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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
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
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
WO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of W–O bond distances ranging from 1.86–2.04 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. There are twelve 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 150 degrees geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two W6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two W6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms.
WO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. W6+ is bonded to six O2- 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 1.87–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.
WO4 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two WO4 clusters. there are two inequivalent W sites. In the first 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 1.76–2.34 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 1.79–2.20 Å. There are five 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 distorted T-shaped geometry to three W atoms. In the third O site, O is bonded in a single-bond geometry to one W atom. 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 single-bond geometry to one W atom.
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
WO3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. There are three 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 linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.
WO5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two WO5 ribbons oriented in the (0, 1, 0) direction. W is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of W–O bond distances ranging from 1.74–2.11 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one W and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a 2-coordinate geometry to one W and one O atom. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent W atoms. In the fifth O site, O is bonded in a single-bond geometry to one W atom.
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.
WO3 is High-temperature superconductor-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. There are six 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 linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. There is one shorter (1.86 Å) and one longer (2.02 Å) O–W bond length. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.
(WO3)4O2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight water molecules and one WO3 framework. In the WO3 framework, W is bonded to six equivalent O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All W–O bond lengths are 1.94 Å. O is bonded in a bent 150 degrees geometry to two equivalent W atoms.
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
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
W2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. In the second W5+ site, W5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.89–1.91 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms.
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
WO3 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are a spread of W–O bond distances ranging from 1.84–2.04 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. There are five 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 linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms.
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