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Electronic Supplementary Information

A Conceptual DFT Study of the Hydrogen Trapping Efficiency in Metal Functionalized BN System

Madhu Samolia and T. J. Dhilip Kumar*Department of Chemistry

Indian Institute of Technology RoparRupnagar 140001, India

*E-mail: dhilip@iitrpr.ac.in

Electronic Supplementary Material (ESI) for RSC Advances.This journal is © The Royal Society of Chemistry 2014

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Figure S1: HOMO LUMO orbitals showing hydrogen dissociation mechanism pathway over Ti metal atom and adsorption process in B3N3H6TiHm system

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Table S1: Vibrational frequencies (cm-1) of B3N3H6M and B3N3H6MHm systems[M = Li, Sc, Ti, V; m up to 12]

S.No. B3N3H6Li B3N3H6LiH4 B3N3H6Sc B3N3H6ScH8 B3N3H6Ti B3N3H6TiH12 B3N3H6V B3N3H6VH8

1 79.73 106.99 153.3797 43.4285 134.9 94.66 149.11 143.492 128.05 114.56 204.4323 126.512 316.56 118.79 155.63 197.623 207.87 146.15 227.6698 181.8019 320.77 162.31 232.82 219.344 275.41 180.58 251.9821 193.6962 360.64 196.23 316.84 252.155 283.46 207.03 325.869 233.3354 365.03 257.48 321.78 273.446 400.57 273.69 424.3391 249.419 446.25 270.2 444.5 313.587 521.19 275.89 505.9543 266.9543 497.62 310.12 510.87 335.728 524.17 327.52 517.4695 268.9651 518.18 338.95 512.72 361.259 741.27 368.54 694.6976 303.8127 588.55 371.93 780.26 367.6710 742.19 428.38 701.1309 314.9775 626.83 434.72 789.11 434.2911 776.64 501.29 736.8679 369.4704 675.3 445.37 790.25 456.512 864.49 516.24 761.1802 381.8772 701.61 463.44 855.65 457.8213 904.05 525.21 832.5636 390.033 715.01 490.28 866.69 528.2914 918.96 530.82 840.1181 419.5132 821.99 493.87 871.84 539.5315 928.34 555.89 870.7259 462.8619 836.25 506.39 905.48 546.1716 945.18 626.56 880.0899 499.6627 858.59 517.78 907.33 573.4917 947.23 649.98 890.9566 503.434 876.5 529.7 916.73 618.9618 957.65 677.05 916.9337 505.8662 921.54 538.27 953.09 642.0119 1051.39 759.17 1013.2345 511.1519 982.14 554.29 1031.26 677.720 1069.04 771.88 1021.3653 522.0083 1011.31 565.6 1053.25 726.8821 1086.86 858.58 1036.3048 564.3558 1020.76 627.16 1054.38 748.9422 1234.34 883.33 1189.6166 680.4972 1170.39 661.94 1187.53 789.0123 1344.52 906.43 1277.307 736.0673 1252.09 682.84 1319.6 804.7224 1394.3 907.03 1304.2171 746.2689 1262.8 705.45 1337.57 811.1825 1406.99 914.71 1308.5497 751.315 1309.01 717.14 1338.71 837.7326 1463.96 924.52 1398.1968 756.918 1330.23 752.81 1426.68 851.7327 1512.71 935.33 1426.4836 807.9313 1370.99 756.84 1429.29 870.8628 2700.08 958.2 2644.0265 874.2511 2642.91 773.94 2751.41 879.2229 2704.65 1027.57 2646.6859 890.2187 2644.75 798.31 2755.62 895.6330 2712.85 1049.29 2651.0178 900.9421 2649.82 810.15 2763.29 911.7431 3635.46 1062.01 3614.1555 919.7125 3712.84 830.39 3671.41 921.8432 3708.6 1210.37 3616.329 944.1416 3714.7 835.57 3674.41 932.733 3709.63 1321.47 3617.2955 944.8096 3715.85 850.77 3677.95 937.7334 1327.26 949.6338 874.74 994.6935 1387.91 958.7659 882.72 1036.636 1424.87 999.9644 912.8 1064.3337 1441.38 1042.0882 925.58 1076.44

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38 2682.24 1061.667 926.6 1184.0939 2685.61 1067.3203 949.79 1197.940 2698.62 1119.0704 955.68 1250.9241 3699.01 1302.2758 1036.81 1330.8542 3700.35 1341.1903 1052.66 1343.8543 3725.99 1345.284 1070.78 1346.8144 3931.92 1369.6373 1090.59 1359.4345 3974.67 1399.6642 1141.09 1415.746 1443.7809 1166.04 1454.147 1443.8579 1209.84 1467.748 2016.5544 1314.99 2776.449 2574.7045 1326.39 2783.5950 2669.7863 1335.4 2796.4851 2675.0968 1357.5 3545.0852 3683.2255 1379.43 3645.4353 3684.9118 1415.76 3649.7654 3707.1707 1423.58 3653.3355 4103.3066 1477.09 3791.0256 4158.8086 1515.16 3800.9457 4164.4588 1539.16 3969.2658 1809.0859 2524.7860 2645.1761 2651.9162 3458.8563 3529.5764 3588.7465 3664.5866 3701.2167 3718.8568 3848.9769 4029.81

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Table S2: Vibrational frequencies (cm-1) of B3N3HXM2 and B3N3HXM2Hm systems [M = Li, Sc, Ti, V; X = 4, 6; m = up to 16]

S.No. B3N3H4Li2 B3N3H4Li2H12 B3N3H6Sc2 B3N3H6ScH16 B3N3H6Ti2 B3N3H6Ti2H16 B3N3H6V2 B3N3H6V2H16

1 163.61 55.48 125.846 85.7203 134.0540 115.0464 179.753 142.5359

2 255.09 58.33 184.2537 104.305 180.7057 133.128 268.6664 191.767

3 266.53 103.22 219.9475 118.797 198.9771 146.785 270.5513 201.2366

4 278.95 109.05 256.1686 123.1137 277.4748 193.4365 313.8341 205.9845

5 335.38 118.76 302.509 141.4433 290.2556 215.5317 421.1144 228.3096

6 380.02 135.65 318.0841 182.0891 326.0268 230.7354 426.1517 238.4101

7 428.24 161.06 357.3106 193.8476 331.8201 239.1336 450.228 264.7688

8 447.91 161.13 362.0502 203.6173 364.2098 276.9264 542.2563 288.8135

9 491.56 175.79 405.0539 219.5856 404.9098 310.1143 544.2936 310.644

10 515.05 195.2 503.4992 240.993 486.0137 318.4035 578.1281 314.3814

11 580.05 198.19 527.6349 250.9725 509.3883 349.3581 581.9132 327.7899

12 796.03 212.09 595.5894 264.4048 651.6089 362.8985 704.8584 335.2501

13 872.21 219.46 616.558 271.4035 655.2122 382.0155 706.8475 372.5947

14 879.37 225.75 643.5326 278.9704 682.3942 397.1169 713.1197 379.8201

15 897.87 241 716.6205 294.344 754.9356 423.6242 819.9912 389.6408

16 920.21 247.21 739.1544 300.312 766.0403 440.8132 821.6443 393.9171

17 957 260.86 772.0595 331.6831 773.6627 457.3796 828.4696 406.0342

18 972.58 263.04 773.8332 350.6727 817.5158 471.3787 860.7667 420.6543

19 974.59 291.91 788.2195 359.0515 821.1245 494.1566 968.35 435.3497

20 975.88 295.39 808.5464 392.794 857.1023 506.5941 994.2568 447.4365

21 1027.02 298.19 901.142 396.3904 910.8400 525.6046 998.2859 461.4543

22 1149.83 305.71 913.9666 403.7049 935.2897 532.0894 999.3636 478.9295

23 1268.34 315.59 943.0989 413.1514 941.7243 549.5959 999.9697 520.0253

24 1278.05 323.33 967.2081 421.0805 954.5790 575.497 1013.0998 521.5931

25 1379.87 333.51 1022.7319 441.6057 981.7135 578.723 1109.2804 536.2989

26 1434.02 343.97 1105.5765 450.2784 1099.4728 651.6333 1162.8699 543.5645

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27 2619.07 345.5 1201.6241 458.6547 1148.5929 665.9784 1165.1656 549.3365

