Materials Data on CrP2S7 by Materials Project

Abstract

CrP2S7 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one CrP2S7 sheet oriented in the (0, 0, 1) direction. Cr4+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent PS4 tetrahedra. There are four shorter (2.37 Å) and two longer (2.43 Å) Cr–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one CrS6 octahedra, a cornercorner with one PS4 tetrahedra, and an edgeedge with one CrS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–S bond distances ranging from 2.02–2.12 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to two equivalent P5+ atoms.