U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3AlCoO4 by Materials Project
Abstract
Li3CoAlO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three 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 LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.02 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 LiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the third 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 six LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances rangingmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-771900
- 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; Li3AlCoO4; Al-Co-Li-O
- OSTI Identifier:
- 1300924
- DOI:
- https://doi.org/10.17188/1300924
Citation Formats
The Materials Project. Materials Data on Li3AlCoO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1300924.
The Materials Project. Materials Data on Li3AlCoO4 by Materials Project. United States. doi:https://doi.org/10.17188/1300924
The Materials Project. 2020.
"Materials Data on Li3AlCoO4 by Materials Project". United States. doi:https://doi.org/10.17188/1300924. https://www.osti.gov/servlets/purl/1300924. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1300924,
title = {Materials Data on Li3AlCoO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3CoAlO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three 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 LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.02 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 LiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the third 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 six LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.19 Å. Co2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.08 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with two LiO4 trigonal pyramids. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Co2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3AlCo trigonal bipyramids. In the second O2- site, O2- is bonded to three Li1+, one Co2+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3AlCo trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Co2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one Co2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3AlCo trigonal bipyramids.},
doi = {10.17188/1300924},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}