DOI: 10.17188/1283230
title: Materials Data on KRb5Zn4Sn5S17 by Materials Project

description: Rb5KZn4Sn5S17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.29–3.99 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.31–3.49 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.29–3.48 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.29–3.51 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–4.00 Å. K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.53–3.57 Å. There are four 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 three shorter (2.36 Å) and one longer (2.37 Å) Zn–S bond lengths. 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 2.35–2.37 Å. In the third 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 two shorter (2.36 Å) and two longer (2.37 Å) Zn–S bond lengths. In the fourth 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 2.34–2.38 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.44–2.46 Å. 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 2.40–2.52 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 2.40–2.50 Å. In the fourth 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 2.40–2.50 Å. In the fifth 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 2.40–2.50 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn4+ atoms. In the second S2- site, S2- is bonded to two Rb1+, one K1+, one Zn2+, and one Sn4+ atom to form distorted SKRb2ZnSn trigonal bipyramids that share a cornercorner with one SZn4 tetrahedra, corners with six SKRb2ZnSn trigonal bipyramids, and edges with four SKRb2ZnSn trigonal bipyramids. In the third S2- site, S2- is bonded to two Rb1+, one K1+, one Zn2+, and one Sn4+ atom to form distorted SKRb2ZnSn trigonal bipyramids that share a cornercorner with one SZn4 tetrahedra, corners with six SKRb2ZnSn trigonal bipyramids, and edges with three SKRb2ZnSn trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Zn2+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Zn2+, and one Sn4+ atom. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Zn2+, and one Sn4+ atom. In the eighth S2- site, S2- is bonded to two Rb1+, one K1+, one Zn2+, and one Sn4+ atom to form distorted SKRb2ZnSn trigonal bipyramids that share a cornercorner with one SZn4 tetrahedra, corners with four SKRb2ZnSn trigonal bipyramids, and edges with four SKRb2ZnSn trigonal bipyramids. In the ninth S2- site, S2- is bonded to two Rb1+, one K1+, one Zn2+, and one Sn4+ atom to form distorted SKRb2ZnSn trigonal bipyramids that share a cornercorner with one SZn4 tetrahedra, corners with seven SKRb2ZnSn trigonal bipyramids, and edges with three SKRb2ZnSn trigonal bipyramids. In the tenth S2- site, S2- is bonded to two Rb1+, one K1+, one Zn2+, and one Sn4+ atom to form distorted SKRb2ZnSn trigonal bipyramids that share a cornercorner with one SZn4 tetrahedra, corners with seven SKRb2ZnSn trigonal bipyramids, and edges with three SKRb2ZnSn trigonal bipyramids. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one K1+, one Zn2+, and one Sn4+ atom. In the twelfth S2- site, S2- is bonded in a water-like geometry to one Rb1+ and two Sn4+ atoms. In the thirteenth S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the fourteenth S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the fifteenth S2- site, S2- is bonded to two Rb1+, one K1+, one Zn2+, and one Sn4+ atom to form distorted SKRb2ZnSn trigonal bipyramids that share a cornercorner with one SZn4 tetrahedra, corners with six SKRb2ZnSn trigonal bipyramids, and edges with four SKRb2ZnSn trigonal bipyramids. In the sixteenth S2- site, S2- is bonded to two Rb1+, one K1+, one Zn2+, and one Sn4+ atom to form distorted SKRb2ZnSn trigonal bipyramids that share a cornercorner with one SZn4 tetrahedra, corners with six SKRb2ZnSn trigonal bipyramids, and edges with three SKRb2ZnSn trigonal bipyramids. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Zn2+, and one Sn4+ atom.