Materials Data on CsVP2S7 by Materials Project

Abstract

CsVP2S7 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 3.68–3.89 Å. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent PS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.41–2.48 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one VS6 octahedra, a cornercorner with one PS4 tetrahedra, and an edgeedge with one VS6 octahedra. The corner-sharing octahedral tilt angles are 62°. 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 V3+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Cs1+, one V3+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V3+, 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.