Materials Data on P(W3O10)2 by Materials Project

Abstract

P(W3O10)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent W+5.83+ sites. In the first W+5.83+ site, W+5.83+ 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 1.87–2.00 Å. In the second W+5.83+ site, W+5.83+ 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 5–18°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the third W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the fourth W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three equivalent 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 fifth W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. In the sixth W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of W–O bond distances ranging from 1.89–2.02 Å. 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°. All P–O bond lengths are 1.54 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.83+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.83+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one W+5.83+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.83+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one W+5.83+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.83+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.83+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms.