Materials Data on ZnNiO2 by Materials Project

Abstract

NiZnO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent ZnO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ni–O bond lengths are 2.12 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Zn–O bond lengths are 2.15 Å. O2- is bonded to three equivalent Ni2+ and three equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°.