Materials Data on CoPS3 by Materials Project
CoPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CoPS3 sheet oriented in the (0, 0, 1) direction. Co1+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. There are four shorter (2.35 Å) and two longer (2.36 Å) Co–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.07 Å) and one longer (2.08 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Co1+ and one P5+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Co1+ and one P5+ atom.
36 MATERIALS SCIENCE↗