Materials Data on ZnNi4O5 by Materials Project

Abstract

Ni4ZnO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with five equivalent NiO6 octahedra, edges with three equivalent ZnO6 octahedra, and edges with nine equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.10 Å) and five longer (2.13 Å) Ni–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent NiO6 octahedra, and edges with twelve equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.15 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ni2+ and one Zn2+ atom to form a mixture of edge and corner-sharing OZnNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to five equivalent Ni2+ and one Zn2+ atom to form a mixture of edge and corner-sharing OZnNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.10 Å) and four longer (2.13 Å) O–Ni bond lengths. In the third O2- site, O2- is bonded to four equivalent Ni2+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.