Materials Data on CaFeF6 by Materials Project
CaFeF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca is bonded to six equivalent F atoms to form CaF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Ca–F bond lengths are 2.27 Å. Fe is bonded to six equivalent F atoms to form FeF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Fe–F bond lengths are 1.88 Å. F is bonded in a bent 150 degrees geometry to one Ca and one Fe atom.
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