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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
Gd3W(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Gd3+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.62 Å. There are one shorter (2.92 Å) and three longer (3.00 Å) Gd–Cl bond lengths. W6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All W–O bond lengths are 1.96 Å. O2- is bonded to three equivalent Gd3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OGd3W tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms.