Materials Data on CrAg(PS3)2 by Materials Project

Abstract

CrAg(PS3)2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one CrAg(PS3)2 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one AgS6 octahedra and edges with two equivalent CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.43–2.45 Å. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with two equivalent AgS6 octahedra. There are a spread of Ag–S bond distances ranging from 2.74–2.88 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one P4+ atom.