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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
(K)2CsTaF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one CsTaF6 framework. In the CsTaF6 framework, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent TaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.86 Å. Ta3+ is bonded to six equivalent F1- atoms to form TaF6 octahedra that share corners with six equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–F bond lengths are 2.06 Å. F1- is bonded in a distorted linear geometry to one Cs1+ and one Ta3+ atom.