Materials Data on CrAg(PSe3)2 by Materials Project

Abstract

CrAg(PSe3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one CrAg(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 AgSe6 octahedra. There are two shorter (2.56 Å) and four longer (2.57 Å) Cr–Se bond lengths. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share edges with three equivalent CrSe6 octahedra. There are four shorter (2.88 Å) and two longer (2.89 Å) Ag–Se bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom.