Materials Data on Zn2Ni3O8 by Materials Project

Abstract

Ni3Zn2O8 is Marcasite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is two shorter (1.88 Å) and four longer (1.89 Å) Ni–O bond length. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.90 Å. Zn2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ and one Zn2+ atom. In the third O2- site, O2- is bonded to two Ni4+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Ni2 tetrahedra.