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Title: Materials Data on Fe5(OF4)2 by Materials Project

Abstract

Fe5(OF4)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. The Fe–O bond length is 1.98 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.26 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is one shorter (1.93 Å) and one longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.08 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. The Fe–O bond length is 1.98 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.14 Å. In the fourth Fe+2.40+ site, Fe+2.40+more » is bonded to two O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There is one shorter (1.82 Å) and one longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.05–2.30 Å. In the fifth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. The Fe–O bond length is 2.03 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.20 Å. In the sixth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Fe–O bond length is 1.95 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.18 Å. In the seventh Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. The Fe–O bond length is 1.81 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.14 Å. In the eighth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. The Fe–O bond length is 1.95 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.20 Å. In the ninth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. The Fe–O bond length is 1.87 Å. There are a spread of Fe–F bond distances ranging from 1.98–2.14 Å. In the tenth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.40+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.40+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.40+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms.« less

Publication Date:
Other Number(s):
mp-781954
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; Fe5(OF4)2; F-Fe-O
OSTI Identifier:
1307595
DOI:
https://doi.org/10.17188/1307595

Citation Formats

The Materials Project. Materials Data on Fe5(OF4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307595.
The Materials Project. Materials Data on Fe5(OF4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1307595
The Materials Project. 2020. "Materials Data on Fe5(OF4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1307595. https://www.osti.gov/servlets/purl/1307595. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1307595,
title = {Materials Data on Fe5(OF4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe5(OF4)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. The Fe–O bond length is 1.98 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.26 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is one shorter (1.93 Å) and one longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.08 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. The Fe–O bond length is 1.98 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.14 Å. In the fourth Fe+2.40+ site, Fe+2.40+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There is one shorter (1.82 Å) and one longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.05–2.30 Å. In the fifth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. The Fe–O bond length is 2.03 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.20 Å. In the sixth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Fe–O bond length is 1.95 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.18 Å. In the seventh Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. The Fe–O bond length is 1.81 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.14 Å. In the eighth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. The Fe–O bond length is 1.95 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.20 Å. In the ninth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. The Fe–O bond length is 1.87 Å. There are a spread of Fe–F bond distances ranging from 1.98–2.14 Å. In the tenth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.40+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.40+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.40+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms.},
doi = {10.17188/1307595},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}