Materials Data on CsZnCoF6 by Materials Project

Abstract

CsCoZnF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six CoF6 octahedra and corners with six ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are a spread of Cs–F bond distances ranging from 3.19–3.30 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four ZnF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There are a spread of Co–F bond distances ranging from 1.87–2.00 Å. In the second Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four ZnF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There are a spread of Co–F bond distances ranging from 1.89–1.99 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four CoF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–72°. There are a spread of Zn–F bond distances ranging from 1.99–2.11 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four CoF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–71°. There are a spread of Zn–F bond distances ranging from 2.00–2.10 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Co3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two Zn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Co3+, and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Co3+, and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Co3+, and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Co3+, and one Zn2+ atom.