Materials Data on Li2Zr2O5 by Materials Project
Abstract
Li2Zr2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.13 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.56 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 1.95–2.46 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 1.99–2.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Zr4+ atom to form a mixture of distorted corner and edge-sharing OLi4Zr trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-772105
- 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; Li2Zr2O5; Li-O-Zr
- OSTI Identifier:
- 1301057
- DOI:
- https://doi.org/10.17188/1301057
Citation Formats
The Materials Project. Materials Data on Li2Zr2O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301057.
The Materials Project. Materials Data on Li2Zr2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1301057
The Materials Project. 2020.
"Materials Data on Li2Zr2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1301057. https://www.osti.gov/servlets/purl/1301057. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1301057,
title = {Materials Data on Li2Zr2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Zr2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.13 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.56 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 1.95–2.46 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 1.99–2.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Zr4+ atom to form a mixture of distorted corner and edge-sharing OLi4Zr trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the fifth O2- site, O2- is bonded to four Li1+ and one Zr4+ atom to form a mixture of corner and edge-sharing OLi4Zr trigonal bipyramids.},
doi = {10.17188/1301057},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}