DOI: 10.17188/1719423
title: Materials Data on Co2OF3 by Materials Project

description: Co2OF3 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Co+2.50+ sites. In the first 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 CoO2F4 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There is one shorter (1.82 Å) and one longer (2.07 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.07–2.10 Å. In the second 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 46–56°. There are one shorter (2.08 Å) and one longer (2.14 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.05–2.08 Å. In the third 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 36–55°. There is one shorter (1.77 Å) and one longer (1.97 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.06–2.14 Å. In the fourth Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. The Co–O bond length is 1.78 Å. There are a spread of Co–F bond distances ranging from 2.02–2.17 Å. In the fifth 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 CoOF5 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. The Co–O bond length is 2.00 Å. There are a spread of Co–F bond distances ranging from 2.03–2.09 Å. 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 CoO2F4 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There is one shorter (1.84 Å) and one longer (2.05 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.03–2.07 Å. In the seventh 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 36–56°. The Co–O bond length is 1.78 Å. There are a spread of Co–F bond distances ranging from 2.00–2.18 Å. In the eighth Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. The Co–O bond length is 1.98 Å. There are a spread of Co–F bond distances ranging from 2.03–2.14 Å. In the ninth Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. The Co–O bond length is 2.01 Å. There are a spread of Co–F bond distances ranging from 2.06–2.11 Å. In the tenth 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 CoO2F4 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are one shorter (2.06 Å) and one longer (2.14 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.06–2.08 Å. There are five 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. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Co+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Co+2.50+ atoms. There are fifteen 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 T-shaped geometry to three Co+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar 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. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the eighth F1- site, F1- is bonded in a distorted T-shaped geometry to three Co+2.50+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to three Co+2.50+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to three Co+2.50+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms.