Materials Data on NiSO9 by Materials Project

Abstract

NiSO7O2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one oxygen molecule and one NiSO7 sheet oriented in the (0, 0, 1) direction. In the NiSO7 sheet, Ni is bonded to five O atoms to form distorted NiO5 trigonal bipyramids that share corners with three equivalent SO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.92–2.33 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent NiO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.62 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ni and one S atom. In the second 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 1.45 Å. In the third O site, O is bonded in a distorted single-bond geometry to one S and one O atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ni and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ni and one S atom.