Materials Data on ScCuSe2 by Materials Project

Abstract

ScCuSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Sc3+ is bonded to six Se2- atoms to form ScSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with six equivalent ScSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. There are three shorter (2.68 Å) and three longer (2.80 Å) Sc–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent ScSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, and edges with three equivalent ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 16–58°. All Cu–Se bond lengths are 2.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Sc3+ and one Cu1+ atom to form distorted SeSc3Cu trigonal pyramids that share corners with six equivalent SeSc3Cu3 octahedra, corners with six equivalent SeSc3Cu trigonal pyramids, and edges with three equivalent SeSc3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–70°. In the second Se2- site, Se2- is bonded to three equivalent Sc3+ and three equivalent Cu1+ atoms to form SeSc3Cu3 octahedra that share corners with six equivalent SeSc3Cu trigonal pyramids, edges with six equivalent SeSc3Cu3 octahedra, and edges with three equivalent SeSc3Cu trigonal pyramids.