DOI: 10.17188/1293869
title: Materials Data on Fe5P3O13 by Materials Project

description: Fe5P3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Fe+2.20+ sites. In the first Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, edges with two equivalent FeO6 octahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.26 Å. In the second Fe+2.20+ site, Fe+2.20+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, edges with two FeO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Fe–O bond distances ranging from 2.02–2.33 Å. In the third Fe+2.20+ site, Fe+2.20+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.47 Å. In the fourth Fe+2.20+ site, Fe+2.20+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four PO4 tetrahedra, edges with two FeO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.90–2.12 Å. In the fifth Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, edges with two equivalent FeO6 octahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.06–2.27 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 two FeO6 octahedra and corners with four FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There is one shorter (1.51 Å) and three longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of P–O bond distances ranging from 1.51–1.61 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 corners with four FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.20+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.20+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a tetrahedral geometry to four Fe+2.20+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.20+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Fe+2.20+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.20+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.20+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.20+ and one P5+ atom.