U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li5AlO4 by Materials Project
Abstract
Li5AlO4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge withmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-15960
- 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; Li5AlO4; Al-Li-O
- OSTI Identifier:
- 1191474
- DOI:
- https://doi.org/10.17188/1191474
Citation Formats
The Materials Project. Materials Data on Li5AlO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1191474.
The Materials Project. Materials Data on Li5AlO4 by Materials Project. United States. doi:https://doi.org/10.17188/1191474
The Materials Project. 2020.
"Materials Data on Li5AlO4 by Materials Project". United States. doi:https://doi.org/10.17188/1191474. https://www.osti.gov/servlets/purl/1191474. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1191474,
title = {Materials Data on Li5AlO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5AlO4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.78–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi5Al octahedra. The corner-sharing octahedra tilt angles range from 53–61°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Al3+ atom. In the third O2- site, O2- is bonded to five Li1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi5Al octahedra. The corner-sharing octahedra tilt angles range from 53–61°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Al3+ atom.},
doi = {10.17188/1191474},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}