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Title: Materials Data on Fe4O3F5 by Materials Project

Abstract

Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Fe–O bond distances ranging from 1.94–2.00 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.13 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. Both Fe–O bond lengths are 1.88 Å. There are a spread of Fe–F bond distances ranging from 1.98–2.22 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are a spread of Fe–Fmore » bond distances ranging from 2.11–2.22 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is one shorter (1.90 Å) and one longer (1.97 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 1.97–2.10 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form distorted FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.49 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are one shorter (2.08 Å) and one longer (2.09 Å) Fe–O bond lengths. There are two shorter (2.13 Å) and two longer (2.14 Å) Fe–F bond lengths. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There is one shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 1.99–2.12 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. The Fe–O bond length is 1.99 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to three Fe+2.75+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms.« less

Publication Date:
Other Number(s):
mp-779903
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Fe4O3F5; F-Fe-O
OSTI Identifier:
1306597
DOI:
https://doi.org/10.17188/1306597

Citation Formats

The Materials Project. Materials Data on Fe4O3F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306597.
The Materials Project. Materials Data on Fe4O3F5 by Materials Project. United States. doi:https://doi.org/10.17188/1306597
The Materials Project. 2020. "Materials Data on Fe4O3F5 by Materials Project". United States. doi:https://doi.org/10.17188/1306597. https://www.osti.gov/servlets/purl/1306597. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1306597,
title = {Materials Data on Fe4O3F5 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Fe–O bond distances ranging from 1.94–2.00 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.13 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. Both Fe–O bond lengths are 1.88 Å. There are a spread of Fe–F bond distances ranging from 1.98–2.22 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.22 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is one shorter (1.90 Å) and one longer (1.97 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 1.97–2.10 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form distorted FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.49 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are one shorter (2.08 Å) and one longer (2.09 Å) Fe–O bond lengths. There are two shorter (2.13 Å) and two longer (2.14 Å) Fe–F bond lengths. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There is one shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 1.99–2.12 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. The Fe–O bond length is 1.99 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to three Fe+2.75+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms.},
doi = {10.17188/1306597},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}