Materials Data on CsK5Zn4Sn5S17 by Materials Project

Abstract

CsK5Zn4Sn5S17 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.85 Å) and four longer (3.99 Å) Cs–S bond lengths. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.40 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All K–S bond lengths are 3.48 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and corners with three equivalent ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.49 Å. In the second Sn4+ site, Sn4+ is bonded to four equivalent S2- atoms to form corner-sharing SnS4 tetrahedra. All Sn–S bond lengths are 2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Cs1+ and two Sn4+ atoms. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to three K1+, one Zn2+, and one Sn4+ atom to form distorted SK3ZnSn trigonal bipyramids that share a cornercorner with one SZn4 tetrahedra, corners with seven equivalent SK3ZnSn trigonal bipyramids, and edges with four equivalent SK3ZnSn trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, two equivalent K1+, one Zn2+, and one Sn4+ atom.