Materials Data on Co3OF5 by Materials Project

Abstract

Co3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three 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 a mixture of corner and edge-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. The Co–O bond length is 1.99 Å. There are a spread of Co–F bond distances ranging from 2.04–2.13 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. The Co–O bond length is 1.97 Å. There are a spread of Co–F bond distances ranging from 2.04–2.16 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. The Co–O bond length is 1.84 Å. There are a spread of Co–F bond distances ranging from 2.05–2.13 Å. O2- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the second F1- site, F1- is bonded in a 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 T-shaped 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.