28 2628.19 373.31 1206.2177 501.0458 1252.2963 692.9813 1308.5189 555.0841

29 3681.28 383.43 1269.7277 507.1053 1311.0310 721.3035 1369.6354 560.7075

30 3682.74 385.41 1301.4288 510.2331 1312.4283 732.3258 1371.1103 597.477

31 405.45 2660.56 519.9077 2611.9487 742.3482 2785.9505 599.2373

32 427.25 2664.055 541.4643 2644.5090 749.2314 2790.721 637.8593

33 488.09 2695.7474 554.6084 2646.9114 753.9996 2801.7774 638.9872

34 516.75 3676.0412 580.9092 3550.8849 758.7803 3535.8967 655.5083

35 577.49 3685.0394 602.5406 3559.7188 773.5923 3552.8199 662.8063

36 647.47 3687.3969 609.9717 3560.8348 780.3996 3571.1451 706.8391

37 648.55 631.0879 785.1307 707.859538 670.99 684.0756 791.9459 738.391739 671.82 688.7623 801.0424 745.645540 776.82 712.1062 815.0394 756.438941 781.08 723.5281 829.1251 766.354442 801.26 733.1772 839.2429 790.836343 870.12 744.5357 855.5924 805.426344 886.08 776.8905 858.2963 807.513445 900.09 792.9476 881.9018 818.243346 922.56 795.2256 897.1413 822.692247 965.28 812.4745 908.2042 844.580448 966.61 826.814 943.6787 854.699749 968.85 839.0018 969.4432 855.999350 978.76 910.7418 981.671 898.738251 1036.45 915.7002 996.468 972.157952 1152.36 917.9543 1025.902 1004.639353 1272.4 921.9841 1037.8614 1005.379354 1287.52 964.561 1069.1197 1015.191155 1382.46 981.3853 1108.4784 1024.807756 1429.71 986.0851 1166.2036 1028.475557 2591.83 1020.6799 1242.0671 1055.987158 2601.64 1035.0147 1242.8383 1058.934659 3674.99 1042.0446 1275.1555 1070.070860 3676.75 1061.8592 1304.769 1076.219161 4336.25 1071.075 1319.4474 1097.993862 4340.62 1100.6838 1326.0902 1215.9846

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63 4448.67 1145.002 1350.9057 1228.891364 4448.83 1259.8401 1377.7048 1262.908365 4464.57 1312.3964 1378.6886 1264.522266 4465.1 1322.6894 1407.2774 1309.574167 1361.4772 1418.6919 1315.245868 1391.4414 1457.4856 1327.530469 1425.1532 1563.5227 1403.993470 1443.2294 1578.2923 1409.446971 1505.9913 1950.3801 2789.979472 2018.0167 2152.6677 2799.234773 2549.5951 2219.1096 2803.867174 2584.8965 2584.2054 3578.87275 2703.5621 2694.2296 3592.660776 3594.0086 3273.2416 3594.267577 3657.5761 3477.9173 3770.914878 3676.1582 3554.2126 3776.087479 3899.9659 3581.7513 3841.71780 3936.6457 3664.6682 3870.210981 4063.5442 3682.0733 4072.943982 4126.0547 3688.5981 4077.539583 4285.95 3710.7687 4087.315184 4296.1485 3905.9329 4092.9408

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Table S3: Vibrational frequencies (cm-1) of B3N3H3M3 system[M = Li, Sc, Ti, V]

S.No. B3N3H3Li3 B3N3H3Sc3 B3N3H3Ti3

1 133.66 12.2682 20.21362 147.14 20.6538 129.58983 149.5 24.5108 132.49354 298.88 89.2975 164.18145 299.66 96.3932 191.9816 328.45 116.1912 254.01227 328.92 257.5495 334.97288 424.21 263.9452 339.14729 507.4 274.5872 339.644910 508.92 313.9985 352.217711 509.67 315.3773 400.403312 604.23 430.8176 516.347813 746.46 710.112 668.989314 750.16 712.9677 670.716415 875.11 899.8338 811.241316 895.06 906.1236 833.53117 896.2 910.8959 839.639518 919.31 915.0209 913.37619 959.33 957.6671 955.344620 1068.93 961.3482 1010.876721 1072.44 1015.7566 1025.91122 1245.05 1162.8642 1225.031223 1276.16 1182.4218 1236.104324 1285.87 1204.8428 1257.686825 1288.14 1206.0953 1263.828326 1462.22 1357.4001 1433.846127 1465.37 1358.2422 1441.27128 1996.41 2565.8055 2312.153929 2003.35 2571.8799 2321.881730 2032.12 2585.8421 2345.7027

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A1: Optimized Structure of B3N3H6Li (C1 symmetry)

B N 1 B1 N 1 B2 2 A1 B 2 B3 1 A2 3 D1 0 B 3 B4 1 A3 2 D2 0 N 4 B5 2 A4 1 D3 0 Li 2 B6 1 A5 3 D4 0 H 4 B7 2 A6 1 D5 0 H 6 B8 4 A7 2 D6 0 H 5 B9 3 A8 1 D7 0 H 3 B10 1 A9 2 D8 0 H 1 B11 3 A10 5 D9 0 H 2 B12 1 A11 3 D10 0 B1= 1.44812963 B2= 1.42138362 B3= 1.44813634 B4 =1.43210094 B5= 1.42137963 B6= 2.28495665 B7= 1.19017560 B8= 1.00557991 B9= 1.19087832 B10= 1.00557916 B11= 1.19017635 B12 =1.00984701 A1= 117.00419761 A2= 121.82548962 A3= 123.05398989 A4= 117.00481863 A5= 97.88541535 A6= 120.79963052 A7= 118.46493929 A8= 121.34293075 A9= 118.46488164 A10 = 122.18598192 A11= 117.68895216 D1= 9.94257422 D2= -4.55391713 D3= -9.94112500 D4= -94.46426943 D5= 171.16620558 D6= -176.64487506 D7= -179.81027357 D8= 176.64255446 D9= 176.57047803

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D10= 170.56046091

A2: Optimized Structure of B3N3H6LiH4 (C1 symmetry)

B N 1 B1 N 1 B2 2 A1 B 2 B3 1 A2 3 D1 0B 3 B4 1 A3 2 D2 0N 5 B5 3 A4 1 D3 0Li 4 B6 2 A5 1 D4 0H 4 B7 2 A6 1 D5 0H 6 B8 5 A7 3 D6 0H 5 B9 3 A8 1 D7 0H 3 B10 1 A9 2 D8 0H 1 B11 2 A10 4 D9 0H 2 B12 1 A11 3 D10 0H 7 B13 4 A12 2 D11 0H 7 B14 4 A13 2 D12 0H 7 B15 4 A14 2 D13 0H 7 B16 4 A15 2 D14 0B1=1.43374601 B2=1.43721489 B3=1.46126859 B4=1.43721908 B5=1.43374153 B6=2.16921014 B7=1.18900705 B8=1.00612470 B9=1.19292539 B10=1.00423634 B11=1.19292132 B12=1.00612768 B13=1.92707188 B14=1.89969276 B15=1.89926782 B16=1.92641726 A1=117.33876944 A2=124.43184129 A3=121.47852115 A4=117.34003331 A5=71.92658194 A6=123.93592921 A7=117.09456215 A8=121.91238607 A9=118.89472717 A10=120.73369794

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A11=117.08764347 A12=118.64522819 A13=101.56021425 A14=101.52995426 A15=118.64438810 D1=5.71457702 D2=8.05432940 D3=-8.04437416 D4=-78.53966086 D5=159.61552820 D6=-174.92527879 D7=172.80582392 D8=178.14264025 D9=-173.42953624 D10=174.90534567 D11=-175.57747932 D12=-159.28707937 D13=-79.38585632 D14=-63.12721687

B1: Optimized Structure of B3N3H6Sc (C1 symmetry)

