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Title: Materials Data on La3Al(FeO3)4 by Materials Project

Abstract

La3Al(FeO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.70 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.88 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.91 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of Fe–O bond distances ranging from 1.95–2.47 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are amore » spread of Fe–O bond distances ranging from 1.99–2.12 Å. Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 63–73°. There are a spread of Al–O bond distances ranging from 1.85–1.91 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLa2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Fe3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to two La3+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLa2Fe2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe3+, and one Al3+ atom. In the seventh O2- site, O2- is bonded to two La3+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLa2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two equivalent Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-1223294
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; La3Al(FeO3)4; Al-Fe-La-O
OSTI Identifier:
1751014
DOI:
https://doi.org/10.17188/1751014

Citation Formats

The Materials Project. Materials Data on La3Al(FeO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751014.
The Materials Project. Materials Data on La3Al(FeO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1751014
The Materials Project. 2020. "Materials Data on La3Al(FeO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1751014. https://www.osti.gov/servlets/purl/1751014. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1751014,
title = {Materials Data on La3Al(FeO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {La3Al(FeO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.70 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.88 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.91 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of Fe–O bond distances ranging from 1.95–2.47 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 63–73°. There are a spread of Al–O bond distances ranging from 1.85–1.91 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLa2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Fe3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to two La3+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLa2Fe2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe3+, and one Al3+ atom. In the seventh O2- site, O2- is bonded to two La3+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLa2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1751014},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}