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Title: Materials Data on Fe3O4 by Materials Project

Abstract

Fe3O4 crystallizes in the monoclinic Pc 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 in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.12–2.62 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.33 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. There are a spread of Fe–O bond distances ranging from 2.08–2.20 Å.more » In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with five OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, an edgeedge with one OFe4 tetrahedra, and edges with five OFe5 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.67+ atoms. In the third O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with five OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, an edgeedge with one OFe4 tetrahedra, and edges with three OFe5 trigonal bipyramids. In the fourth O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with five OFe4 tetrahedra, an edgeedge with one OFe4 tetrahedra, and edges with four OFe5 trigonal bipyramids. In the fifth O2- site, O2- is bonded to four Fe+2.67+ atoms to form OFe4 tetrahedra that share corners with two equivalent OFe4 tetrahedra, corners with nine OFe5 trigonal bipyramids, and edges with two OFe5 trigonal bipyramids. In the sixth O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted OFe4 tetrahedra that share corners with two equivalent OFe4 tetrahedra, corners with six OFe5 trigonal bipyramids, and an edgeedge with one OFe5 trigonal bipyramid. In the seventh O2- site, O2- is bonded in a square co-planar geometry to four Fe+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to five Fe+2.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1181570
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:
1732860
DOI:
https://doi.org/10.17188/1732860

Citation Formats

The Materials Project. Materials Data on Fe3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732860.
The Materials Project. Materials Data on Fe3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1732860
The Materials Project. 2020. "Materials Data on Fe3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1732860. https://www.osti.gov/servlets/purl/1732860. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1732860,
title = {Materials Data on Fe3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3O4 crystallizes in the monoclinic Pc 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 in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.12–2.62 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.33 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. There are a spread of Fe–O bond distances ranging from 2.08–2.20 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with five OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, an edgeedge with one OFe4 tetrahedra, and edges with five OFe5 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.67+ atoms. In the third O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with five OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, an edgeedge with one OFe4 tetrahedra, and edges with three OFe5 trigonal bipyramids. In the fourth O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with five OFe4 tetrahedra, an edgeedge with one OFe4 tetrahedra, and edges with four OFe5 trigonal bipyramids. In the fifth O2- site, O2- is bonded to four Fe+2.67+ atoms to form OFe4 tetrahedra that share corners with two equivalent OFe4 tetrahedra, corners with nine OFe5 trigonal bipyramids, and edges with two OFe5 trigonal bipyramids. In the sixth O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted OFe4 tetrahedra that share corners with two equivalent OFe4 tetrahedra, corners with six OFe5 trigonal bipyramids, and an edgeedge with one OFe5 trigonal bipyramid. In the seventh O2- site, O2- is bonded in a square co-planar geometry to four Fe+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to five Fe+2.67+ atoms.},
doi = {10.17188/1732860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Works referenced in this record:

Fe3O4@mesoporouspolyaniline: A Highly Efficient and Magnetically Separable Catalyst for Cross-Coupling of Aryl Chlorides and Phenols
journal, May 2011