Materials Data on CuSeO4 by Materials Project

Abstract

CuSeO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are two shorter (1.95 Å) and four longer (2.19 Å) Cu–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There is two shorter (1.67 Å) and two longer (1.71 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se6+ atom.