Materials Data on CsCuPS3 by Materials Project

Abstract

CsCuPS3 crystallizes in the monoclinic P2_1/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 3.61–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–3.78 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.27 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.27 Å) Cu–S bond lengths. 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 two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two Cs1+, one Cu1+, and one P4+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to three Cs1+, one Cu1+, and one P4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to three Cs1+, one Cu1+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cs1+, one Cu1+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Cu1+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to three Cs1+, one Cu1+, and one P4+ atom.