Materials Data on CaFe5P5O22 by Materials Project

Abstract

CaFe5P5O22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, edges with three FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ca–O bond distances ranging from 2.34–2.75 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 1.96–2.30 Å. In the second Fe site, Fe is bonded to six O atoms to form 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 1.91–2.17 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, an edgeedge with one FeO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.88–2.38 Å. In the fourth 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, an edgeedge with one FeO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.89–2.35 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one CaO7 pentagonal bipyramid, corners with five PO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.10 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 and a cornercorner with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 27–56°. 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 26–63°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–57°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–54°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. 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 distorted trigonal planar 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 Ca, 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 Ca, one Fe, and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, 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 bent 150 degrees 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 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 distorted trigonal planar geometry to one Ca, one Fe, and one P atom. In the twentieth O site, O is bonded in a single-bond geometry to one Fe atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one P atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Fe, and one P atom.