Materials Data on Re2NiO6 by Materials Project

Abstract

NiRe2O6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent NiO6 octahedra, an edgeedge with one ReO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There is four shorter (1.96 Å) and two longer (2.03 Å) Re–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There is two shorter (1.89 Å) and four longer (2.06 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Re5+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Re5+ and one Ni2+ atom.