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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
NaAsF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.30 Å. As5+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 1.77 Å. F1- is bonded in a linear geometry to one Na1+ and one As5+ atom.
NaAsF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Na–F bond lengths are 2.32 Å. As5+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 34°. All As–F bond lengths are 1.77 Å. F1- is bonded in a bent 150 degrees geometry to one Na1+ and one As5+ atom.