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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on P2W9O31 by Materials Project

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 0–18°. There are a spread of W–O bond distances ranging from 1.91–2.00 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 0–19°. There are a spread of W–O bond distances ranging from 1.91–1.99 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 1–20°. There are a spread of W–O bond distances ranging from 1.89–1.99 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 2–19°. There are a spread of W–O bond distances ranging from 1.89–1.99 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 4–18°. There are a spread of W–O bond distances ranging from 1.87–2.05 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 2–18°. 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 2–17°. There are a spread of W–O bond distances ranging from 1.86–2.05 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 5–20°. There are a spread of W–O bond distances ranging from 1.87–2.04 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 1–17°. There is four shorter (1.93 Å) and two longer (1.94 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 2–17°. There is two shorter (1.93 Å) and four longer (1.94 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 11–28°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. 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 9–25°. All P–O bond lengths are 1.54 Å. 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 distorted 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 distorted bent 150 degrees geometry to two W+5.78+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two W+5.78+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees 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 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 bent 150 degrees geometry to two W+5.78+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2W9O31 by Materials Project

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.

36 MATERIALS SCIENCE↗