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Title: Materials Data on Li2AlFeO4 by Materials Project

Abstract

Li2FeAlO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.08 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are two shorter (1.96 Å) and two longer (2.08 Å) Li–O bond lengths. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.89 Å) and two longer (1.92 Å) Fe–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalentmore » FeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlFe tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlFe tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-770411
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2AlFeO4; Al-Fe-Li-O
OSTI Identifier:
1299767
DOI:
https://doi.org/10.17188/1299767

Citation Formats

The Materials Project. Materials Data on Li2AlFeO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1299767.
The Materials Project. Materials Data on Li2AlFeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1299767
The Materials Project. 2017. "Materials Data on Li2AlFeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1299767. https://www.osti.gov/servlets/purl/1299767. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1299767,
title = {Materials Data on Li2AlFeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2FeAlO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.08 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are two shorter (1.96 Å) and two longer (2.08 Å) Li–O bond lengths. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.89 Å) and two longer (1.92 Å) Fe–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlFe tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlFe tetrahedra.},
doi = {10.17188/1299767},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 21 00:00:00 EDT 2017},
month = {Fri Jul 21 00:00:00 EDT 2017}
}