Materials Data on CsZnNiF6 by Materials Project

Abstract

CsNiZnF6 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 six equivalent NiF6 octahedra and corners with six equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 67–71°. There are a spread of Cs–F bond distances ranging from 3.14–3.30 Å. Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent ZnF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. There is four shorter (1.90 Å) and two longer (1.98 Å) Ni–F bond length. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–71°. There are two shorter (1.99 Å) and four longer (2.09 Å) Zn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ni3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ni3+, and one Zn2+ atom.