Materials Data on Cs4Ge(PS3)4 by Materials Project
Cs4Ge(PS3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.65–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.46–4.10 Å. Ge2+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.25 Å) and two longer (2.27 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 two shorter (1.98 Å) and one longer (2.22 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one P+4.50+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one P+4.50+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to two Cs1+, one Ge2+, and one P+4.50+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to three Cs1+ and one P+4.50+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one P+4.50+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Ge2+, and one P+4.50+ atom.