Materials Data on CrCu(PSe3)2 by Materials Project

Abstract

CrCu(PSe3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one CrCu(PSe3)2 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share edges with three equivalent CuSe6 octahedra. All Cr–Se bond lengths are 2.56 Å. Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share edges with three equivalent CrSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.65–2.71 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. All P–Se bond lengths are 2.23 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom.