Materials Data on Ba2GaSbS5 by Materials Project

Abstract

Ba2GaSbS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.44 Å. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ga–S bond distances ranging from 2.23–2.33 Å. Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ga3+, and two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded to four equivalent Ba2+ and one Sb3+ atom to form distorted corner-sharing SBa4Sb square pyramids. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom.