Materials Data on Sc(CuSe)3 by Materials Project

Abstract

Sc(CuSe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent Se2- atoms to form ScSe6 octahedra that share corners with twelve equivalent CuSe4 tetrahedra, edges with three equivalent ScSe6 octahedra, and edges with six equivalent CuSe4 tetrahedra. All Sc–Se bond lengths are 2.73 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent ScSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, edges with two equivalent ScSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–60°. There are a spread of Cu–Se bond distances ranging from 2.40–2.50 Å. Se2- is bonded to two equivalent Sc3+ and four equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeSc2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 2–95°.