U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiZr2(AsO4)3 by Materials Project
Abstract
LiZr2(AsO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.37 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.15 Å) Zr–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–46°. All As–O bond lengths are 1.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one As5+ atom.
- Publication Date:
- Other Number(s):
- mp-1195770
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-Li-O-Zr; LiZr2(AsO4)3; crystal structure
- OSTI Identifier:
- 1719878
- DOI:
- https://doi.org/10.17188/1719878
Citation Formats
Materials Data on LiZr2(AsO4)3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1719878.
Materials Data on LiZr2(AsO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1719878
2019.
"Materials Data on LiZr2(AsO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1719878. https://www.osti.gov/servlets/purl/1719878. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1719878,
title = {Materials Data on LiZr2(AsO4)3 by Materials Project},
abstractNote = {LiZr2(AsO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.37 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.15 Å) Zr–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–46°. All As–O bond lengths are 1.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one As5+ atom.},
doi = {10.17188/1719878},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}