Materials Data on NiSO11 by Materials Project

Abstract

NiO7SO4 is Modderite structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four sulfuric acid molecules and four NiO7 clusters. In each NiO7 cluster, Ni is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ni–O bond distances ranging from 1.65–2.19 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Ni and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one Ni atom.