Materials Data on Co2OF3 by Materials Project

Abstract

Co2OF3 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. The Co–O bond length is 1.78 Å. There are a spread of Co–F bond distances ranging from 2.01–2.08 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight equivalent CoOF5 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. Both Co–O bond lengths are 1.98 Å. There are two shorter (2.09 Å) and two longer (2.17 Å) Co–F bond lengths. In the third Co+2.50+ site, Co+2.50+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight equivalent CoOF5 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. Both Co–O bond lengths are 2.01 Å. There are two shorter (2.08 Å) and two longer (2.10 Å) Co–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.50+ atoms.