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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on H2W2O7 by Materials Project

H2W2O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. W6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of W–O bond distances ranging from 2.01–2.18 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent W6+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded to four equivalent W6+ atoms to form distorted corner-sharing OW4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2W2O7 by Materials Project

H2W2O7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of W–O bond distances ranging from 1.92–2.16 Å. In the second W6+ site, W6+ is bonded to seven O2- atoms to form corner-sharing WO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.96–2.10 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent W6+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent W6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2W2O7 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 H2W2O7 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 H2W2O7 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 H2W2O7 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↗