Materials Data on CsSnPS4 by Materials Project

Abstract

CsSnPS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–4.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.47–4.24 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.21 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.22 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Cs1+, one Sn2+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Cs1+, two equivalent Sn2+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Cs1+, one Sn2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Cs1+, one Sn2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Cs1+, one Sn2+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to three Cs1+, two equivalent Sn2+, and one P5+ atom.