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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Bi(W3O10)6 by Materials Project

Bi(W3O10)6 is beta Polonium structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three Bi(W3O10)6 clusters. there are six inequivalent W sites. In the first W site, W is bonded in a 5-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.72–2.64 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.73–2.40 Å. In the third W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.73–2.38 Å. In the fourth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.73–2.27 Å. In the fifth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.73–2.35 Å. In the sixth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.73–2.25 Å. Bi is bonded in a distorted T-shaped geometry to three equivalent O atoms. All Bi–O bond lengths are 2.18 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one W atom. In the second O site, O is bonded in a single-bond geometry to one W atom. In the third O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the seventh O site, O is bonded in a single-bond geometry to one W atom. In the eighth O site, O is bonded in a single-bond geometry to one W atom. In the ninth O site, O is bonded in a single-bond geometry to one W atom. In the tenth O site, O is bonded in a single-bond geometry to one W atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to three W and one Bi atom. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga(W3O10)4 by Materials Project

Ga(W3O10)4 is Tungsten structured and crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of two Ga(W3O10)4 clusters. W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.73–2.32 Å. Ga is bonded in a tetrahedral geometry to four equivalent O atoms. All Ga–O bond lengths are 1.83 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the second O site, O is bonded in a single-bond geometry to one W atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent W and one Ga atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P(W3O10)2 by Materials Project

P(W3O10)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent W+5.83+ sites. In the first W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of W–O bond distances ranging from 1.87–2.00 Å. In the second W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the third W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the fourth W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the fifth W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. In the sixth W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of W–O bond distances ranging from 1.89–2.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–26°. All P–O bond lengths are 1.54 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.83+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.83+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one W+5.83+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.83+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one W+5.83+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.83+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.83+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W3O10 by Materials Project

W3O10 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of W–O bond distances ranging from 1.86–2.03 Å. In the second W site, W is bonded to six O atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of W–O bond distances ranging from 1.74–2.25 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a single-bond geometry to one W atom. In the fifth O site, O is bonded in a single-bond geometry to one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W3O10 by Materials Project

W3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of W–O bond distances ranging from 1.88–1.99 Å. In the second W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of W–O bond distances ranging from 1.88–2.00 Å. In the third W site, W is bonded to six O atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of W–O bond distances ranging from 1.74–2.22 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the seventh O site, O is bonded in a linear geometry to two W atoms. In the eighth O site, O is bonded in a linear geometry to two W atoms. In the ninth O site, O is bonded in a single-bond geometry to one W atom. In the tenth O site, O is bonded in a single-bond geometry to one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3P(W3O10)4 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 Rb3P(W3O10)4 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 P(W3O10)4 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↗