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DOE OSTI2020

Materials Data on CsK2SbF6 by Materials Project

(K)2CsSbF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one CsSbF6 framework. In the CsSbF6 framework, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.80 Å. Sb3+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–F bond lengths are 2.20 Å. F1- is bonded in a linear geometry to one Cs1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs2KSbF6 by Materials Project

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

36 MATERIALS SCIENCE↗