Materials Data on Co3(OF2)2 by Materials Project

Abstract

Co3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoOF5 octahedra and edges with two CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–O bond distances ranging from 1.84–1.99 Å. There are a spread of Co–F bond distances ranging from 2.07–2.13 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoO3F3 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. The Co–O bond length is 1.95 Å. There are a spread of Co–F bond distances ranging from 2.01–2.14 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoOF5 octahedra and edges with two equivalent CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. Both Co–O bond lengths are 1.91 Å. There are two shorter (1.98 Å) and two longer (2.11 Å) Co–F bond lengths. In the fourth Co+2.67+ site, Co+2.67+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO3F3 octahedra and edges with two equivalent CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There is one shorter (1.85 Å) and one longer (1.94 Å) Co–O bond length. There are two shorter (2.05 Å) and two longer (2.09 Å) Co–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co+2.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Co+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.67+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.67+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.67+ atoms.