U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaZr2(AsO4)3 by Materials Project
Abstract
NaZr2(AsO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.55 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.14 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 24–40°. 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 Na1+, one Zr4+, and one As5+ atom.
- Publication Date:
- Other Number(s):
- mp-553912
- 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-Na-O-Zr; NaZr2(AsO4)3; crystal structure
- OSTI Identifier:
- 1267633
- DOI:
- https://doi.org/10.17188/1267633
Citation Formats
Materials Data on NaZr2(AsO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267633.
Materials Data on NaZr2(AsO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1267633
2020.
"Materials Data on NaZr2(AsO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1267633. https://www.osti.gov/servlets/purl/1267633. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1267633,
title = {Materials Data on NaZr2(AsO4)3 by Materials Project},
abstractNote = {NaZr2(AsO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.55 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.14 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 24–40°. 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 Na1+, one Zr4+, and one As5+ atom.},
doi = {10.17188/1267633},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}