Materials Data on Ni2O3 by Materials Project

Abstract

Ni2O3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four O2- atoms to form corner-sharing NiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.80–1.90 Å. In the second Ni3+ site, Ni3+ is bonded to four O2- atoms to form corner-sharing NiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.82–1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ni3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ni3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ni3+ atoms.