Materials Data on BaP4(W2O7)8 by Materials Project

Abstract

BaP4(W2O7)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with eight WO6 octahedra and edges with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Ba–O bond distances ranging from 2.80–2.99 Å. There are eight inequivalent W+5.62+ sites. In the first W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of W–O bond distances ranging from 1.89–2.04 Å. In the second W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one BaO8 hexagonal bipyramid, corners with five WO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of W–O bond distances ranging from 1.83–2.19 Å. In the third W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of W–O bond distances ranging from 1.92–2.03 Å. In the fourth W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one BaO8 hexagonal bipyramid, corners with four WO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–24°. There are a spread of W–O bond distances ranging from 1.82–2.15 Å. In the fifth W+5.62+ site, W+5.62+ is bonded to six O2- 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 1.86–2.06 Å. In the sixth W+5.62+ site, W+5.62+ is bonded to six O2- 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 1.84–2.07 Å. In the seventh W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one BaO8 hexagonal bipyramid, corners with five WO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. In the eighth W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one BaO8 hexagonal bipyramid, corners with four WO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of W–O bond distances ranging from 1.81–2.17 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 three WO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one BaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one BaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one W+5.62+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one W+5.62+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.62+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one W+5.62+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one W+5.62+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one W+5.62+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.62+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.62+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to one W+5.62+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.62+ atoms.