Materials Data on Co3(OF2)2 by Materials Project

Abstract

Co3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 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 two O2- and four F1- atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.80 Å) and one longer (1.97 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.02–2.17 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. Both Co–O bond lengths are 2.07 Å. All Co–F bond lengths are 2.03 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.97 Å) and one longer (1.99 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.01–2.15 Å. In the fourth Co+2.67+ site, Co+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. Both Co–O bond lengths are 1.90 Å. There are two shorter (2.07 Å) and two longer (2.13 Å) Co–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Co+2.67+ atoms. In the second 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 distorted trigonal planar 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 distorted trigonal planar 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.