Materials Data on NiS2(NO7)2 by Materials Project

Abstract

NiO6(NO)2(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules, four sulfur trioxide molecules, and two NiO6 clusters. In each NiO6 cluster, Ni is bonded in a distorted rectangular see-saw-like geometry to four O atoms. All Ni–O bond lengths are 1.91 Å. There are three inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Ni and one O atom. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.39 Å. In the third O site, O is bonded in an L-shaped geometry to one Ni and one O atom.