Materials Data on Ni(SO4)2 by Materials Project

Abstract

Ni(SO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Ni–O bond lengths. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.08 Å) Ni–O bond lengths. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.05 Å) Ni–O bond lengths. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one S6+ atom.