Materials Data on Cs4Co3F10 by Materials Project

Abstract

Cs4Co3F10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.95–3.22 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.08–3.61 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six F1- atoms to form face-sharing CoF6 octahedra. There are four shorter (2.07 Å) and two longer (2.08 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to six F1- atoms to form a mixture of corner and face-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–F bond distances ranging from 1.97–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to five Cs1+ and one Co2+ atom. In the second F1- site, F1- is bonded in a 6-coordinate geometry to four Cs1+ and two Co2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Co2+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to four Cs1+ and two equivalent Co2+ atoms.