skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on NaZr2(PO4)3 by Materials Project

Abstract

NaZr2(PO4)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 2.58 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.13 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-6475
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaZr2(PO4)3; Na-O-P-Zr
OSTI Identifier:
1280719
DOI:
10.17188/1280719

Citation Formats

The Materials Project. Materials Data on NaZr2(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280719.
The Materials Project. Materials Data on NaZr2(PO4)3 by Materials Project. United States. doi:10.17188/1280719.
The Materials Project. 2020. "Materials Data on NaZr2(PO4)3 by Materials Project". United States. doi:10.17188/1280719. https://www.osti.gov/servlets/purl/1280719. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1280719,
title = {Materials Data on NaZr2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaZr2(PO4)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 2.58 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.13 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.},
doi = {10.17188/1280719},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: