Materials Data on Co6O5F7 by Materials Project

Abstract

Co6O5F7 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Co+2.83+ sites. In the first Co+2.83+ site, Co+2.83+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.88 Å) and two longer (1.90 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 1.97–2.11 Å. In the second Co+2.83+ site, Co+2.83+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. There are a spread of Co–F bond distances ranging from 1.98–2.13 Å. In the third Co+2.83+ site, Co+2.83+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Co–O bond distances ranging from 1.96–1.99 Å. There are a spread of Co–F bond distances ranging from 2.15–2.28 Å. In the fourth Co+2.83+ site, Co+2.83+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO3F3 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There is one shorter (1.80 Å) and one longer (1.93 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.03–2.10 Å. In the fifth Co+2.83+ site, Co+2.83+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO3F3 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There is one shorter (1.86 Å) and one longer (1.93 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.03–2.06 Å. In the sixth Co+2.83+ site, Co+2.83+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO3F3 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.84 Å) and one longer (1.86 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.01–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.83+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.83+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.83+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms.