Materials Data on MgV2O6 by Materials Project

Abstract

MgV2O6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.99 Å) and four longer (2.07 Å) Mg–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.61 Å) and four longer (1.91 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.67 Å) and four longer (1.87 Å) V–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one V5+ atom.