Materials Data on Co3(OF2)2 by Materials Project

Abstract

Co3(OF2)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Co+2.67+ sites. In the first 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 43–53°. There is one shorter (1.85 Å) and one longer (1.89 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 1.99–2.14 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 43–53°. Both Co–O bond lengths are 1.97 Å. There are a spread of Co–F bond distances ranging from 1.97–2.12 Å. O2- is bonded in a trigonal planar geometry to three Co+2.67+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 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 3-coordinate geometry to three Co+2.67+ atoms.