Materials Data on Co2OF3 by Materials Project

Abstract

Co2OF3 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six 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 equivalent CoO2F4 octahedra and edges with two equivalent CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. The Co–O bond length is 1.78 Å. There are four shorter (2.06 Å) and one longer (2.07 Å) Co–F bond lengths. In the second 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 CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. The Co–O bond length is 1.80 Å. There are a spread of Co–F bond distances ranging from 2.02–2.07 Å. In the third 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 CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Co–O bond length is 2.00 Å. There are a spread of Co–F bond distances ranging from 2.01–2.11 Å. In the fourth Co+2.50+ site, Co+2.50+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoOF5 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. Both Co–O bond lengths are 2.02 Å. There are a spread of Co–F bond distances ranging from 2.10–2.12 Å. In the fifth 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 49–57°. Both Co–O bond lengths are 2.01 Å. There are two shorter (2.07 Å) and two longer (2.13 Å) Co–F bond lengths. In the sixth Co+2.50+ site, Co+2.50+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoOF5 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There is one shorter (1.78 Å) and one longer (1.97 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.07–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. There are six 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. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms.