Materials Data on MgNb2O6 by Materials Project

Abstract

MgNb2O6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Nb5+ atoms.