Materials Data on KSb(PS3)2 by Materials Project

Abstract

KSb(PS3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.30–3.69 Å. Sb3+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.57–3.18 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.97–2.08 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.09 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sb3+, and one P4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Sb3+ and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb3+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sb3+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sb3+, and one P4+ atom.