Materials Data on Zn2NiO3 by Materials Project

Abstract

NiZn2O3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent ZnO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with ten equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.13 Å) and two longer (2.15 Å) Ni–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent ZnO6 octahedra, edges with five equivalent NiO6 octahedra, and edges with seven equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.15 Å) and two longer (2.17 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni2+ and four equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to two equivalent Ni2+ and four equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.