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Title: Materials Data on Fe3O4 by Materials Project

Abstract

Fe3O4 is Hausmannite structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.14 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.07 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.04 Å) and four longer (2.06 Å) Fe–O bond lengths. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.06 Å) and four longer (2.07 Å) Fe–O bond lengths. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6more » octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.14 Å) and two longer (2.17 Å) Fe–O bond lengths. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Fe–O bond distances ranging from 1.90–1.98 Å. There are six 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 in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. 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.« less

Publication Date:
Other Number(s):
mp-1181546
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; Fe3O4; Fe-O
OSTI Identifier:
1746901
DOI:
https://doi.org/10.17188/1746901

Citation Formats

The Materials Project. Materials Data on Fe3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746901.
The Materials Project. Materials Data on Fe3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1746901
The Materials Project. 2020. "Materials Data on Fe3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1746901. https://www.osti.gov/servlets/purl/1746901. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1746901,
title = {Materials Data on Fe3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3O4 is Hausmannite structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.14 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.07 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.04 Å) and four longer (2.06 Å) Fe–O bond lengths. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.06 Å) and four longer (2.07 Å) Fe–O bond lengths. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.14 Å) and two longer (2.17 Å) Fe–O bond lengths. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Fe–O bond distances ranging from 1.90–1.98 Å. There are six 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 in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. 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.},
doi = {10.17188/1746901},
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