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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnWO4 by Materials Project

ZnWO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight equivalent ZnO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of W–O bond distances ranging from 1.84–2.13 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are four shorter (2.09 Å) and two longer (2.22 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnWO4 by Materials Project

ZnWO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 pentagonal pyramids. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. Zn2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and three equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one W6+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent W6+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnWO4 by Materials Project

ZnWO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. W6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of W–O bond distances ranging from 1.91–2.26 Å. Zn2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent W6+ and three equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent W6+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to two equivalent W6+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2W2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent W6+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnWO4 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↗