Materials Data on CsGaS3 by Materials Project
CsGaS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to nine S+1.33- atoms. There are a spread of Cs–S bond distances ranging from 3.64–4.05 Å. Ga3+ is bonded to four S+1.33- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. There are three inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Ga3+ atoms. In the second S+1.33- site, S+1.33- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Ga3+ atom. In the third S+1.33- site, S+1.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ga3+ atom.