Materials Data on CoNiO3 by Materials Project

Abstract

CoNiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with nine equivalent NiO6 octahedra, edges with three equivalent CoO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is three shorter (1.89 Å) and three longer (1.91 Å) Co–O bond length. Ni2+ is bonded to six equivalent O2- atoms to form distorted NiO6 octahedra that share corners with nine equivalent CoO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are three shorter (1.99 Å) and three longer (2.13 Å) Ni–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Co4+ and two equivalent Ni2+ atoms.