Materials Data on NaP2W7O25 by Materials Project

Abstract

NaW7P2O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.93 Å. There are seven inequivalent W+5.57+ sites. In the first W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of W–O bond distances ranging from 1.83–2.05 Å. In the second W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. In the third W+5.57+ site, W+5.57+ 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 1.90–2.08 Å. In the fourth W+5.57+ site, W+5.57+ 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 8–25°. There are a spread of W–O bond distances ranging from 1.82–2.15 Å. In the fifth W+5.57+ site, W+5.57+ 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 1–21°. There are a spread of W–O bond distances ranging from 1.84–2.09 Å. In the sixth W+5.57+ site, W+5.57+ 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 4–25°. There are a spread of W–O bond distances ranging from 1.81–2.09 Å. In the seventh W+5.57+ site, W+5.57+ 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 4–21°. There are a spread of W–O bond distances ranging from 1.84–2.12 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 four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–42°. There are a spread of P–O bond distances ranging from 1.52–1.58 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 14–43°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.57+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.57+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two W+5.57+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one W+5.57+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.57+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two W+5.57+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.57+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.57+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one W+5.57+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.57+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms.