Materials Data on Ba2Ga2S5 by Materials Project

Ba2Ga2S5 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 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.39 Å. In the second 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 3.17–3.55 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 2.23–2.33 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 2.26–2.32 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms.