Materials Data on CrCu(PS3)2 by Materials Project

Abstract

CuCrP2S6 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two CuCrP2S6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Cr–S bond distances ranging from 2.44–2.47 Å. In the second Cr3+ site, Cr3+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Cr–S bond distances ranging from 2.44–2.47 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.22 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.22 Å. There are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.09 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 (2.02 Å) and one longer (2.09 Å) P–S bond lengths. In the third 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 (2.09 Å) P–S bond lengths. In the fourth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.09 Å) P–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the eleventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the twelfth S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom.