Materials Data on CuSeO4 by Materials Project
CuSeO4 crystallizes in the orthorhombic Pnma 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 a spread of Cu–O bond distances ranging from 1.95–2.36 Å. 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 49–59°. There are a spread of Se–O bond distances ranging from 1.66–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one Se6+ atom.