Materials Data on CrNiO4 by Materials Project

Abstract

NiCrO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.63 Å) and two longer (1.71 Å) Cr–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are two shorter (2.05 Å) and four longer (2.09 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one Ni2+ atom.