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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
W9P2O31 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent W+5.78+ sites. In the first W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of W–O bond distances ranging from 1.91–2.01 Å. In the second W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of W–O bond distances ranging from 1.91–2.01 Å. In the third W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of W–O bond distances ranging from 1.88–2.00 Å. In the fourth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. In the fifth W+5.78+ site, W+5.78+ 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 5–13°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the sixth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the seventh W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the eighth W+5.78+ site, W+5.78+ 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 5–14°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the ninth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. In the tenth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, 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 9–24°. All P–O bond lengths are 1.54 Å. In the second P5+ site, 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 9–23°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.78+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.78+ 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
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
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
WPO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two WPO2 frameworks. W6+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All W–O bond lengths are 2.19 Å. P2- is bonded in a linear geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.83 Å. O2- is bonded in a 3-coordinate geometry to two equivalent W6+ and one P2- 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
W5PO17 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent W+5.80+ sites. In the first W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the second W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. In the third W+5.80+ site, W+5.80+ 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 7–18°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. In the fourth W+5.80+ site, W+5.80+ 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 5–19°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the fifth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of W–O bond distances ranging from 1.85–2.02 Å. In the sixth W+5.80+ site, W+5.80+ 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 1.84–2.02 Å. In the seventh W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of W–O bond distances ranging from 1.85–2.03 Å. In the eighth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of W–O bond distances ranging from 1.86–2.02 Å. In the ninth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of W–O bond distances ranging from 1.87–2.00 Å. In the tenth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of W–O bond distances ranging from 1.92–2.00 Å. There are two inequivalent P5+ sites. In the first P5+ site, 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 10–27°. All P–O bond lengths are 1.54 Å. In the second P5+ site, 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 9–26°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two W+5.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two W+5.80+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.80+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.80+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.80+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.80+ and one P5+ 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
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
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