Materials Data on SrFe5P5O22 by Materials Project

Abstract

SrFe5P5O22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.83 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.24 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.28 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Fe–O bond distances ranging from 2.00–2.40 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Fe–O bond distances ranging from 1.91–2.23 Å. In the fifth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.35 Å. There are five inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–61°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Sr, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Fe and one O atom. The O–O bond length is 1.34 Å. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the fifteenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Sr, one Fe, and one P atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one O atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Fe, and one P atom.