U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na2Zr2O5 by Materials Project
Abstract
Na2Zr2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.57 Å. In the second Na1+ site, Na1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.86 Å. Zr4+ is bonded to five O2- atoms to form distorted corner-sharing ZrO5 square pyramids. There are one shorter (2.03 Å) and four longer (2.07 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Zr2 octahedra. The corner-sharing octahedral tilt angles are 0°.
- Publication Date:
- Other Number(s):
- mp-1186029
- 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; Na-O-Zr; Na2Zr2O5; crystal structure
- OSTI Identifier:
- 1719646
- DOI:
- https://doi.org/10.17188/1719646
Citation Formats
Materials Data on Na2Zr2O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1719646.
Materials Data on Na2Zr2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1719646
2020.
"Materials Data on Na2Zr2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1719646. https://www.osti.gov/servlets/purl/1719646. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1719646,
title = {Materials Data on Na2Zr2O5 by Materials Project},
abstractNote = {Na2Zr2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.57 Å. In the second Na1+ site, Na1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.86 Å. Zr4+ is bonded to five O2- atoms to form distorted corner-sharing ZrO5 square pyramids. There are one shorter (2.03 Å) and four longer (2.07 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Zr2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1719646},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}