Materials Data on CsCoF3 by Materials Project

Abstract

CsCoF3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine equivalent CsF12 cuboctahedra, corners with three equivalent CoF6 octahedra, faces with seven CsF12 cuboctahedra, and faces with seven CoF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cs–F bond distances ranging from 3.16–3.27 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with six equivalent CoF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, and faces with six equivalent CoF6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are six shorter (3.14 Å) and six longer (3.20 Å) Cs–F bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent CoF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.08 Å) and three longer (2.10 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent CoF6 octahedra. All Co–F bond lengths are 2.07 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Co2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Co2+ atoms.