Materials Data on ReNiO4 by Materials Project

Abstract

ReNiO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with eight equivalent NiO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Re–O bond distances ranging from 1.85–2.01 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Ni–O bond distances ranging from 2.04–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Re6+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Re6+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Re6+ and two equivalent Ni2+ atoms.