Materials Data on K6Zn4Sn5S17 by Materials Project
K6Zn4Sn5S17 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.49–3.52 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.90 Å. In the third 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 3.22–3.45 Å. In the fourth 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 3.24–3.43 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are two shorter (3.23 Å) and four longer (3.42 Å) K–S bond lengths. 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 three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.37 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.37 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.45 Å) Sn–S bond lengths. In the second 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 ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.49 Å. In the third 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 ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.39–2.49 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Zn2+, and one Sn4+ atom. In the second 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 two SK3ZnSn trigonal bipyramids, and edges with two SK3ZnSn trigonal bipyramids. In the third S2- site, S2- is bonded in a distorted water-like geometry to one K1+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Zn2+, and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one Sn4+ atom. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth 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 two SK3ZnSn trigonal bipyramids, and edges with two SK3ZnSn trigonal bipyramids. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+, one Zn2+, and one Sn4+ atom.