Materials Data on CsCrP2S7 by Materials Project

Abstract

CsCrP2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.63–3.86 Å. Cr3+ 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 (2.43 Å) and two longer (2.45 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 2.03–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Cs1+, one Cr3+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Cs1+, one Cr3+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Cr3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent P5+ atoms.