Materials Data on CsFe2F6 by Materials Project
CsFe2F6 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with twelve equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 69°. All Cs–F bond lengths are 3.26 Å. Fe+2.50+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. All Fe–F bond lengths are 2.02 Å. F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Fe+2.50+ atoms.
36 MATERIALS SCIENCE↗