U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiIO3 by Materials Project
Abstract
LiIO3 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.10 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.69 Å. In the third Li1+ site, Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one I5+ atom. The O–I bond length is 1.82 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-555562
- 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; LiIO3; I-Li-O
- OSTI Identifier:
- 1268876
- DOI:
- https://doi.org/10.17188/1268876
Citation Formats
The Materials Project. Materials Data on LiIO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268876.
The Materials Project. Materials Data on LiIO3 by Materials Project. United States. doi:https://doi.org/10.17188/1268876
The Materials Project. 2020.
"Materials Data on LiIO3 by Materials Project". United States. doi:https://doi.org/10.17188/1268876. https://www.osti.gov/servlets/purl/1268876. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268876,
title = {Materials Data on LiIO3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiIO3 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.10 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.69 Å. In the third Li1+ site, Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one I5+ atom. The O–I bond length is 1.82 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.},
doi = {10.17188/1268876},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}