Title: Materials Data on Fe2O3 by Materials Project

Abstract

Fe2O3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Fe2O3 sheet oriented in the (1, 1, -1) direction. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to two Fe3+ and four O2- atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Fe–Fe bond lengths. There are a spread of Fe–O bond distances ranging from 2.01–2.55 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Fe3+ and six O2- atoms. The Fe–Fe bond length is 2.05 Å. There are a spread of Fe–O bond distances ranging from 1.73–2.43 Å. In the third Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to two Fe3+ and five O2- atoms. The Fe–Fe bond length is 2.03 Å. There are a spread of Fe–O bond distances ranging from 2.01–2.54 Å. In the fourth Fe3+ site, Fe3+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.47–2.15 Å. In the fifth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are amore » spread of Fe–O bond distances ranging from 1.50–2.22 Å. In the sixth Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.45–2.13 Å. In the seventh Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.25 Å. In the eighth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.16 Å. In the ninth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.52–2.18 Å. In the tenth Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.82–2.25 Å. In the eleventh Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.85–2.21 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Fe3+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.71–2.44 Å. In the thirteenth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two Fe3+ and eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.53 Å. In the fourteenth Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.74–2.11 Å. In the fifteenth Fe3+ site, Fe3+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.76–2.04 Å. In the sixteenth Fe3+ site, Fe3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–2.22 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe3+ and one O2- atom. The O–O bond length is 2.17 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ and one O2- atom. The O–O bond length is 2.32 Å. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ and one O2- atom. The O–O bond length is 2.30 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe3+ and three O2- atoms. There are one shorter (2.12 Å) and one longer (2.21 Å) O–O bond lengths. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ and one O2- atom. The O–O bond length is 2.36 Å. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ and one O2- atom. The O–O bond length is 2.15 Å. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Fe3+ and three O2- atoms. The O–O bond length is 2.21 Å. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Fe3+ and one O2- atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Fe3+ and three O2- atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-715572
DOE Contract Number:  
AC02-05CH11231;
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; crystal structure; Fe-O; Fe2O3
OSTI Identifier:
1287063
DOI:
https://doi.org/10.17188/1287063

Citation Formats

Materials Data on Fe2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287063.
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Materials Data on Fe2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1287063
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2020. "Materials Data on Fe2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1287063. https://www.osti.gov/servlets/purl/1287063. Pub date:Sun Aug 02 20:00:00 EDT 2020
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@article{osti_1287063,
title = {Materials Data on Fe2O3 by Materials Project},
abstractNote = {Fe2O3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Fe2O3 sheet oriented in the (1, 1, -1) direction. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to two Fe3+ and four O2- atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Fe–Fe bond lengths. There are a spread of Fe–O bond distances ranging from 2.01–2.55 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Fe3+ and six O2- atoms. The Fe–Fe bond length is 2.05 Å. There are a spread of Fe–O bond distances ranging from 1.73–2.43 Å. In the third Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to two Fe3+ and five O2- atoms. The Fe–Fe bond length is 2.03 Å. There are a spread of Fe–O bond distances ranging from 2.01–2.54 Å. In the fourth Fe3+ site, Fe3+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.47–2.15 Å. In the fifth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.50–2.22 Å. In the sixth Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.45–2.13 Å. In the seventh Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.25 Å. In the eighth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.16 Å. In the ninth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.52–2.18 Å. In the tenth Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.82–2.25 Å. In the eleventh Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.85–2.21 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Fe3+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.71–2.44 Å. In the thirteenth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two Fe3+ and eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.53 Å. In the fourteenth Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.74–2.11 Å. In the fifteenth Fe3+ site, Fe3+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.76–2.04 Å. In the sixteenth Fe3+ site, Fe3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–2.22 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe3+ and one O2- atom. The O–O bond length is 2.17 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ and one O2- atom. The O–O bond length is 2.32 Å. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ and one O2- atom. The O–O bond length is 2.30 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe3+ and three O2- atoms. There are one shorter (2.12 Å) and one longer (2.21 Å) O–O bond lengths. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ and one O2- atom. The O–O bond length is 2.36 Å. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ and one O2- atom. The O–O bond length is 2.15 Å. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Fe3+ and three O2- atoms. The O–O bond length is 2.21 Å. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Fe3+ and one O2- atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Fe3+ and three O2- atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms.},
doi = {10.17188/1287063},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}
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