Materials Data on Mg2Ni3O8 by Materials Project

Abstract

Mg2Ni3O8 is Pyrite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.26 Å. 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 four shorter (1.88 Å) and two 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 1.85–1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three Ni4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Ni4+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ni2 tetrahedra.