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Title: Materials Data on Fe3O4 by Materials Project

Abstract

Fe3O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Fe–O bond distances ranging from 2.05–2.29 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Fe–O bond distances ranging from 2.06–2.29 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to formmore » edge-sharing FeO6 octahedra. There is two shorter (1.96 Å) and four longer (1.97 Å) Fe–O bond length. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids. In the third O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the seventh O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids. In the eighth O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-715614
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; Fe3O4; Fe-O
OSTI Identifier:
1287069
DOI:
https://doi.org/10.17188/1287069

Citation Formats

The Materials Project. Materials Data on Fe3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287069.
The Materials Project. Materials Data on Fe3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1287069
The Materials Project. 2020. "Materials Data on Fe3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1287069. https://www.osti.gov/servlets/purl/1287069. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1287069,
title = {Materials Data on Fe3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Fe–O bond distances ranging from 2.05–2.29 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Fe–O bond distances ranging from 2.06–2.29 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There is two shorter (1.96 Å) and four longer (1.97 Å) Fe–O bond length. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids. In the third O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the seventh O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids. In the eighth O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids.},
doi = {10.17188/1287069},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}