Materials Data on CuSO4 by Materials Project

Abstract

CuSO4 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 SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.43 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one S6+ atom.