Materials Data on Co2O3F by Materials Project

Abstract

Co2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Co+3.50+ sites. In the first 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 CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.86 Å) and two longer (1.91 Å) Co–O bond length. There are one shorter (2.02 Å) and one longer (2.03 Å) Co–F bond lengths. In the second 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 CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.85 Å) and two longer (1.91 Å) Co–O bond length. Both Co–F bond lengths are 2.03 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO5F octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There is two shorter (1.85 Å) and two longer (1.89 Å) Co–O bond length. Both Co–F bond lengths are 2.01 Å. In the fourth 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 CoO4F2 octahedra and edges with two CoO5F octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.79 Å) and four longer (1.89 Å) Co–O bond length. The Co–F bond length is 1.94 Å. In the fifth 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 47–52°. There is one shorter (1.79 Å) and four longer (1.89 Å) Co–O bond length. The Co–F bond length is 1.93 Å. In the sixth 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 CoO4F2 octahedra and edges with two CoO5F octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There is one shorter (1.78 Å) and four longer (1.89 Å) Co–O bond length. The Co–F bond length is 1.97 Å. There are six 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. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. There are three 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. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms.