Materials Data on Cd(CuSe)2 by Materials Project

Abstract

Cd(CuSe)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent CdSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, edges with three equivalent CdSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–54°. There are one shorter (2.43 Å) and three longer (2.57 Å) Cu–Se bond lengths. Cd2+ is bonded to six equivalent Se2- atoms to form CdSe6 octahedra that share corners with twelve equivalent CuSe4 tetrahedra, edges with six equivalent CdSe6 octahedra, and edges with six equivalent CuSe4 tetrahedra. All Cd–Se bond lengths are 2.88 Å. Se2- is bonded to four equivalent Cu1+ and three equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing SeCd3Cu4 pentagonal bipyramids.