Materials Data on CuPS2 by Materials Project

Abstract

CuPS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with six equivalent CuS4 tetrahedra and corners with six equivalent PS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.42 Å) Cu–S bond lengths. P3+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with six equivalent CuS4 tetrahedra and corners with six equivalent PS4 tetrahedra. There are one shorter (2.09 Å) and three longer (2.38 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three equivalent P3+ atoms. In the second S2- site, S2- is bonded to three equivalent Cu1+ and one P3+ atom to form corner-sharing SCu3P tetrahedra.