Materials Data on K3Sn2P5S18 by Materials Project

Abstract

K3Sn2P5S18 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 3.34–3.73 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.29–3.88 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.63 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent SnS6 octahedra. All P–S bond lengths are 2.07 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and an edgeedge with one SnS6 octahedra. There are a spread of P–S bond distances ranging from 1.97–2.16 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and an edgeedge with one SnS6 octahedra. There are a spread of P–S bond distances ranging from 1.96–2.16 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one K1+, one Sn4+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one K1+ and two P5+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Sn4+, and one P5+ atom.