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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnMoO4 by Materials Project

ZnMoO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with eight equivalent ZnO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Mo–O bond distances ranging from 1.81–2.18 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Zn–O bond distances ranging from 2.04–2.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnMoO4 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↗
DOE OSTI2020

Materials Data on ZnMoO6 by Materials Project

ZnMoO4O2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one ZnMoO4 sheet oriented in the (1, 0, 0) direction. In the ZnMoO4 sheet, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.73–1.89 Å. In the second Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.73–1.89 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. In the second Zn site, Zn is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.05 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mo and one Zn atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Mo and two Zn atoms. In the fifth O site, O is bonded in a linear geometry to one Mo and one Zn atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Mo and two Zn atoms.

36 MATERIALS SCIENCE↗