Materials Data on Co2OF3 by Materials Project

Abstract

Co2OF3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ 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 42–52°. Both Co–O bond lengths are 1.95 Å. There are a spread of Co–F bond distances ranging from 2.03–2.11 Å. In the second 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 49–58°. The Co–O bond length is 1.89 Å. There are a spread of Co–F bond distances ranging from 2.04–2.10 Å. In the third Co+2.50+ site, Co+2.50+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. Both Co–O bond lengths are 1.87 Å. There are two shorter (2.07 Å) and two longer (2.09 Å) Co–F bond lengths. 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 48–58°. The Co–O bond length is 1.82 Å. There are a spread of Co–F bond distances ranging from 2.04–2.07 Å. In the fifth Co+2.50+ site, Co+2.50+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. Both Co–O bond lengths are 2.05 Å. There are two shorter (2.02 Å) and two longer (2.10 Å) Co–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate 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. There are five 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 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 3-coordinate 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.