Materials Data on Ba2GaSbTe5 by Materials Project

Abstract

Ba2GaSbTe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.64–3.79 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with three equivalent SbTe6 octahedra and an edgeedge with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Ga–Te bond distances ranging from 2.60–2.69 Å. Sb3+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with three equivalent GaTe4 tetrahedra, edges with two equivalent SbTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Sb–Te bond distances ranging from 2.86–3.51 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ga3+, and two equivalent Sb3+ atoms. In the third Te2- site, Te2- is bonded to four equivalent Ba2+ and one Sb3+ atom to form distorted corner-sharing TeBa4Sb square pyramids. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ga3+, and one Sb3+ atom.