Materials Data on Zn3(GaS3)2 by Materials Project

Zn3(GaS3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with five equivalent GaS5 trigonal bipyramids, and edges with two equivalent ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.40–2.50 Å. In the second Zn2+ site, Zn2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.20 Å) and two longer (2.72 Å) Zn–S bond lengths. Ga3+ is bonded to five S2- atoms to form GaS5 trigonal bipyramids that share corners with five equivalent ZnS4 tetrahedra and edges with two equivalent GaS5 trigonal bipyramids. There are a spread of Ga–S bond distances ranging from 2.32–2.56 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Zn2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SZn3Ga tetrahedra. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two equivalent Ga3+ atoms.