Materials Data on CoOF by Materials Project

Abstract

CoOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO3F3 octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All Co–O bond lengths are 1.89 Å. Both Co–F bond lengths are 2.19 Å. In the second Co3+ site, Co3+ 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 CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.84 Å) and one longer (1.85 Å) Co–O bond length. There are two shorter (2.01 Å) and two longer (2.03 Å) Co–F bond lengths. In the third Co3+ site, Co3+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.81 Å) and two longer (1.87 Å) Co–O bond length. There is two shorter (1.97 Å) and one longer (2.01 Å) Co–F bond length. In the fourth Co3+ site, Co3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO2F4 octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All Co–O bond lengths are 1.89 Å. Both Co–F bond lengths are 2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Co3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms.