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Title: Materials Data on Li3AlFeO5 by Materials Project

Abstract

Li3FeAlO5 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and corners with five LiO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.03 Å) Li–O bond lengths. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with ten LiO4 tetrahedra. There are a spread of Fe–O bondmore » distances ranging from 1.77–1.91 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.78–1.80 Å. There are five inequivalent O sites. In the first O site, O is bonded to two Li and two equivalent Al atoms to form corner-sharing OLi2Al2 tetrahedra. In the second O site, O is bonded to three Li and one Fe atom to form corner-sharing OLi3Fe tetrahedra. In the third O site, O is bonded to three Li and one Fe atom to form corner-sharing OLi3Fe tetrahedra. In the fourth O site, O is bonded to two equivalent Li, one Fe, and one Al atom to form corner-sharing OLi2AlFe tetrahedra. In the fifth O site, O is bonded to two Li, one Fe, and one Al atom to form corner-sharing OLi2AlFe tetrahedra.« less

Publication Date:
Other Number(s):
mp-770691
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; Li3AlFeO5; Al-Fe-Li-O
OSTI Identifier:
1300018
DOI:
10.17188/1300018

Citation Formats

The Materials Project. Materials Data on Li3AlFeO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300018.
The Materials Project. Materials Data on Li3AlFeO5 by Materials Project. United States. doi:10.17188/1300018.
The Materials Project. 2020. "Materials Data on Li3AlFeO5 by Materials Project". United States. doi:10.17188/1300018. https://www.osti.gov/servlets/purl/1300018. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1300018,
title = {Materials Data on Li3AlFeO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3FeAlO5 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and corners with five LiO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.03 Å) Li–O bond lengths. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with ten LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.77–1.91 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.78–1.80 Å. There are five inequivalent O sites. In the first O site, O is bonded to two Li and two equivalent Al atoms to form corner-sharing OLi2Al2 tetrahedra. In the second O site, O is bonded to three Li and one Fe atom to form corner-sharing OLi3Fe tetrahedra. In the third O site, O is bonded to three Li and one Fe atom to form corner-sharing OLi3Fe tetrahedra. In the fourth O site, O is bonded to two equivalent Li, one Fe, and one Al atom to form corner-sharing OLi2AlFe tetrahedra. In the fifth O site, O is bonded to two Li, one Fe, and one Al atom to form corner-sharing OLi2AlFe tetrahedra.},
doi = {10.17188/1300018},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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