Materials Data on Ba3(GaS3)2 by Materials Project

Abstract

Ba3Ga2S6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.49 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent BaS7 pentagonal bipyramids, corners with five equivalent GaS4 tetrahedra, edges with four equivalent BaS7 pentagonal bipyramids, and edges with two equivalent GaS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.15–3.50 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with five equivalent BaS7 pentagonal bipyramids, edges with two equivalent BaS7 pentagonal bipyramids, and an edgeedge with one GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.38 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the third S2- site, S2- is bonded to four Ba2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SBa4Ga trigonal bipyramids.