Materials Data on ZnNi4O5 by Materials Project

Abstract

Ni4ZnO5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with four equivalent ZnO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ni–O bond distances ranging from 2.11–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one ZnO6 octahedra, and edges with eleven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.11 Å) and four longer (2.12 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, edges with two equivalent ZnO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.12 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 six Ni2+ atoms to form a mixture of corner and edge-sharing ONi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to four Ni2+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to four equivalent Ni2+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.