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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
RbWSbO6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.50 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one W6+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one W6+, and one Sb5+ atom.