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Title: Materials Data on Al2FeO4 by Materials Project

Abstract

FeAl2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent AlO6 octahedra. There are four shorter (2.09 Å) and two longer (2.13 Å) Fe–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There is two shorter (1.80 Å) and two longer (1.84 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with four equivalent FeO6 octahedra. There is two shorter (1.92 Å) and four longer (1.99 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe2+ and two Al3+ atoms. Inmore » the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe2+ and three Al3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-36465
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; Al2FeO4; Al-Fe-O
OSTI Identifier:
1207180
DOI:
10.17188/1207180

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Al2FeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207180.
Persson, Kristin, & Project, Materials. Materials Data on Al2FeO4 by Materials Project. United States. doi:10.17188/1207180.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Al2FeO4 by Materials Project". United States. doi:10.17188/1207180. https://www.osti.gov/servlets/purl/1207180. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1207180,
title = {Materials Data on Al2FeO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {FeAl2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent AlO6 octahedra. There are four shorter (2.09 Å) and two longer (2.13 Å) Fe–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There is two shorter (1.80 Å) and two longer (1.84 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with four equivalent FeO6 octahedra. There is two shorter (1.92 Å) and four longer (1.99 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe2+ and three Al3+ atoms.},
doi = {10.17188/1207180},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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