Materials Data on Fe2P3(O3F)3 by Materials Project

Fe2P3(O3F)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO3F tetrahedra and a faceface with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There is two shorter (1.52 Å) and one longer (1.55 Å) P–O bond length. The P–F bond length is 1.57 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There is two shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. The P–F bond length is 1.56 Å. In the third P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There is two shorter (1.52 Å) and one longer (1.55 Å) P–O bond length. The P–F bond length is 1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.