B B 1 B1B 1 B2 2 A1N 1 B3 3 A2 2 D1 0N 1 B4 4 A3 2 D2 0N 2 B5 1 A4 4 D3 0H 5 B6 1 A5 4 D4 0H 1 B7 4 A6 2 D5 0H 3 B8 1 A7 4 D6 0H 6 B9 2 A8 1 D7 0H 2 B10 1 A9 4 D8 0H 4 B11 1 A10 5 D9 0Sc 6 B12 2 A11 1 D10 0B1=2.58239588B2=2.58227675B3=1.45315376B4=1.45350280B5=1.45401801B6=1.01010166B7=1.18873874B8=1.18863688B9=1.01014092

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B10=1.18856100B11=1.01010003B12=2.47014646A1=60.02566336A2=87.37365817A3=114.68964190A4=87.30665211A5=117.34895702A6=122.65626006A7=149.88972787A8=117.34005774A9=149.85732649A10=117.35711206A11=75.67600796D1=1.12784474D2=-3.91796954D3=-176.54130352D4=-177.98717016D5=175.56810447D6=175.58585360D7=-179.97925488D8=8.22415852D9=178.12630575D10=58.59066288

B2: Optimized Structure of B3N3H6ScH8 (C1 symmetry)

B B 1 B1B 2 B2 1 A1 N 1 B3 2 A2 3 D1 0N 1 B4 4 A3 2 D2 0N 2 B5 1 A4 5 D3 0H 5 B6 1 A5 4 D4 0H 1 B7 5 A6 3 D5 0H 3 B8 2 A7 1 D6 0H 6 B9 2 A8 1 D7 0H 2 B10 1 A9 5 D8 0H 4 B11 1 A10 5 D9 0Sc 5 B12 1 A11 4 D10 0H 13 B13 5 A12 1 D11 0H 3 B14 2 A13 1 D12 0H 13 B15 5 A14 1 D13 0H 13 B16 5 A15 1 D14 0H 13 B17 5 A16 1 D15 0H 13 B18 5 A17 1 D16 0H 13 B19 5 A18 1 D17 0

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H 13 B20 5 A19 1 D18 0B1=2.54520123B2=2.67881987B3=1.45192342B4=1.41431816B5=1.41431975B6=1.00689870B7=1.19351612B8=1.20133562B9=1.00689693B10=1.19351328B11=1.00539658B12=2.39355001B13=1.88136466B14=1.27767753B15=2.24566638B16=2.28974100B17=2.23345259B18=2.23355160B19=2.24566114B20=2.28958644A1=61.63714459A2=28.77859967A3=116.06395283A4=88.66620241A5=116.59973306A6=122.84535258A7=125.78242859A8=116.60335795A9=148.32197608A10=117.93170318A11=85.61924829A12=138.34747131A13=116.55322231A14=83.64210091A15=71.94491677A16=125.80291051A17=114.18817055A18=143.59186162A19=134.30036630D1=-165.47249933D2=-19.20878651D3=0.00106028D4=-176.74718864D5=-171.40799195D6=-112.89530755

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D7=-174.14204374D8=-174.48807754D9=175.93920050D10=-49.46281663D11=-132.86054362D12=105.65187712D13=-99.26852574D14=-83.81282021D15=-6.93284383D16=-25.04828535D17=117.22104542D18=91.57893882

C1: Optimized Structure of B3N3H6Ti (C1 symmetry)

B B 1 B1 B 2 B2 1 A1 N 2 B3 1 A2 3 D1 0N 3 B4 2 A3 1 D2 0N 3 B5 2 A4 1 D3 0H 5 B6 3 A5 2 D4 0H 1 B7 4 A6 2 D5 0H 3 B8 2 A7 1 D6 0H 6 B9 3 A8 2 D7 0H 2 B10 1 A9 4 D8 0H 4 B11 2 A10 1 D9 0Ti 1 B12 4 A11 2 D10 0B1=2.56944308 B2=2.59689603 B3=1.47076567 B4=1.44504525 B5=1.44503374 B6=1.00505788 B7=1.19380074 B8=1.19431034 B9=1.00507089 B10=1.19379234 B11=1.00461547 B12=2.16657248 A1=60.34920452 A2=29.13205305 A3=87.47615341 A4=28.18963094 A5=118.01256068

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A6=122.84297081 A7=149.86687863 A8=118.00884061 A9=151.17271490 A10=118.44650097 A11=74.03064656 D1=-160.84964718 D2=-0.99196965 D3=-177.90460639 D4=173.98949070 D5=-169.60143032 D6=168.79310900 D7=-172.16204118 D8=-18.37781662 D9=-166.38874379 D10=-41.10967208

C2: Optimized Structure of B3N3H6Ti H12 (C1 symmetry)

B B 1 B1 B 1 B2 2 A1 N 2 B3 1 A2 3 D1 0N 1 B4 4 A3 2 D2 0N 2 B5 1 A4 5 D3 0H 5 B6 1 A5 4 D4 0H 1 B7 5 A6 3 D5 0H 3 B8 1 A7 5 D6 0H 6 B9 2 A8 1 D7 0H 2 B10 1 A9 5 D8 0H 4 B11 2 A10 1 D9 0Ti 6 B12 2 A11 1 D10 0H 3 B13 1 A12 5 D11 0H 13 B14 6 A13 2 D12 0H 13 B15 6 A14 2 D13 0H 13 B16 6 A15 2 D14 0H 13 B17 6 A16 2 D15 0H 13 B18 6 A17 2 D16 0H 13 B19 6 A18 2 D17 0H 13 B20 6 A19 2 D18 0H 13 B21 6 A20 2 D19 0H 13 B22 6 A21 2 D20 0H 13 B23 6 A22 2 D21 0H 13 B24 6 A23 2 D22 0B1=2.50719640 B2=2.58821128

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B3=1.41151139 B4=1.39749552 B5=1.45607512 B6=1.00521730 B7=1.19702426 B8=1.20743335 B9=1.00769048 B10=1.19749345 B11=1.00449621 B12=2.24801475 B13=1.33333248 B14=1.75282013 B15=2.10057437 B16=2.17837825 B17=1.98266681 B18=1.98702423 B19=1.92592821 B20=1.91165477 B21=1.93628362 B22=1.94501553 B23=1.92347945 B24=1.93092548 A1=62.09266681 A2=29.58462417 A3=118.60744143 A4=90.31150876 A5=117.39335818 A6=122.08056069 A7=132.23560232 A8=111.77461910 A9=150.10914853 A10=118.75700840 A11=115.26494274 A12=116.29594457 A13=137.38317336 A14=149.44970214 A15=138.13307946 A16=75.44598231 A17=80.17501460 A18=80.05373823 A19=82.52400589 A20=136.48910920 A21=131.77512823 A22=86.67259522 A23=77.92861302 D1=171.96615344

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D2=-7.52864449 D3=4.41980082 D4=176.82798081 D5=-178.40390470 D6=-61.92843064 D7=-146.07452613 D8=-164.40318724 D9=169.23349257 D10=93.71667862 D11=76.62668139 D12=109.76576725 D13=14.97501101 D14=-14.24363253 D15=138.62294592 D16=161.00649139 D17=42.13210409 D18=66.10731533 D19=-149.29407048 D20=-117.18254655 D21=-52.76073345 D22=-30.60658927

D1: Optimized Structure of B3N3H6V (C1 symmetry)

B N 1 B1 N 1 B2 2 A1 B 2 B3 1 A2 3 D1 0 B 3 B4 1 A3 2 D2 0 N 5 B5 3 A4 1 D3 0 H 1 B6 3 A5 5 D4 0 H 3 B7 1 A6 2 D5 0 H 5 B8 3 A7 1 D6 0 H 6 B9 5 A8 3 D7 0 H 4 B10 2 A9 1 D8 0 H 2 B11 1 A10 3 D9 0 V 2 B12 1 A11 3 D10 0 B1=1.45275289 B2=1.45263519 B3=1.45263052 B4=1.45232725 B5=1.45273670 B6=1.18461533 B7=1.00845870 B8=1.18478593 B9=1.00840183

18

B10=1.18442822 B11=1.00823077 B12=2.28460307 A1=115.45656024 A2=124.43149882 A3=124.45512829 A4=115.43540149 A5=122.20200256 A6=117.70011911 A7=122.21591953 A8=117.69126184 A9=122.20686995 A10=117.73272244 A11=74.27013471 D1=4.43694287 D2=-4.63895323 D3=4.84362967 D4=179.73284544 D5=179.65095241 D6=-179.64859632 D7=179.51123555 D8=179.89290977 D9=-179.70248972 D10=-53.21340530

D2: Optimized Structure of B3N3H6VH8 (C1 symmetry)

B N 1 B1 N 1 B2 2 A1 B 2 B3 1 A2 3 D1 0B 3 B4 1 A3 2 D2 0N 4 B5 2 A4 1 D3 0H 1 B6 3 A5 5 D4 0H 3 B7 1 A6 2 D5 0H 5 B8 3 A7 1 D6 0H 6 B9 4 A8 2 D7 0H 4 B10 2 A9 1 D8 0H 2 B11 1 A10 3 D9 0V 6 B12 4 A11 2 D10 0H 13 B13 6 A12 4 D11 0H 13 B14 6 A13 4 D12 0H 13 B15 6 A14 4 D13 0H 13 B16 6 A15 4 D14 0H 13 B17 6 A16 4 D15 0

19

H 13 B18 6 A17 4 D16 0H 13 B19 6 A18 4 D17 0H 13 B20 6 A19 4 D18 0B1=1.45394023 B2=1.44743833 B3=1.43641453 B4=1.43493411 B5=1.45640108 B6=1.18281633 B7=1.00940573 B8=1.18297217 B9=1.00968782 B10=1.18220393 B11=1.00961850 B12=2.27545169 B13=1.98192792 B14=1.95796832 B15=1.92343803 B16=1.91743755 B17=1.86431411 B18=1.85091143 B19=1.92060651 B20=1.90628273 A1=113.49367672 A2=125.61870991 A3=125.39582292 A4=112.94504650 A5=123.33861724 A6=116.97229937 A7=123.38448782 A8=116.60509675 A9=123.70792139 A10=116.91213616 A11= 81.68220597 A12=139.93958412 A13=137.67501833 A14=88.56090705 A15=85.00978030 A16=103.27318280 A17=89.35093864 A18=150.17418546 A19=137.54231336 D1=8.61893311 D2=-7.23992795 D3=-19.02702943 D4=172.07259008

20

D5=-178.46294328 D6=-170.75555403 D7=-175.02797090 D8=167.81837647 D9=178.30435700 D10=-44.79436688 D11=-17.14308410 D12=16.94672601 D13=-147.17149184 D14=-170.20621933 D15=-87.96921085 D16=-67.62327665 D17=164.60876015 D18=130.51571776

E1: Optimized Structure of B3N3H3Li2 (C1 symmetry)

B N 1 B1N 1 B2 2 A1B 2 B3 1 A2 3 D1 0B 3 B4 1 A3 2 D2 0N 5 B5 3 A4 1 D3 0H 1 B6 2 A5 4 D4 0H 4 B7 2 A6 1 D5 0Li 3 B8 1 A7 2 D6 0Li 3 B9 1 A8 2 D7 0H 5 B10 3 A9 1 D8 0B1=1.43567454B2=1.45212469B3=1.43567298B4=1.43509123B5=1.43509623B6=1.20197172B7=1.20197334B8=2.11701757B9=2.11701630B10=1.19367102A1=117.82857968A2=117.74297511A3=130.35040417A4=105.89917973A5=123.64921388A6=123.64961032A7=71.83016500

21

A8=71.83027811A9=127.05062469D1=-0.00000000D2=0.00000000D3=0.00000000D4=180.00000000D5=-180.00000000D6=-53.89359068D7=53.89378234D8=-180.00000000

E2: Optimized Structure of B3N3H3Li2H12 (C1 symmetry)

B N 1 B1 N 1 B2 2 A1 B 2 B3 1 A2 3 D1 0B 3 B4 1 A3 2 D2 0N 5 B5 3 A4 1 D3 0H 1 B6 3 A5 5 D4 0H 5 B7 3 A6 1 D5 0H 4 B8 2 A7 1 D6 0Li 2 B9 1 A8 3 D7 0Li 6 B10 5 A9 3 D8 0Li 3 B11 1 A10 2 D9 0H 10 B12 2 A11 1 D10 0H 10 B13 2 A12 1 D11 0H 11 B14 6 A13 5 D12 0H 11 B15 6 A14 5 D13 0H 12 B16 3 A15 1 D14 0H 12 B17 3 A16 1 D15 0H 10 B18 2 A17 1 D16 0H 10 B19 2 A18 1 D17 0H 11 B20 6 A19 5 D18 0H 11 B21 6 A20 5 D19 0H 12 B22 3 A21 1 D20 0H 12 B23 3 A22 1 D21 0H 10 B24 2 A23 1 D22 0H 10 B25 2 A24 1 D23 0H 11 B26 6 A25 5 D24 0H 11 B27 6 A26 5 D25 0H 12 B28 3 A27 1 D26 0H 12 B29 3 A28 1 D27 0B1=1.42513672 B2=1.41819392 B3=1.41823865

22

B4=1.42538658 B5=1.41785163 B6=1.27613849 B7=1.27533898 B8=1.27483987 B9=1.78691059 B10=1.79066999 B11=1.78710083 B12=2.23601960 B13=2.08115357 B14=2.34951799 B15=2.14391147 B16=2.14249870 B17=2.37291987 B18=2.46842076 B19=2.20135969 B20=2.27952328 B21=2.10777052 B22=2.08880109 B23=2.25083293 B24=2.27856609 B25=2.20766946 B26=2.28066208 B27=2.10938085 B28=2.34217300 B29=2.24008584 A1=127.99327500 A2=112.07910772 A3=111.99569665 A4=127.91947271 A5=117.75797061 A6=114.32103639 A7=117.84440599 A8=83.75189919 A9=163.92334235 A10=164.31580801 A11=114.74184258 A12=95.42843820 A13=106.65216749 A14=88.40480409 A15=86.84843219 A16=104.82103209 A17=101.36793496 A18=84.32622631 A19=111.79508425 A20=92.91985277

23

A21=94.74018175 A22=113.80492069 A23=152.02494529 A24=144.04605632 A25=111.72345909 A26=92.85933414 A27=157.95367113 A28=148.46861292 D1=-0.18325181 D2=-0.02156708 D3=0.25252220 D4=179.91855709 D5=-179.72154977 D6=-179.70692819 D7=-179.13868304 D8=178.76172554 D9=176.36041279 D10=-100.75006171 D11=-101.00467529 D12=0.75566426 D13=0.76321024 D14=-6.72564065 D15=-6.82934339 D16=173.08686626 D17=172.43257862 D18=85.73053163 D19=86.79359738 D20=81.17296129 D21=83.28979328 D22=96.46458050 D23=63.65068108 D24=-84.18162049 D25=-85.27765968 D26=-90.42227673 D27=-126.29122262 F1: Optimized Structure of B3N3H6Sc2 (C1 symmetry)

B N 1 B1N 1 B2 2 A1B 2 B3 1 A2 3 D1 0B 3 B4 1 A3 2 D2 0N 5 B5 3 A4 1 D3 0H 1 B6 3 A5 5 D4 0H 3 B7 1 A6 2 D5 0H 6 B8 5 A7 3 D6 0

24

H 4 B9 2 A8 1 D7 0Sc 2 B10 1 A9 3 D8 0Sc 4 B11 2 A10 1 D9 0H 5 B12 3 A11 1 D10 0H 2 B13 1 A12 3 D11 0B1=1.55362953B2=1.55054033B3=1.55252477B4=1.48277403B5=1.48258344B6=1.18944261B7=1.00745445B8=1.00741812B9=1.18930064B10=2.11279648B11=2.24697735B12=1.18619432B13=1.00791801A1=105.92188096A2=120.45591121A3=128.70002004A4=109.70821566A5=118.83077656A6=113.92305058A7=115.89464914A8=120.60773363A9=86.53631838A10=79.58298414A11=124.81363305A12=113.78037889D1=47.03747825D2=-32.37338291D3=19.24665144D4=-171.86697387D5=162.08983203D6=175.45267979D7=174.32227379D8=-36.89634157D9=24.97408457D10=-169.86654873D11=-172.54119947

F2: Optimized Structure of B3N3H6Sc2H16 (C1 symmetry)

B N 1 B1

25

N 1 B2 2 A1 B 2 B3 1 A2 3 D1 0B 3 B4 1 A3 2 D2 0N 5 B5 3 A4 1 D3 0H 1 B6 3 A5 5 D4 0H 3 B7 1 A6 2 D5 0H 6 B8 5 A7 3 D6 0H 4 B9 2 A8 1 D7 0Sc 2 B10 1 A9 3 D8 0Sc 4 B11 2 A10 1 D9 0H 5 B12 3 A11 1 D10 0H 2 B13 1 A12 3 D11 0H 11 B14 2 A13 1 D12 0H 11 B15 2 A14 1 D13 0H 12 B16 4 A15 2 D14 0H 1 B17 3 A16 5 D15 0H 11 B18 2 A17 1 D16 0H 11 B19 2 A18 1 D17 0H 12 B20 4 A19 2 D18 0H 12 B21 4 A20 2 D19 0H 11 B22 2 A21 1 D20 0H 11 B23 2 A22 1 D21 0H 12 B24 4 A23 2 D22 0H 12 B25 4 A24 2 D23 0H 11 B26 2 A25 1 D24 0H 11 B27 2 A26 1 D25 0H 12 B28 4 A27 2 D26 0H 12 B29 4 A28 2 D27 0B1=1.57507008 B2=1.56263898 B3=1.57121788 B4=1.43087170 B5=1.45946983 B6=1.20086345 B7=1.00680952 B8=1.00890225 B9=1.20745950 B10=2.17305183 B11=2.21992234 B12=1.18990371 B13=1.01230402 B14=1.84292744 B15=1.84480341 B16=1.86077413 B17=1.27680983 B18=2.35899954

26

B19=2.33928291 B20=2.16936421 B21=2.13226316 B22=2.29836718 B23=2.30879489 B24=2.22057413 B25=2.30540600 B26=2.25711771 B27=2.25462255 B28=2.22826801 B29=2.16137419 A1=105.79426550 A2=123.09736747 A3=126.11733788 A4=114.89164929 A5=114.65929247 A6=113.98793297 A7=115.31118911 A8=114.84656084 A9=114.71138588 A10= 82.01455079 A11=123.44428924 A12=110.98926753 A13=101.00955084 A14=115.49024099 A15=150.03538401 A16=105.67732000 A17=132.33778077 A18=127.87918263 A19=88.81384894 A20=68.47995646 A21=89.52458464 A22=84.36510025 A23=134.82790772 A24=116.53854799 A25=156.41572004 A26=149.96440593 A27=89.14843931 A28=69.28038914 D1=37.65937422 D2=6.23301170 D3=-26.06939627 D4=-120.68164113 D5= 165.03323199 D6=-162.81985344 D7=-175.99475981

27

D8=-54.50802897 D9=25.06892659 D10=166.03250987 D11=173.56613119 D12=-146.92775214 D13=9.28114441 D14=122.07335946 D15=121.13724292 D16=119.24205969 D17=142.51276869 D18=86.79501380 D19=89.49944742 D20=-56.49821868 D21=-74.48590512 D22=-131.35505589 D23=-124.54262408 D24= -61.85208683 D25=-103.30543196 D26=165.79998868 D27=163.44040442

G1: Optimized Structure of B3N3H6Ti2 (C1 symmetry)

B B 1 B1B 2 B2 1 A1N 2 B3 1 A2 3 D1 0N 3 B4 2 A3 1 D2 0N 3 B5 2 A4 1 D3 0H 5 B6 3 A5 2 D4 0H 1 B7 5 A6 3 D5 0H 3 B8 2 A7 1 D6 0H 6 B9 3 A8 2 D7 0H 2 B10 1 A9 5 D8 0H 4 B11 2 A10 1 D9 0Ti 1 B12 5 A11 3 D10 0Ti 4 B13 2 A12 1 D11 0 B1=2.75580863 B2=2.65600940 B3=1.51101140 B4=1.51110764 B5=1.52212777 B6=1.01355029 B7=1.19020580 B8=1.18636833

28

B9=1.01428351 B10=1.18636426 B11=1.01354809 B12=2.14766057 B13=2.18735481 A1=61.18908234 A2=25.63722654 A3=85.39407160 A4=29.25365430 A5=114.15359376 A6=121.08741397 A7=150.44803679 A8=114.10223077 A9=145.37117537 A10=114.15638651 A11=79.46529226 A12=72.34767215 D1=-159.04407280 D2=-8.91385248 D3=129.11988125 D4=-175.30518137 D5=-169.80753494 D6=159.09171387 D7=143.00473866 D8=170.75300994 D9=-166.39410894 D10=46.15027404 D11=70.98821148

G2: Optimized Structure of B3N3H6Ti2H16 (C1 symmetry)B B 1 B1B 2 B2 1 A1N 2 B3 1 A2 3 D1 0N 3 B4 2 A3 1 D2 0N 2 B5 1 A4 4 D3 0H 5 B6 3 A5 2 D4 0H 1 B7 4 A6 2 D5 0H 3 B8 2 A7 1 D6 0H 6 B9 2 A8 1 D7 0H 2 B10 1 A9 4 D8 0H 4 B11 2 A10 1 D9 0Ti 3 B12 2 A11 1 D10 0Ti 4 B13 2 A12 1 D11 0H 1 B14 4 A13 2 D12 0H 13 B15 3 A14 2 D13 0

29

H 3 B16 2 A15 1 D14 0H 14 B17 4 A16 2 D15 0H 13 B18 3 A17 2 D16 0H 13 B19 3 A18 2 D17 0H 14 B20 4 A19 2 D18 0H 14 B21 4 A20 2 D19 0H 13 B22 3 A21 2 D20 0H 13 B23 3 A22 2 D21 0H 14 B24 4 A23 2 D22 0H 14 B25 4 A24 2 D23 0H 13 B26 3 A25 2 D24 0H 13 B27 3 A26 2 D25 0H 14 B28 4 A27 2 D26 0H 14 B29 4 A28 2 D27 0B1=2.52560851B2=2.75213113B3=1.44013498B4=1.53384462B5=1.46385332B6=1.00623130B7=1.20100968B8=1.25691772B9=1.00839360B10=1.19120125B11=1.00574694B12=2.26413019B13=2.27794169B14=1.29267017B15=1.73789731B16=1.25013625B17=1.75488980B18=1.90100263B19=1.86283776B20=1.94067694B21=1.97755974B22=1.92816800B23=1.94977646B24=1.94857986B25=1.90093037B26=2.02773210B27=2.00789465B28=2.03596990B29=2.04810185A1=62.94038384A2=33.51127909A3=79.59332921

30

A4=84.29160843A5=116.22361847A6=115.38919217A7=129.39914418A8=113.76233334A9=149.83782085A10=118.20111375A11=79.54132013A12=76.17966649A13=107.99167743A14=92.77804710A15=113.76872006A16=156.55341439A17=156.66210006A18=132.08084150A19=76.71159261A20=85.78824244A21=108.63193160A22=130.31743195A23=82.33689363A24=101.07658681A25=122.00558738A26=103.08088255A27=131.29164315A28=109.64197156D1=-137.60947071D2=-10.35558156D3=151.90377814D4=-165.33060324D5=-179.44747862D6=100.23147125D7=164.80747131D8=-59.46822184D9=-147.43558493D10=61.47724846D11=87.05357714D12=-60.53879996D13=91.50044227D14=-117.68721704D15=136.81861945D16=20.37993196D17=22.07048833D18=80.52863674D19=102.03977993D20=169.57243858D21=159.04755119

31

D22=172.64296255D23=-173.04836906D24=-114.63511435D25=-127.25820105D26=24.35852339D27=24.09954963

H1: Optimized Structure of B3N3H6V2 (C1 symmetry)

B N 1 B1 N 1 B2 2 A1 B 2 B3 1 A2 3 D1 0B 3 B4 1 A3 2 D2 0N 5 B5 3 A4 1 D3 0H 1 B6 3 A5 5 D4 0H 3 B7 1 A6 2 D5 0H 5 B8 3 A7 1 D6 0H 6 B9 5 A8 3 D7 0H 4 B10 2 A9 1 D8 0H 2 B11 1 A10 3 D9 0V 6 B12 5 A11 3 D10 0V 6 B13 5 A12 3 D11 0B1=1.49981417 B2=1.49980304 B3=1.49977159 B4=1.49952343 B5=1.49972372 B6=1.17845612 B7=1.01683751 B8=1.17872807 B9=1.01692135 B10=1.17840819 B11=1.01676995 B12=2.13205326 B13=2.13177462 A1=108.75493191 A2=131.25758759 A3=131.27415042 A4=108.68474069 A5=125.62467649 A6=114.35172603 A7=125.66692155 A8=114.31627409 A9=160760

