Materials Data on Co2O3F by Materials Project

Abstract

Co2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight equivalent CoO4F2 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Co–O bond distances ranging from 1.81–1.89 Å. The Co–F bond length is 1.93 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is four shorter (1.88 Å) and two longer (1.97 Å) Co–O bond length. In the third Co+3.50+ site, Co+3.50+ is bonded to four equivalent O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO4F2 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. All Co–O bond lengths are 1.89 Å. Both Co–F bond lengths are 1.83 Å. In the fourth Co+3.50+ site, Co+3.50+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO5F octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. There are one shorter (2.01 Å) and one longer (2.02 Å) Co–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms.