Materials Data on NiSO4 by Materials Project

Abstract

NiSO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are two shorter (2.03 Å) and four longer (2.14 Å) Ni–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is two shorter (1.46 Å) and two longer (1.52 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one S6+ atom.