Materials Data on CdCoF5 by Materials Project

Abstract

CoCdF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Co3+ is bonded to five F1- atoms to form distorted CoF5 trigonal bipyramids that share corners with six equivalent CdF6 octahedra. The corner-sharing octahedra tilt angles range from 18–63°. There are a spread of Co–F bond distances ranging from 1.81–2.24 Å. Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with two equivalent CdF6 octahedra and corners with six equivalent CoF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cd–F bond distances ranging from 2.22–2.32 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one Cd2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Co3+ and two equivalent Cd2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Co3+ and one Cd2+ atom.