Materials Data on Ba4Ga2S7 by Materials Project

Abstract

Ba4Ga2S7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four 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 3.15–3.65 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.78 Å. In the third 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 3.14–3.78 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.34 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.35 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.37 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to five Ba2+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom.