U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaZrNb(PO4)3 by Materials Project
Abstract
NaZrNb(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.51 Å) and three longer (2.59 Å) Na–O bond lengths. Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.12 Å) Zr–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.10 Å) Nb–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr3+, and one P5+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1220811
- 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; NaZrNb(PO4)3; Na-Nb-O-P-Zr
- OSTI Identifier:
- 1752705
- DOI:
- https://doi.org/10.17188/1752705
Citation Formats
The Materials Project. Materials Data on NaZrNb(PO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1752705.
The Materials Project. Materials Data on NaZrNb(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1752705
The Materials Project. 2020.
"Materials Data on NaZrNb(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1752705. https://www.osti.gov/servlets/purl/1752705. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1752705,
title = {Materials Data on NaZrNb(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaZrNb(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.51 Å) and three longer (2.59 Å) Na–O bond lengths. Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.12 Å) Zr–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.10 Å) Nb–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom.},
doi = {10.17188/1752705},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}