Materials Data on Y(CuSe)3 by Materials Project

Abstract

Y(CuSe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded to six equivalent Se2- atoms to form YSe6 octahedra that share corners with twelve equivalent CuSe4 tetrahedra, edges with three equivalent YSe6 octahedra, and edges with six equivalent CuSe4 tetrahedra. All Y–Se bond lengths are 2.88 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent YSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, edges with two equivalent YSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–57°. There are one shorter (2.45 Å) and three longer (2.51 Å) Cu–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to two equivalent Y3+ and four equivalent Cu1+ atoms.