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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
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
YbWO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb is bonded to eight O atoms to form distorted edge-sharing YbO8 hexagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.31–2.66 Å. W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.79–2.19 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Yb and one W atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Yb and one W atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Yb and one W atom. In the fourth O site, O is bonded in a linear geometry to one Yb and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Yb and one W atom.
YbWO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. All Yb–O bond lengths are 2.85 Å. W3+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Yb3+ and two equivalent W3+ atoms.