Materials Data on VCu(PS3)2 by Materials Project

Abstract

CuVP2S6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CuVP2S6 sheet oriented in the (0, 0, 1) direction. V3+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.35–2.61 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.23 Å) and one longer (2.24 Å) Cu–S bond lengths. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.07 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.06 Å) and one longer (2.09 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one V3+, one Cu1+, and one P4+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one V3+ and one P4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one V3+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one V3+, one Cu1+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one V3+, one Cu1+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to one V3+ and one P4+ atom.