Materials Data on Ba2GaSbSe5 by Materials Project

Abstract

Ba2GaSbSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.45–3.56 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent SbSe6 octahedra and an edgeedge with one SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ga–Se bond distances ranging from 2.38–2.47 Å. Sb3+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra, edges with two equivalent SbSe6 octahedra, and an edgeedge with one GaSe4 tetrahedra. There are a spread of Sb–Se bond distances ranging from 2.62–3.38 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ga3+, and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded to four equivalent Ba2+ and one Sb3+ atom to form distorted corner-sharing SeBa4Sb square pyramids. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ga3+, and one Sb3+ atom.