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Title: Materials Data on Al4(FeO4)3 by Materials Project

Abstract

Al4(FeO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the third Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Fe–O bond distances ranging from 1.88–1.93 Å. In the fourth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.89 Å) and one longer (1.93 Å) Fe–O bond length. Inmore » the fifth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Fe–O bond distances ranging from 1.78–1.95 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.08 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Fe and two Al atoms. In the second O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the third O site, O is bonded in a trigonal planar geometry to two Fe and one Al atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Fe and one Al atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the seventh O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Fe and three Al atoms. In the tenth O site, O is bonded in a water-like geometry to two Al atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to one Fe and three Al atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one Al atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the sixteenth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Fe and three Al atoms. In the eighteenth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the nineteenth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one Al atom. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Al atoms. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Al atoms. In the twenty-third O site, O is bonded in a distorted trigonal pyramidal geometry to one Fe and three Al atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Al atoms.« less

Publication Date:
Other Number(s):
mvc-15002
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; Al4(FeO4)3; crystal structure
OSTI Identifier:
1319355
DOI:
https://doi.org/10.17188/1319355

Citation Formats

Materials Data on Al4(FeO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319355.
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Materials Data on Al4(FeO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1319355
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2020. "Materials Data on Al4(FeO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1319355. https://www.osti.gov/servlets/purl/1319355. Pub date:Fri Jun 05 00:00:00 EDT 2020
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@article{osti_1319355,
title = {Materials Data on Al4(FeO4)3 by Materials Project},
abstractNote = {Al4(FeO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the third Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Fe–O bond distances ranging from 1.88–1.93 Å. In the fourth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.89 Å) and one longer (1.93 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Fe–O bond distances ranging from 1.78–1.95 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.08 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Fe and two Al atoms. In the second O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the third O site, O is bonded in a trigonal planar geometry to two Fe and one Al atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Fe and one Al atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the seventh O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Fe and three Al atoms. In the tenth O site, O is bonded in a water-like geometry to two Al atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to one Fe and three Al atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one Al atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the sixteenth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Fe and three Al atoms. In the eighteenth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the nineteenth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one Al atom. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Al atoms. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Al atoms. In the twenty-third O site, O is bonded in a distorted trigonal pyramidal geometry to one Fe and three Al atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Al atoms.},
doi = {10.17188/1319355},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1319355
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