Materials Data on Co3OF5 by Materials Project

Abstract

Co3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm 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 CoO2F4 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. The Co–O bond length is 1.77 Å. There are one shorter (1.95 Å) and four longer (2.05 Å) Co–F bond lengths. In the second Co+2.33+ site, Co+2.33+ 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 41–56°. There is one shorter (1.80 Å) and one longer (1.97 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.07–2.25 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 CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. The Co–O bond length is 2.02 Å. There are a spread of Co–F bond distances ranging from 2.04–2.10 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 CoO2F4 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. The Co–O bond length is 1.92 Å. There are three shorter (2.06 Å) and two longer (2.08 Å) Co–F bond lengths. In the fifth Co+2.33+ site, Co+2.33+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Co–F bond distances ranging from 2.01–2.07 Å. In the sixth 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 CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. The Co–O bond length is 1.99 Å. There are a spread of Co–F bond distances ranging from 2.04–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 seven 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 3-coordinate 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 distorted trigonal planar 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.