U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Al2(FeO3)3 by Materials Project
Abstract
Al4(FeO4)3(FeO2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Al4(FeO4)3 sheet oriented in the (0, 0, 1) direction and one FeO2 sheet oriented in the (0, 0, 1) direction. In the Al4(FeO4)3 sheet, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with six equivalent FeO6 octahedra. There are two shorter (1.95 Å) and four longer (2.10 Å) Fe–O bond lengths. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three FeO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Al–O bond distances ranging from 1.69–1.85 Å. There are four inequivalent O sites. In the first O site, O is bonded to three Fe and one Al atom tomore »
- Publication Date:
- Other Number(s):
- mp-1214939
- 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; Al-Fe-O; Al2(FeO3)3; crystal structure
- OSTI Identifier:
- 1723539
- DOI:
- https://doi.org/10.17188/1723539
Citation Formats
Materials Data on Al2(FeO3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1723539.
Materials Data on Al2(FeO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1723539
2020.
"Materials Data on Al2(FeO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1723539. https://www.osti.gov/servlets/purl/1723539. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1723539,
title = {Materials Data on Al2(FeO3)3 by Materials Project},
abstractNote = {Al4(FeO4)3(FeO2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Al4(FeO4)3 sheet oriented in the (0, 0, 1) direction and one FeO2 sheet oriented in the (0, 0, 1) direction. In the Al4(FeO4)3 sheet, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with six equivalent FeO6 octahedra. There are two shorter (1.95 Å) and four longer (2.10 Å) Fe–O bond lengths. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three FeO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Al–O bond distances ranging from 1.69–1.85 Å. There are four inequivalent O sites. In the first O site, O is bonded to three Fe and one Al atom to form a mixture of distorted corner and edge-sharing OAlFe3 tetrahedra. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms. In the FeO2 sheet, Fe is bonded to six O atoms to form distorted edge-sharing FeO6 octahedra. There are two shorter (1.94 Å) and four longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Fe atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Fe atoms.},
doi = {10.17188/1723539},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}