Materials Data on K10Zn4Sn4S17 by Materials Project

Abstract

K10Zn4Sn4S17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four 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 3.56–3.60 Å. In the second 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 3.26–3.79 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 3.10–3.39 Å. In the fourth K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with six equivalent SnS4 tetrahedra and a faceface with one ZnS4 tetrahedra. There are three shorter (3.18 Å) and three longer (3.39 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 equivalent ZnS4 tetrahedra, corners with three equivalent SnS4 tetrahedra, and a faceface with one KS6 octahedra. There are one shorter (2.33 Å) and three longer (2.36 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 2.33–2.37 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 corners with two equivalent KS6 octahedra and corners with three ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–63°. There are one shorter (2.36 Å) and three longer (2.44 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra. There are one shorter (2.37 Å) and three longer (2.43 Å) Sn–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four K1+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Zn2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to six K1+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded to four K1+, one Zn2+, and one Sn4+ atom to form distorted SK4ZnSn octahedra that share corners with five equivalent SK4ZnSn octahedra, a cornercorner with one SZn4 tetrahedra, and faces with two equivalent SK4ZnSn octahedra. The corner-sharing octahedra tilt angles range from 2–66°. In the sixth S2- site, S2- is bonded to four K1+, one Zn2+, and one Sn4+ atom to form distorted SK4ZnSn octahedra that share corners with five equivalent SK4ZnSn octahedra, a cornercorner with one SZn4 tetrahedra, and edges with two equivalent SK4ZnSn octahedra. The corner-sharing octahedra tilt angles range from 2–66°.