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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgV2O6 by Materials Project

MgV2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are two shorter (2.03 Å) and four longer (2.22 Å) Mg–O bond lengths. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgV2O6 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgV2O6 by Materials Project

MgV2O6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.94 Å) and four longer (2.11 Å) Mg–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There is one shorter (1.81 Å) and four longer (1.84 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 (1.78 Å) and four longer (1.93 Å) V–O bond length. There are three 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 linear geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgV2O6 by Materials Project

MgV2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are two shorter (2.05 Å) and four longer (2.22 Å) Mg–O bond lengths. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V5+ atoms.

36 MATERIALS SCIENCE↗