Materials Data on Cs2Zn3S4 by Materials Project

Abstract

Cs2Zn3S4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent S2- atoms. There are a spread of Cs–S bond distances ranging from 3.60–3.79 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.40 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing ZnS4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.44 Å) Zn–S bond lengths. S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and three Zn2+ atoms.