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DOE OSTI2020

Materials Data on MoWO6 by Materials Project

WMoO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 18°. All W–O bond lengths are 1.93 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 18°. All Mo–O bond lengths are 1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one W6+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on MoWO6 by Materials Project

WMoO6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of W–O bond distances ranging from 1.84–2.09 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mo–O bond distances ranging from 1.76–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one W6+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one W6+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on MoWO6 (SG:8) by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