Materials Data on Co2PO4F by Materials Project
Co2(PO4)F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CoO4F2 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent CoO4F2 octahedra. There are a spread of Co–O bond distances ranging from 2.07–2.12 Å. There are one shorter (2.07 Å) and one longer (2.37 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Co–O bond distances ranging from 2.05–2.13 Å. There are one shorter (2.03 Å) and one longer (2.65 Å) Co–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. F1- is bonded in a 2-coordinate geometry to four Co2+ atoms.