Materials Data on CoPO4F by Materials Project
CoPO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.89 Å) and two longer (2.02 Å) Co–O bond length. Both Co–F bond lengths are 2.04 Å. In the second Co4+ site, Co4+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.98 Å) and two longer (2.00 Å) Co–O bond length. Both Co–F bond lengths are 1.88 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. F1- is bonded in a distorted bent 150 degrees geometry to two Co4+ atoms.