Materials Data on CaCoF4 by Materials Project

Abstract

CaCoF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.39 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.98 Å) and two longer (2.01 Å) Co–F bond length. In the second Co2+ site, Co2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.97 Å) and two longer (2.01 Å) Co–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Co2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Co2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Co2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Co2+ atom.