Materials Data on CsNi2F6 by Materials Project

Abstract

CsNi2F6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with twelve NiF6 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Cs–F bond distances ranging from 3.05–3.20 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six NiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There is four shorter (1.87 Å) and two longer (2.01 Å) Ni–F bond length. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six NiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–70°. There is two shorter (1.96 Å) and four longer (2.02 Å) Ni–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two Ni+2.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ni+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Ni+2.50+ atoms.