Materials Data on NaP4(W3O11)4 by Materials Project

Abstract

NaP4(W3O11)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.72 Å. There are twelve inequivalent W+5.58+ sites. In the first W+5.58+ site, W+5.58+ 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 0–20°. There are a spread of W–O bond distances ranging from 1.81–2.10 Å. In the second W+5.58+ site, W+5.58+ 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 1.84–2.05 Å. In the third W+5.58+ site, W+5.58+ 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 1.82–2.06 Å. In the fourth W+5.58+ site, W+5.58+ 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 3–18°. There are a spread of W–O bond distances ranging from 1.83–2.12 Å. In the fifth W+5.58+ site, W+5.58+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of W–O bond distances ranging from 1.88–2.03 Å. In the sixth W+5.58+ site, W+5.58+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. In the seventh W+5.58+ site, W+5.58+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of W–O bond distances ranging from 1.84–2.02 Å. In the eighth W+5.58+ site, W+5.58+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of W–O bond distances ranging from 1.85–2.03 Å. In the ninth W+5.58+ site, W+5.58+ 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 1.84–2.05 Å. In the tenth W+5.58+ site, W+5.58+ 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 4–17°. There are a spread of W–O bond distances ranging from 1.84–2.07 Å. In the eleventh W+5.58+ site, W+5.58+ 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 2–14°. There are a spread of W–O bond distances ranging from 1.85–2.03 Å. In the twelfth W+5.58+ site, W+5.58+ 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 2–20°. There are a spread of W–O bond distances ranging from 1.84–2.15 Å. There are four 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 10–29°. 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 10–26°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third 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 8–23°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the fourth 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 10–30°. There is three shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one W+5.58+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one W+5.58+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one W+5.58+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.58+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.58+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.58+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.58+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.58+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.58+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.58+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.58+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.58+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.58+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.58+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted linear geometry to one W+5.58+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted linear geometry to one W+5.58+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to one W+5.58+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.58+ atoms. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted linear geometry to two W+5.58+ atoms. In the fortieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.58+ atoms. In the forty-first O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the forty-second O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms. In the forty-fourth O2- site, O2- is bonded in a linear geometry to two W+5.58+ atoms.