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Title: 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°.

Authors:
Publication Date:
Other Number(s):
mp-1186029
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; Na2Zr2O5; Na-O-Zr
OSTI Identifier:
1719646
DOI:
https://doi.org/10.17188/1719646

Citation Formats

The Materials Project. Materials Data on Na2Zr2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1719646.
The Materials Project. Materials Data on Na2Zr2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1719646
The Materials Project. 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 00:00:00 EDT 2020
@article{osti_1719646,
title = {Materials Data on Na2Zr2O5 by Materials Project},
author = {The 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}
}