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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
NdWO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.59 Å. W is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.80–2.06 Å. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Nd and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Nd and one W atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Nd and one W atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Nd and one W atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Nd and one W atom.