Materials Data on Co3OF5 by Materials Project

Abstract

Co3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Pm 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 equivalent CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. The Co–O bond length is 1.85 Å. There are a spread of Co–F bond distances ranging from 2.05–2.11 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoOF5 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. Both Co–O bond lengths are 1.99 Å. There are a spread of Co–F bond distances ranging from 2.06–2.17 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. Both Co–O bond lengths are 1.95 Å. There are a spread of Co–F bond distances ranging from 2.04–2.06 Å. In the fourth Co+2.33+ site, Co+2.33+ 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 50–53°. The Co–O bond length is 1.86 Å. There are a spread of Co–F bond distances ranging from 2.04–2.07 Å. 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 CoOF5 octahedra and edges with two equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–F bond distances ranging from 2.03–2.08 Å. In the sixth 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 equivalent CoF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.03 Å) and four longer (2.05 Å) Co–F bond lengths. 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 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 T-shaped 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 distorted trigonal planar geometry to three Co+2.33+ atoms. In the sixth F1- site, F1- is bonded in a distorted 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 distorted trigonal planar geometry to three Co+2.33+ atoms.