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Title: Materials Data on LiAl5O8 by Materials Project

Abstract

LiAl5O8 is Spinel-like structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent AlO6 octahedra. All Li–O bond lengths are 2.06 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is three shorter (1.80 Å) and one longer (1.84 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and threemore » Al3+ atoms.« less

Publication Date:
Other Number(s):
mp-530399
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; LiAl5O8; Al-Li-O
OSTI Identifier:
1263228
DOI:
https://doi.org/10.17188/1263228

Citation Formats

The Materials Project. Materials Data on LiAl5O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263228.
The Materials Project. Materials Data on LiAl5O8 by Materials Project. United States. doi:https://doi.org/10.17188/1263228
The Materials Project. 2020. "Materials Data on LiAl5O8 by Materials Project". United States. doi:https://doi.org/10.17188/1263228. https://www.osti.gov/servlets/purl/1263228. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1263228,
title = {Materials Data on LiAl5O8 by Materials Project},
author = {The Materials Project},
abstractNote = {LiAl5O8 is Spinel-like structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent AlO6 octahedra. All Li–O bond lengths are 2.06 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is three shorter (1.80 Å) and one longer (1.84 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Al3+ atoms.},
doi = {10.17188/1263228},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}