DOI: 10.17188/1263645
title: Materials Data on Fe3P3O11 by Materials Project

description: Fe3P3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two FeO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, edges with three FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Fe–O bond distances ranging from 1.97–2.55 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, edges with three FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are a spread of Fe–O bond distances ranging from 2.10–2.41 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Fe+2.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom.