U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaLaZr2O6 by Materials Project
Abstract
NaLaZr2O6 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are one shorter (2.40 Å) and four longer (2.64 Å) Na–O bond lengths. La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.37 Å) and four longer (2.46 Å) La–O bond lengths. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Zr–O bond distances ranging from 2.10–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Zr4+ atoms.
- Publication Date:
- Other Number(s):
- mp-1220787
- 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; La-Na-O-Zr; NaLaZr2O6; crystal structure
- OSTI Identifier:
- 1699114
- DOI:
- https://doi.org/10.17188/1699114
Citation Formats
Materials Data on NaLaZr2O6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699114.
Materials Data on NaLaZr2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1699114
2020.
"Materials Data on NaLaZr2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1699114. https://www.osti.gov/servlets/purl/1699114. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1699114,
title = {Materials Data on NaLaZr2O6 by Materials Project},
abstractNote = {NaLaZr2O6 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are one shorter (2.40 Å) and four longer (2.64 Å) Na–O bond lengths. La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.37 Å) and four longer (2.46 Å) La–O bond lengths. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Zr–O bond distances ranging from 2.10–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Zr4+ atoms.},
doi = {10.17188/1699114},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}