Materials Data on CoF3 by Materials Project

Abstract

CoF3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Co–F bond distances ranging from 1.88–1.99 Å. In the second Co3+ site, Co3+ is bonded to six F1- atoms to form distorted corner-sharing CoF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Co–F bond distances ranging from 1.88–2.00 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Co3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Co3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Co3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Co3+ atoms.