Materials Data on Ni2O5 by Materials Project

Abstract

Ni2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni is bonded to six O atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Ni–O bond distances ranging from 1.84–2.13 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Ni atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Ni atoms. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Ni and one O atom. The O–O bond length is 1.31 Å.