Materials Data on Mg2NiWO6 by Materials Project

Abstract

Mg2WNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.19 Å. W6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.93–2.00 Å. Ni2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.90–2.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one W6+, and one Ni2+ atom to form corner-sharing OMg2NiW trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one W6+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+, one W6+, and one Ni2+ atom.