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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
RbP4(WO4)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.99 Å) and four longer (3.16 Å) Rb–O bond lengths. There are two inequivalent W+5.38+ sites. In the first W+5.38+ site, W+5.38+ 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 0–12°. There are a spread of W–O bond distances ranging from 1.91–2.10 Å. In the second W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of W–O bond distances ranging from 1.84–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.38+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one W+5.38+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one W+5.38+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations