DOI: 10.17188/1679459
title: Materials Data on K4Sn3Ge3S14 by Materials Project

description: K4Sn3Ge3S14 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.73 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.71 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.35–3.76 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.37–3.72 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one GeS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.68 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two GeS4 tetrahedra and edges with two GeS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.58–2.70 Å. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS6 octahedra, a cornercorner with one GeS4 tetrahedra, and an edgeedge with one SnS6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Sn–S bond distances ranging from 2.41–2.44 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one SnS6 octahedra, a cornercorner with one SnS4 tetrahedra, and an edgeedge with one SnS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ge–S bond distances ranging from 2.21–2.26 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one SnS6 octahedra, a cornercorner with one GeS4 tetrahedra, and an edgeedge with one SnS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ge–S bond distances ranging from 2.22–2.27 Å. In the third Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one SnS6 octahedra, a cornercorner with one GeS4 tetrahedra, and an edgeedge with one SnS6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Ge–S bond distances ranging from 2.24–2.29 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Sn4+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Sn4+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Sn4+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to three K1+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Sn4+, and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Sn4+, and one Ge4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Sn4+, and one Ge4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Sn4+, and one Ge4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Sn4+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sn4+, and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Sn4+, and one Ge4+ atom. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Sn4+, and one Ge4+ atom.