Materials Data on Co2OF3 by Materials Project
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 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 43–59°. The Co–O bond length is 1.79 Å. There are a spread of Co–F bond distances ranging from 1.99–2.19 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are one shorter (2.06 Å) and one longer (2.07 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.01–2.06 Å. In the third Co+2.50+ site, Co+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. Both Co–O bond lengths are 1.98 Å. There are a spread of Co–F bond distances ranging from 1.97–2.06 Å. In the fourth Co+2.50+ site, Co+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are one shorter (2.05 Å) and one longer (2.13 Å) Co–O bond lengths. There are two shorter (2.06 Å) and two longer (2.07 Å) Co–F bond lengths. In the fifth 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 45–61°. There is one shorter (1.81 Å) and one longer (2.00 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.06–2.19 Å. In the sixth Co+2.50+ site, Co+2.50+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Co–F bond distances ranging from 1.97–2.08 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 CoOF5 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. The Co–O bond length is 1.99 Å. There are a spread of Co–F bond distances ranging from 2.03–2.17 Å. In the eighth Co+2.50+ site, Co+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There is one shorter (1.81 Å) and one longer (2.05 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.06–2.08 Å. In the ninth 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 CoF6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There is one shorter (1.91 Å) and one longer (1.95 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.04–2.10 Å. In the tenth 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 43–59°. The Co–O bond length is 1.99 Å. There are a spread of Co–F bond distances ranging from 2.01–2.12 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 distorted trigonal planar 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 trigonal planar 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 trigonal planar 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 distorted 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 T-shaped 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 distorted 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.