32

A10=114.36240698 A11=74.21725923 A12=74.25615680 D1=-0.05079078 D2=0.05561044 D3=-0.04719607 D4=-179.98615183 D5=-179.96353490 D6=179.99223584 D7=-179.98728853 D8=-179.99351219 D9=179.98680630 D10=51.36270919 D11=-51.32793434 H2: Optimized Structure of B3N3H6V2H16 (C1 symmetry)

B N 1 B1 N 1 B2 2 A1 B 2 B3 1 A2 3 D1 0B 3 B4 1 A3 2 D2 0N 4 B5 2 A4 1 D3 0H 1 B6 3 A5 5 D4 0H 3 B7 1 A6 2 D5 0H 5 B8 3 A7 1 D6 0H 6 B9 4 A8 2 D7 0H 4 B10 2 A9 1 D8 0H 2 B11 1 A10 3 D9 0V 2 B12 1 A11 3 D10 0V 6 B13 4 A12 2 D11 0H 13 B14 2 A13 1 D12 0H 13 B15 2 A14 1 D13 0H 14 B16 6 A15 4 D14 0H 14 B17 6 A16 4 D15 0H 13 B18 2 A17 1 D16 0H 13 B19 2 A18 1 D17 0H 14 B20 6 A19 4 D18 0H 14 B21 6 A20 4 D19 0H 13 B22 2 A21 1 D20 0H 13 B23 2 A22 1 D21 0H 14 B24 6 A23 4 D22 0H 14 B25 6 A24 4 D23 0H 13 B26 2 A25 1 D24 0H 13 B27 2 A26 1 D25 0H 14 B28 6 A27 4 D26 0

33

H 14 B29 6 A28 4 D27 0B1=1.49085447 B2=1.48306847 B3=1.47171915 B4=1.48066044 B5=1.47357013 B6=1.18000089 B7=1.01379854 B8=1.17954331 B9=1.01453729 B10=1.17856310 B11=1.01453231 B12=2.24361312 B13=2.23534507 B14=2.01577754 B15=2.02464609 B16=1.93365825 B17=1.92265815 B18=2.03200453 B19=2.01223490 B20=2.02058559 B21=2.00952741 B22=1.90750553 B23=1.89313392 B24=1.90835617 B25=1.89515465 B26=1.92582579 B27=1.91431772 B28=2.02865618 B29=2.00393304 A1=109.13346538 A2=127.86068647 A3=128.90317806 A4=110.51124241 A5=124.15840158 A6=115.59653855 A7=124.30487389 A8=114.38933335 A9=124.77127728 A10=115.59061365 A11=82.29568553 A12=78.89802807 A13=93.69527045 A14=90.37221908 A15=157.13692935 A16=143.91965071

34

A17=126.12250089 A18=131.90802732 A19=91.95844281 A20=91.02652664 A21=104.90303832 A22=85.45770995 A23=104.74491411 A24=86.13421782 A25=159.28879816 A26=145.79761691 A27=130.01375321 A28=133.20454971 D1=23.88477085 D2=-12.17688195 D3=-11.84605620 D4=-173.87824599 D5=169.62304553 D6=-171.96814642 D7=-176.30521772 D8=166.54476548 D9=-173.46894183 D10=-43.76327140 D11=55.37835567 D12=-57.21570397 D13=-78.65112338 D14=-166.58417586 D15=-126.58959280 D16=150.15001845 D17=123.20705996 D18=148.57930203 D19=170.32269656 D20=-140.62772337 D21=-154.12976971 D22=87.22425022 D23=72.61988266 D24=-35.20549757 D25=7.81194444 D26=18.57903306 D27=-10.27457388 I1: Optimized Structure of B3N3H3Li3 (C1 symmetry)

B N 1 B1 N 1 B2 2 A1 B 2 B3 1 A2 3 D1 0B 3 B4 1 A3 2 D2 0

35

N 5 B5 3 A4 1 D3 0H 1 B6 3 A5 5 D4 0H 5 B7 3 A6 1 D5 0H 4 B8 2 A7 1 D6 0Li 2 B9 1 A8 3 D7 0Li 6 B10 5 A9 3 D8 0Li 3 B11 1 A10 2 D9 0B1=1.42549261 B2=1.41757578 B3=1.41742557 B4=1.42549941 B5=1.41714631 B6=1.27802521 B7=1.27831971 B8=1.27824497 B9=1.77132282 B10=1.77043911 B11=1.76962924 A1=128.15638023 A2=111.86077450 A3=111.82423552 A4=128.15537919 A5=117.74625571 A6=114.07598774 A7=117.77981017 A8=82.78196751 A9=165.26804761 A10=165.31932127 D1=-0.07838215 D2=-0.25549902 D3=0.41871118 D4=179.74878114 D5=-179.88634493 D6=-179.89925043 D7=179.85997324 D8=-177.91054725 D9=177.93926753

I2: Optimized Structure of B3N3H6Li3H18 (C1 symmetry)

B N 1 B1 N 1 B2 2 A1 B 2 B3 1 A2 3 D1 0B 3 B4 1 A3 2 D2 0N 5 B5 3 A4 1 D3 0

36

H 1 B6 3 A5 5 D4 0H 5 B7 3 A6 1 D5 0H 4 B8 2 A7 1 D6 0Li 2 B9 1 A8 3 D7 0Li 6 B10 5 A9 3 D8 0Li 3 B11 1 A10 2 D9 0H 10 B12 2 A11 1 D10 0H 10 B13 2 A12 1 D11 0H 11 B14 6 A13 5 D12 0H 11 B15 6 A14 5 D13 0H 12 B16 3 A15 1 D14 0H 12 B17 3 A16 1 D15 0H 10 B18 2 A17 1 D16 0H 10 B19 2 A18 1 D17 0H 11 B20 6 A19 5 D18 0H 11 B21 6 A20 5 D19 0H 12 B22 3 A21 1 D20 0H 12 B23 3 A22 1 D21 0H 10 B24 2 A23 1 D22 0H 10 B25 2 A24 1 D23 0H 11 B26 6 A25 5 D24 0H 11 B27 6 A26 5 D25 0H 12 B28 3 A27 1 D26 0H 12 B29 3 A28 1 D27 0B1=1.42513672 B2=1.41819392 B3=1.41823865 B4=1.42538658 B5=1.41785163 B6=1.27613849 B7=1.27533898 B8=1.27483987 B9=1.78691059 B10=1.79066999 B11=1.78710083 B12=2.23601960 B13=2.08115357 B14=2.34951799 B15=2.14391147 B16=2.14249870 B17=2.37291987 B18=2.46842076 B19=2.20135969 B20=2.27952328 B21=2.10777052 B22=2.08880109

37

B23=2.25083293 B24=2.27856609 B25=2.20766946 B26=2.28066208 B27=2.10938085 B28=2.34217300 B29=2.24008584 A1=127.99327500 A2=112.07910772 A3=111.99569665 A4=127.91947271 A5=117.75797061 A6=114.32103639 A7=117.84440599 A8=83.75189919 A9=163.92334235 A10=164.31580801 A11=114.74184258 A12=95.42843820 A13=106.65216749 A14=88.40480409 A15=86.84843219 A16=104.82103209 A17=101.36793496 A18=84.32622631 A19=111.79508425 A20=92.91985277 A21=94.74018175 A22=113.80492069 A23=152.02494529 A24=144.04605632 A25=111.72345909 A26=92.85933414 A27=157.95367113 A28=148.46861292 D1=-0.18325181 D2=-0.02156708 D3=0.25252220 D4=179.91855709 D5=-179.72154977 D6=-179.70692819 D7=-179.13868304 D8=178.76172554 D9=176.36041279 D10=-100.75006171 D11=-101.00467529

38

D12=0.75566426 D13=0.76321024 D14=-6.72564065 D15=-6.82934339 D16=173.08686626 D17=172.43257862 D18=85.73053163 D19=86.79359738 D20=81.17296129 D21=83.28979328 D22=96.46458050 D23=63.65068108 D24=-84.18162049 D25=-85.27765968 D26=-90.42227673 D27=-126.29122262

J1: Optimized Structure of B3N3H3Sc3 (C1 symmetry)

B N 1 B1N 1 B2 2 A1B 2 B3 1 A2 3 D1 0B 3 B4 1 A3 2 D2 0N 5 B5 3 A4 1 D3 0H 1 B6 3 A5 5 D4 0H 5 B7 3 A6 1 D5 0H 4 B8 2 A7 1 D6 0Sc 3 B9 1 A8 2 D7 0Sc 6 B10 5 A9 3 D8 0Sc 2 B11 1 A10 3 D9 0B1=1.44303965B2=1.44282548B3=1.44280871B4=1.44288165B5=1.44272278B6=1.20511951B7=1.20494766B8=1.20516935B9=1.96399237B10=1.96419237B11=1.96441347A1=121.14734402A2=118.82120033

39

A3=118.86646862A4=121.13860595A5=119.41945621A6=119.42883185A7=119.43435468A8=120.65813989A9=120.78109342A10=120.69811506D1=-0.00121231D2=0.00595992D3=-0.00418634D4=-179.99387337D5=179.99571821D6=179.99454484D7=-179.99005455D8=-179.99651528D9=179.98833973

J2: Optimized Structure of B3N3H6Sc3H24 (C1 symmetry)

B N 1 B1N 1 B2 2 A1B 2 B3 1 A2 3 D1 0B 3 B4 1 A3 2 D2 0N 5 B5 3 A4 1 D3 0H 1 B6 3 A5 5 D4 0H 5 B7 3 A6 1 D5 0H 4 B8 2 A7 1 D6 0Sc 3 B9 1 A8 2 D7 0Sc 6 B10 5 A9 3 D8 0Sc 2 B11 1 A10 3 D9 0H 10 B12 3 A11 1 D10 0H 10 B13 3 A12 1 D11 0H 11 B14 6 A13 5 D12 0H 11 B15 6 A14 5 D13 0H 12 B16 2 A15 1 D14 0H 12 B17 2 A16 1 D15 0H 10 B18 3 A17 1 D16 0H 10 B19 3 A18 1 D17 0H 11 B20 6 A19 5 D18 0H 11 B21 6 A20 5 D19 0H 12 B22 2 A21 1 D20 0H 12 B23 2 A22 1 D21 0H 10 B24 3 A23 1 D22 0H 10 B25 3 A24 1 D23 0H 11 B26 6 A25 5 D24 0

40

H 11 B27 6 A26 5 D25 0H 12 B28 2 A27 1 D26 0H 12 B29 2 A28 1 D27 0H 10 B30 3 A29 1 D28 0H 10 B31 3 A30 1 D29 0H 11 B32 6 A31 5 D30 0H 11 B33 6 A32 5 D31 0H 10 B34 3 A33 1 D32 0H 10 B35 3 A34 1 D33 0B1=1.42610657B2=1.42027040B3=1.42163118B4=1.42396836B5=1.42133686B6=1.24417086B7=1.24589371B8=1.24808736B9=2.03638442B10=2.03649472B11=2.03338937B12=1.83762287B13=1.83579547B14=1.83619737B15=1.83687722B16=1.83340411B17=1.83036597B18=2.38941582B19=2.37624776B20=2.38886100B21=2.39552391B22=2.36772355B23=2.36785259B24=2.34258888B25=2.33307847B26=2.33185855B27=2.33712006B28=2.37825006B29=2.37239671B30=2.26158120B31=2.25983958B32=2.25693607B33=2.25781732B34=4.30587450B35=4.95045205A1=125.59502272A2=114.24146322

41

A3=114.36780488A4=125.75049534A5=115.09772977A6=119.34433442A7=114.70648416A8=92.18302414A9=92.25003012A10=153.18296236A11=109.90792550A12=110.81131437A13=110.59556722A14=110.18956059A15=115.85438844A16=115.45439019A17=86.27777258A18=86.55544043A19=85.99623062A20=85.66159388A21=89.54663023A22=90.67107754A23=134.43658596A24=134.62418939A25=135.44635911A26=135.30819115A27=133.66116294A28=135.56602297A29=153.37904400A30=154.20717834A31=153.19947751A32=153.16778119A33=147.89623037A34=144.68770882D1=0.44384760D2=-0.48007310D3=-0.00207988D4= 178.98769675D5=-179.73083616D6= 179.54183845D7= 179.85404109D8=-179.85117335D9=-178.29008420D10=106.33147583D11=-83.29414787D12=-90.49538118D13=98.83814008D14=-66.87972769

42

D15=93.59395758D16=-175.64568855D17=-157.65018875D18=174.97552974D19=-167.09063134D20=5.02589719D21=23.08825642D22=0.15515952D23=26.08593562D24=-8.70319173D25=17.66772744D26=-177.51908510D27=-152.16900298D28=168.68053718D29=-146.75428593D30=-154.37176155D31=161.95145609D32=83.37561853D33=77.97946797

K1: Optimized Structure of B3N3H3Ti3 (C1 symmetry)

B N 1 B1N 1 B2 2 A1B 2 B3 1 A2 3 D1 0B 3 B4 1 A3 2 D2 0N 4 B5 2 A4 1 D3 0H 1 B6 2 A5 4 D4 0H 5 B7 3 A6 1 D5 0H 4 B8 2 A7 1 D6 0Ti 3 B9 1 A8 2 D7 0Ti 6 B10 4 A9 2 D8 0Ti 2 B11 1 A10 3 D9 0B1=1.43146561B2=1.43419513B3=1.43417210B4=1.43103415B5=1.43153102B6=1.23809724B7=1.23852344B8=1.23856725B9=1.93648274B10=1.93552827B11=1.93598788

43

A1=124.19839823A2=115.79445633A3=115.82995002A4=124.17615870A5=114.25822306A6=114.22839782A7=121.62389389A8=154.12777524A9=90.01537775A10=89.89294544D1=0.00435860D2=0.00546335D3=-0.01427783D4=-179.99670158D5=179.99690938D6=179.98407885D7=179.99587687D8=179.98720500D9=-179.98971157

K2: Optimized Structure of B3N3H6Ti3H30 (C1 symmetry)

B N 1 B1N 1 B2 2 A1B 2 B3 1 A2 3 D1 0B 3 B4 1 A3 2 D2 0N 4 B5 2 A4 1 D3 0H 1 B6 2 A5 4 D4 0H 5 B7 3 A6 1 D5 0H 4 B8 2 A7 1 D6 0Ti 3 B9 1 A8 2 D7 0Ti 6 B10 4 A9 2 D8 0Ti 2 B11 1 A10 3 D9 0H 12 B12 2 A11 1 D10 0H 12 B13 2 A12 1 D11 0H 10 B14 3 A13 1 D12 0H 10 B15 3 A14 1 D13 0H 11 B16 6 A15 4 D14 0H 11 B17 6 A16 4 D15 0H 12 B18 2 A17 1 D16 0H 12 B19 2 A18 1 D17 0H 10 B20 3 A19 1 D18 0H 10 B21 3 A20 1 D19 0H 11 B22 6 A21 4 D20 0H 11 B23 6 A22 4 D21 0H 12 B24 2 A23 1 D22 0

44

H 12 B25 2 A24 1 D23 0H 11 B26 6 A25 4 D24 0H 11 B27 6 A26 4 D25 0H 10 B28 3 A27 1 D26 0H 10 B29 3 A28 1 D27 0H 12 B30 2 A29 1 D28 0H 12 B31 2 A30 1 D29 0H 10 B32 3 A31 1 D30 0H 10 B33 3 A32 1 D31 0H 11 B34 6 A33 4 D32 0H 11 B35 6 A34 4 D33 0H 12 B36 2 A35 1 D34 0H 12 B37 2 A36 1 D35 0H 10 B38 3 A37 1 D36 0H 10 B39 3 A38 1 D37 0H 11 B40 6 A39 4 D38 0H 11 B41 6 A40 4 D39 0B1=1.42364803B2=1.44048499B3=1.44073474B4=1.42342644B5=1.42382121B6=1.22406752B7=1.22401621B8=1.22382885B9=1.93386132B10=1.93353035B11=1.93373445B12=1.97769782B13=1.97547450B14=1.97622776B15=1.97816980B16=1.97456910B17=1.97900880B18=1.95683313B19=1.95684035B20=1.95770661B21=1.95770908B22=1.95701053B23=1.95702519B24=1.97768438B25=1.97546940B26=1.97904523B27=1.97457546B28=1.97816453B29=1.97622191

45

B30=2.11847903B31=2.11845993B32=2.12110668B33=2.12110303B34=2.11791638B35=2.11795484B36=2.31453714B37=2.31454003B38=2.31350835B39=2.31351809B40=2.31545030B41=2.31539416A1=123.23793703A2=116.80368208A3=116.72328948A4=123.18193986A5=115.18241833A6=115.18920304A7=121.54546285A8=150.13224605A9=93.40967770A10=93.23506760A11=98.67848630A12=97.13158281A13=97.17147427A14=98.62015471A15=96.98977770A16=98.87293917A17=85.99535752A18=85.99636550A19=85.95390396A20=85.95375647A21=85.97244765A22=85.97217103A23=98.67304061A24=97.12677931A25=98.86758175A26=96.98474054A27=98.62036712A28=97.17151421A29=128.10294739A30=128.10586185A31=128.16064310A32=128.15989561A33=128.02482509A34=128.02429515

46

A35=155.03322723A36=155.03137850A37=154.98496239A38=154.98606275A39=155.08601765A40=155.08885022D1=-0.00613779D2=0.00285720D3=0.00441009D4= 179.99427631D5=-179.99813140D6=-179.99297323D7=-179.99414851D8=-179.99716509D9= 179.99917880D10=-78.93251166D11=-101.77114070D12=78.23842551D13=101.07517498D14=-101.84861504D15= -79.03626652D16=168.52678549D17=-168.50725063D18=11.47342600D19=-11.47999729D20=-168.51688351D21=168.51959437D22=78.95202262D23=101.79054906D24=79.03788143D25=101.84971077D26=-101.08080217D27=-78.24398969D28=13.17783902D29=-13.15277470D30=166.84207070D31=-166.84544778D32=-13.15641630D33=13.15830658D34=157.46369168D35=-157.45534802D36=22.51180676D37=-22.50834433D38=157.41418305D39=-157.42668668

47

L1: Optimized Structure of B3N3H3V3 (C1 symmetry)

B N 1 B1 N 1 B2 2 A1 B 2 B3 1 A2 3 D1 0 B 3 B4 1 A3 2 D2 0 N 4 B5 2 A4 1 D3 0 H 1 B6 3 A5 5 D4 0 H 5 B7 3 A6 1 D5 0 H 4 B8 2 A7 1 D6 0 V 6 B9 4 A8 2 D7 0 V 2 B10 1 A9 3 D8 0 V 3 B11 1 A10 2 D9 0 B1=1.50995541 B2=1.50953550 B3=1.51020418 B4=1.51017984 B5=1.50975160 B6=1.19252599 B7=1.19216057 B8=1.19251459 B9=1.82734336 B10=1.82682655 B11=1.82677707 A1=118.84169256 A2=121.15014940 A3=121.17884296 A4=118.84360944 A5=120.58297095 A6=120.57472377 A7=120.58063186 A8=119.28885648 A9=119.38264299 A10=119.43484067 D1=0.00111488 D2=-0.00353142 D3=0.00160957 D4=179.99881608 D5=179.99791560 D6=-179.99745257 D7=179.98426147 D8=-179.99845963 D9=179.99431273

48

L2: Optimized Structure of B3N3H6V3H30 (C1 symmetry)

B N 1 B1 N 1 B2 2 A1 B 2 B3 1 A2 3 D1 0B 3 B4 1 A3 2 D2 0N 4 B5 2 A4 1 D3 0H 1 B6 2 A5 4 D4 0H 5 B7 3 A6 1 D5 0H 4 B8 2 A7 1 D6 0H 2 B9 1 A8 3 D7 0H 2 B10 1 A9 3 D8 0H 3 B11 1 A10 2 D9 0H 3 B12 1 A11 2 D10 0H 6 B13 4 A12 2 D11 0H 6 B14 4 A13 2 D12 0H 2 B15 1 A14 3 D13 0H 2 B16 1 A15 3 D14 0H 3 B17 1 A16 2 D15 0H 3 B18 1 A17 2 D16 0H 6 B19 4 A18 2 D17 0H 6 B20 4 A19 2 D18 0H 2 B21 1 A20 3 D19 0H 2 B22 1 A21 3 D20 0H 6 B23 4 A22 2 D21 0H 6 B24 4 A23 2 D22 0H 3 B25 1 A24 2 D23 0H 3 B26 1 A25 2 D24 0H 1 B27 2 A26 4 D25 0H 1 B28 2 A27 4 D26 0H 5 B29 3 A28 1 D27 0H 5 B30 3 A29 1 D28 0H 4 B31 2 A30 1 D29 0H 4 B32 2 A31 1 D30 0H 2 B33 1 A32 3 D31 0H 2 B34 1 A33 3 D32 0H 3 B35 1 A34 2 D33 0H 3 B36 1 A35 2 D34 0V 6 B37 4 A36 2 D35 0V 3 B38 1 A37 2 D36 0V 2 B39 1 A38 3 D37 0H 38 B40 6 A39 4 D38 0H 38 B41 6 A40 4 D39 0B1=1.45541601 B2=1.48471452 B3=1.48462552

49

B4=1.45517795 B5=1.45565203 B6=1.20684501 B7=1.20696866 B8=1.20689134 B9=2.97443635 B10=2.97232351 B11=2.97007286 B12=2.97870427 B13=2.97195257 B14=2.97634401 B15=2.65943271 B16=2.65925519 B17=2.65925474 B18=2.65950024 B19=2.65928744 B20=2.66043977 B21=2.97547137 B22=2.97158828 B23=2.97364853 B24=2.96960554 B25=2.97963269 B26=2.96915394 B27=3.38965738 B28=3.38986825 B29=3.39142332 B30=3.39098302 B31=3.38931938 B32=3.39045200 B33=3.97738280 B34=3.97738830 B35=3.97729407 B36=3.97729655 B37=1.86735124 B38=1.86761855 B39=1.86744116 B40=2.19197466 B41=2.19354655 A1=121.01596295 A2=118.98436906 A3=118.99287025 A4=121.02009126 A5=117.02307443 A6=116.97515259 A7=121.94766324 A8=90.77888555

50

A9=105.63761052 A10=119.54809295 A11=131.55527491 A12=105.68429872 A13=90.83044118 A14=146.77416407 A15=146.76186204 A16=93.27428677 A17=93.27191578 A18=146.78575105 A19=146.75835592 A20=90.81833437 A21=105.66951332 A22=90.81935776 A23=105.68526263 A24=131.55144406 A25=119.52346335 A26=82.70347904 A27=82.70343758 A28=82.72415997 A29=82.72926891 A30=155.50104404 A31=155.51731502 A32=111.85196964 A33=111.85276909 A34=128.84181556 A35=128.83380527 A36=100.61257334 A37=140.42158805 A38=100.59656315 A39=156.68240835 A40=156.73403565 D1=-0.01379110 D2=0.02501758 D3=-0.00663216 D4=179.98419184 D5= 179.97244945 D6=-179.99528628 D7=139.95614361 D8=137.81273002 D9=-131.96802543 D10=-120.85235004 D11=137.82949662 D12=139.98155917 D13=-164.63613813 D14=164.55491412

51

D15=-171.61620120 D16=171.61678975 D17=164.59661789 D18=-164.60970950 D19=-139.97917532 D20=-137.80937944 D21=-139.93511675 D22=-137.80628901 D23=120.84929792 D24=131.92266207 D25=173.38933501 D26=-173.43603912 D27=-173.42818443 D28=173.40276280 D29=164.06715667 D30=-164.06939520 D31=-174.03640423 D32=174.00600294 D33=-172.88224393 D34=172.85430943 D35=179.99555894 D36=179.98404241 D37=179.99212580 D38=153.55172485 D39=-153.80727836