Materials Data on Co2O3F by Materials Project

Abstract

Co2O3F is zeta iron carbide-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight equivalent CoO4F2 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.79 Å) and four longer (1.90 Å) Co–O bond length. The Co–F bond length is 1.93 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO5F octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Co–O bond distances ranging from 1.85–1.90 Å. Both Co–F bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms.