Materials Data on CuPSe2 by Materials Project

Abstract

CuPSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent PSe4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.53 Å) Cu–Se bond lengths. P3+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent PSe4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.51 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cu1+ and three equivalent P3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Cu1+ and one P3+ atom to form corner-sharing SeCu3P tetrahedra.