Materials Data on Fe4O7F by Materials Project
Fe4O7F 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 five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. The Fe–F bond length is 2.08 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. The Fe–F bond length is 2.13 Å. In the third Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.95–2.02 Å. The Fe–F bond length is 2.05 Å. In the fourth Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. The Fe–F bond length is 2.08 Å. In the fifth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. The Fe–F bond length is 2.11 Å. In the sixth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. In the seventh Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. The Fe–F bond length is 2.06 Å. In the eighth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted 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 trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted 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 distorted trigonal planar geometry to three Fe atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the twelfth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are two 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.
- 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:
- 1307647
- Report Number(s):
- mp-782646
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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