Materials Data on Co3OF5 by Materials Project

Co3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoF6 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. The Co–O bond length is 2.00 Å. There are a spread of Co–F bond distances ranging from 2.06–2.11 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Co–F bond distances ranging from 2.01–2.11 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoOF5 octahedra and edges with two CoF6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. The Co–O bond length is 1.79 Å. There are a spread of Co–F bond distances ranging from 2.02–2.10 Å. In the fourth Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoF6 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. The Co–O bond length is 2.00 Å. There are a spread of Co–F bond distances ranging from 2.05–2.11 Å. In the fifth Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoF6 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. The Co–O bond length is 2.04 Å. There are a spread of Co–F bond distances ranging from 2.06–2.09 Å. In the sixth Co+2.33+ site, Co+2.33+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoOF5 octahedra and edges with two CoF6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is one shorter (1.78 Å) and one longer (2.04 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.06–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.33+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Co+2.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.33+ atoms.