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Title: Materials Data on Fe5O7F3 by Materials Project

Abstract

Fe5O7F3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are one shorter (2.04 Å) and one longer (2.05 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 FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–O bond distances ranging from 1.91–1.99 Å. Both Fe–F bond lengths are 2.06 Å. In the third Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. There are one shorter (2.07 Å) and onemore » longer (2.12 Å) Fe–F bond lengths. In the fourth Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. There are one shorter (2.07 Å) and one longer (2.13 Å) Fe–F bond lengths. In the fifth Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–O bond distances ranging from 1.92–2.00 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Fe–F bond lengths. In the sixth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is four shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. The Fe–F bond length is 2.16 Å. In the seventh Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.03 Å. There are one shorter (2.10 Å) and one longer (2.12 Å) Fe–F bond lengths. In the eighth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. 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 (2.10 Å) and one longer (2.18 Å) Fe–F bond lengths. In the ninth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There is one shorter (1.93 Å) and three longer (1.96 Å) Fe–O bond length. There are one shorter (2.08 Å) and one longer (2.16 Å) Fe–F bond lengths. In the tenth Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. The Fe–F bond length is 2.15 Å. There are fourteen 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 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 trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted 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 distorted trigonal planar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourteenth O site, O is bonded in a distorted T-shaped 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 trigonal planar geometry to three Fe atoms. In the fifth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1178260
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Fe5O7F3; F-Fe-O
OSTI Identifier:
1708013
DOI:
https://doi.org/10.17188/1708013

Citation Formats

The Materials Project. Materials Data on Fe5O7F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708013.
The Materials Project. Materials Data on Fe5O7F3 by Materials Project. United States. doi:https://doi.org/10.17188/1708013
The Materials Project. 2020. "Materials Data on Fe5O7F3 by Materials Project". United States. doi:https://doi.org/10.17188/1708013. https://www.osti.gov/servlets/purl/1708013. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1708013,
title = {Materials Data on Fe5O7F3 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe5O7F3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are one shorter (2.04 Å) and one longer (2.05 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 FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–O bond distances ranging from 1.91–1.99 Å. Both Fe–F bond lengths are 2.06 Å. In the third Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. There are one shorter (2.07 Å) and one longer (2.12 Å) Fe–F bond lengths. In the fourth Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. There are one shorter (2.07 Å) and one longer (2.13 Å) Fe–F bond lengths. In the fifth Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–O bond distances ranging from 1.92–2.00 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Fe–F bond lengths. In the sixth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is four shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. The Fe–F bond length is 2.16 Å. In the seventh Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.03 Å. There are one shorter (2.10 Å) and one longer (2.12 Å) Fe–F bond lengths. In the eighth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. 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 (2.10 Å) and one longer (2.18 Å) Fe–F bond lengths. In the ninth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There is one shorter (1.93 Å) and three longer (1.96 Å) Fe–O bond length. There are one shorter (2.08 Å) and one longer (2.16 Å) Fe–F bond lengths. In the tenth Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. The Fe–F bond length is 2.15 Å. There are fourteen 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 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 trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted 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 distorted trigonal planar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourteenth O site, O is bonded in a distorted T-shaped 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 trigonal planar geometry to three Fe atoms. In the fifth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.},
doi = {10.17188/1708013},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}