Materials Data on ZnSO5 by Materials Project

Abstract

ZnSO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.04 Å) and four longer (2.10 Å) Zn–O bond lengths. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Zn atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one S atom.