Materials Data on K4Ge(PS3)4 by Materials Project

Abstract

K4Ge(PS3)4 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 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.36–3.55 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 3.21–3.61 Å. Ge2+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.25 Å) and two longer (2.26 Å) Ge–S bond lengths. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.97–2.17 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.19 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P+4.50+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two K1+ and one P+4.50+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Ge2+, and one P+4.50+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+ and one P+4.50+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one P+4.50+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ge2+, and one P+4.50+ atom.