Materials Data on CoOF by Materials Project

Abstract

CoOF is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. There are a spread of Co–F bond distances ranging from 2.03–2.08 Å. In the second Co3+ site, Co3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is one shorter (1.84 Å) and two longer (1.86 Å) Co–O bond length. There is one shorter (1.92 Å) and two longer (1.98 Å) Co–F bond length. There are two 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 distorted trigonal planar geometry to three Co3+ atoms. There are two 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.