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Title: 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.

Authors:
Publication Date:
Other Number(s):
mp-553912
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; NaZr2(AsO4)3; As-Na-O-Zr
OSTI Identifier:
1267633
DOI:
https://doi.org/10.17188/1267633

Citation Formats

The Materials Project. Materials Data on NaZr2(AsO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267633.
The Materials Project. Materials Data on NaZr2(AsO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1267633
The Materials Project. 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},
author = {The 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}
}