Title: Materials Data on Fe3(PO4)4 by Materials Project

Abstract

Fe3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 1.85–2.11 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 an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.90–2.34 Å. In the third Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.84–2.15 Å. In the fourth Fe site, Fe is bonded to six O atomsmore » to form FeO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.28 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the sixth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.42 Å. In the seventh Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.84–2.11 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.97–2.26 Å. In the ninth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.42 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–47°. All P–O bond lengths are 1.54 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–51°. There is two shorter (1.54 Å) and two longer (1.57 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 three FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–46°. All P–O bond lengths are 1.54 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–45°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–47°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–51°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one 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 distorted T-shaped geometry to two Fe and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one 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 distorted bent 120 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 bent 120 degrees geometry to 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 P atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to two Fe and one P atom. In the twenty-third O site, O is bonded in a single-bond geometry to one P atom. In the twenty-fourth O site, O is bonded in a distorted T-shaped geometry to two Fe and one P atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one P atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one P atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-third O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the thirty-ninth O site, O is bonded in a single-bond geometry to one P atom. In the fortieth O site, O is bonded in a single-bond geometry to one P atom. In the forty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the forty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the forty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.« less

Publication Date:

Fri Jun 05 04:00:00 UTC 2020

Other Number(s):

mp-1101556

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Fe-O-P; Fe3(PO4)4; crystal structure

OSTI Identifier:

1681804

DOI:

https://doi.org/10.17188/1681804