cheminform abstract: a unique framework in baga2sb2: a new zintl phase with large tunnels

2001 gallium, Ga gallium, Ga I 2200 43 - 019 A Unique Framework in BaGa 2 Sb 2 : A New Zintl Phase with Large Tunnels. — Rod-shaped black crystals of the title compound are obtained from a mixture of the elements (sealed graphite tube, 950 ◦ C, 3 d). BaGa 2 Sb 2 crystallizes in the orthorhombic space group Pnma with Z = 8, as revealed by single crystal XRD. The anionic [Ga 2 Sb 6/3 ] 2- framework consists of ethane-like dimeric [Sb 3 Ga–GaSb 3 ] units that share Sb atoms and form parallel tunnels with a 26-membered ring cross section. These tunnels are filled with Ba atoms. As indicated by extended Hueckel band structure calculations and confirmed by IR spectroscopy, the title compound is a semiconductor with a bandgap of ≈0.35 eV. The material exhibits a room temperature conductivity of ≈65 S/cm and a Seebeck coefficient of +65 μV/K. — (KIM, SUNG-JIN; KANATZIDIS, MERCOURI G.; Inorg. Chem. 40 (2001) 15, 3781-3785; Cent. Fundam. Mater. Res., Mich. State Univ., East Lansing, MI 48824, USA; EN) 1

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Page 1: ChemInform Abstract: A Unique Framework in BaGa2Sb2: A New Zintl Phase with Large Tunnels

2001 gallium, Ga

gallium, GaI 2200

43 - 019A Unique Framework in BaGa2Sb2: A New Zintl Phase with LargeTunnels. — Rod-shaped black crystals of the title compound are obtainedfrom a mixture of the elements (sealed graphite tube, 950 ◦C, 3 d). BaGa2Sb2

crystallizes in the orthorhombic space group Pnma with Z = 8, as revealed bysingle crystal XRD. The anionic [Ga2Sb6/3]2− framework consists of ethane-likedimeric [Sb3Ga–GaSb3] units that share Sb atoms and form parallel tunnelswith a 26-membered ring cross section. These tunnels are filled with Ba atoms.As indicated by extended Hueckel band structure calculations and confirmedby IR spectroscopy, the title compound is a semiconductor with a bandgap of≈0.35 eV. The material exhibits a room temperature conductivity of ≈65 S/cmand a Seebeck coefficient of +65 µV/K. — (KIM, SUNG-JIN; KANATZIDIS,MERCOURI G.; Inorg. Chem. 40 (2001) 15, 3781-3785; Cent. Fundam. Mater.Res., Mich. State Univ., East Lansing, MI 48824, USA; EN)

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