Materials Data on Fe4O5F3 by Materials Project
Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form distorted FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. There are one shorter (2.11 Å) and one longer (2.36 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. There are one shorter (2.12 Å) and one longer (2.17 Å) Fe–F bond lengths. In the third Fe site, Fe is bonded to five O atoms to form distorted FeO5 square pyramids that share corners with six FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the fourth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.00 Å. There are one shorter (2.11 Å) and one longer (2.28 Å) Fe–F bond lengths. In the fifth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with six FeO4F2 octahedra, corners with two equivalent FeO5 square pyramids, and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.07 Å. In the sixth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with six FeO4F2 octahedra, a cornercorner with one FeO5 square pyramid, and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Fe–O bond distances ranging from 1.92–1.95 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.12 Å. In the seventh Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with six FeO4F2 octahedra, corners with two equivalent FeO5 square pyramids, and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Fe–F bond lengths. In the eighth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with six FeO4F2 octahedra, a cornercorner with one FeO5 square pyramid, and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.03 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.09 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are six inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the fifth F site, F is bonded in a 3-coordinate geometry to three Fe atoms. In the sixth F site, F is bonded in a distorted water-like geometry to two Fe atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1307478
- Report Number(s):
- mp-781507
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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