Materials Data on CuSO5 by Materials Project

Abstract

CuSO5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CuSO5 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.43 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.79 Å) and two longer (1.89 Å) Cu–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Cu atoms. In the second O site, O is bonded in a distorted single-bond geometry to one Cu and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom.