Materials Data on CrPSe3 by Materials Project
CrPSe3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CrPSe3 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are two shorter (2.53 Å) and four longer (2.54 Å) Cr–Se bond lengths. P3+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.34 Å) and one longer (2.36 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr3+ and one P3+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr3+ and one P3+ atom.
36 MATERIALS SCIENCE↗