Materials Data on CrPS4 by Materials Project

Abstract

CrPS4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CrPS4 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.47 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent CrS6 octahedra and edges with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of P–S bond distances ranging from 2.03–2.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one P5+ atom.