Materials Data on CsNi2F6 by Materials Project

Abstract

CsNi2F6 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 NiF6 octahedra. The corner-sharing octahedral tilt angles are 69°. All Cs–F bond lengths are 3.15 Å. Ni+2.50+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. All Ni–F bond lengths are 1.95 Å. F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ni+2.50+ atoms.