Materials Data on TlP4(W5O17)4 by Materials Project

Abstract

TlP4(W5O17)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent W sites. In the first W site, W is bonded to six O 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 3–21°. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. In the second W site, W is bonded to six O 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 4–14°. There are a spread of W–O bond distances ranging from 1.87–2.03 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of W–O bond distances ranging from 1.90–1.99 Å. In the fifth W site, W is bonded to six O 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 2–21°. There are a spread of W–O bond distances ranging from 1.82–2.11 Å. In the sixth W site, W is bonded to six O 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 site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of W–O bond distances ranging from 1.86–2.04 Å. In the eighth W site, W is bonded to six O 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 1.87–2.02 Å. In the ninth W site, W is bonded to six O 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 6–21°. There are a spread of W–O bond distances ranging from 1.85–2.10 Å. In the tenth W site, W is bonded to six O 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 eleventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. In the twelfth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the thirteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of W–O bond distances ranging from 1.90–1.99 Å. In the fourteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of W–O bond distances ranging from 1.91–2.01 Å. In the fifteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of W–O bond distances ranging from 1.89–2.03 Å. In the sixteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. In the seventeenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of W–O bond distances ranging from 1.86–2.09 Å. In the eighteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. In the nineteenth W site, W is bonded to six O 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 1.82–2.08 Å. In the twentieth W site, W is bonded to six O 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 1.85–2.06 Å. Tl is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) Tl–O bond lengths. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–23°. All P–O bond lengths are 1.54 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O 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 sixty-eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to two W atoms. In the second O site, O is bonded in a linear geometry to two W atoms. In the third O site, O is bonded in a linear geometry to two W atoms. In the fourth O site, O is bonded in a linear geometry to two W atoms. In the fifth O site, O is bonded in a linear geometry to two W atoms. In the sixth O site, O is bonded in a linear 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 linear geometry to two W atoms. In the tenth O site, O is bonded in a linear geometry to two W atoms. In the eleventh O site, O is bonded in a linear geometry to two W atoms. In the twelfth O site, O is bonded in a linear 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 linear geometry to two W atoms. In the fifteenth O site, O is bonded in a linear geometry to two W atoms. In the sixteenth O site, O is bonded in a linear geometry to two W atoms. In the seventeenth O site, O is bonded in a linear geometry to two W atoms. In the eighteenth O site, O is bonded in a linear geometry to two W atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the twentieth O site, O is bonded in a linear geometry to two W atoms. In the twenty-first O site, O is bonded in a linear geometry to two W atoms. In the twenty-second O site, O is bonded in a linear geometry to two W atoms. In the twenty-third O site, O is bonded in a linear geometry to one W and one P atom. In the twenty-fourth O site, O is bonded in a linear geometry to one W and one P atom. In the twenty-fifth O site, O is bonded in a distorted T-shaped geometry to one W, one Tl, and one P atom. In the twenty-sixth O site, O is bonded in a linear geometry to one W and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the twenty-ninth O site, O is bonded in a linear geometry to two W atoms. In the thirtieth O site, O is bonded in a linear geometry to two W atoms. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the thirty-third O site, O is bonded in a linear geometry to two W atoms. In the thirty-fourth O site, O is bonded in a linear geometry to two W atoms. In the thirty-fifth O site, O is bonded in a linear geometry to two W atoms. In the thirty-sixth O site, O is bonded in a linear geometry to two W atoms. In the thirty-seventh O site, O is bonded in a linear geometry to one W and one P atom. In the thirty-eighth O site, O is bonded in a 2-coordinate geometry to one W and one P atom. In the thirty-ninth O site, O is bonded in a linear geometry to two W atoms. In the fortieth O site, O is bonded in a linear geometry to two W atoms. In the forty-first O site, O is bonded in a distorted bent 150 degrees geometry to one W and one P atom. In the forty-second O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the forty-third O site, O is bonded in a linear geometry to two W atoms. In the forty-fourth O site, O is bonded in a linear geometry to two W atoms. In the forty-fifth O site, O is bonded in a linear geometry to two W atoms. In the forty-sixth O site, O is bonded in a linear geometry to two W atoms. In the forty-seventh O site, O is bonded in a linear geometry to two W atoms. In the forty-eighth O site, O is bonded in a linear geometry to two W atoms. In the forty-ninth O site, O is bonded in a linear geometry to two W atoms. In the fiftieth O site, O is bonded in a linear geometry to two W atoms. In the fifty-first O site, O is bonded in a distorted linear geometry to one W and one P atom. In the fifty-second O site, O is bonded in a linear geometry to one W and one P atom. In the fifty-third O site, O is bonded in a 1-coordinate geometry to one W, one Tl, and one P atom. In the fifty-fourth O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the fifty-fifth O site, O is bonded in a linear geometry to two W atoms. In the fifty-sixth O site, O is bonded in a linear geometry to two W atoms. In the fifty-seventh O site, O is bonded in a linear geometry to two W atoms. In the fifty-eighth O site, O is bonded in a linear geometry to two W atoms. In the fifty-ninth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the sixtieth O site, O is bonded in a linear geometry to two W atoms. In the sixty-first O site, O is bonded in a linear geometry to two W atoms. In the sixty-second O site, O is bonded in a linear geometry to two W atoms. In the sixty-third O site, O is bonded in a linear geometry to two W atoms. In the sixty-fourth O site, O is bonded in a linear geometry to two W atoms. In the sixty-fifth O site, O is bonded in a linear geometry to two W atoms. In the sixty-sixth O site, O is bonded in a linear geometry to two W atoms. In the sixty-seventh O site, O is bonded in a linear geometry to two W atoms. In the sixty-eighth O site, O is bonded in a linear geometry to two W atoms.