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Title: Materials Data on Na2(WO3)3 by Materials Project

Abstract

Na2(WO3)3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with nine equivalent NaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.78 Å. There are two inequivalent W+5.33+ sites. In the first W+5.33+ site, W+5.33+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with six equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All W–O bond lengths are 1.95 Å. In the second W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.95 Å) and three longer (2.00 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and two W+5.33+ atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the second O2- site, O2-more » is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.33+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1221401
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; Na2(WO3)3; Na-O-W
OSTI Identifier:
1680877
DOI:
https://doi.org/10.17188/1680877

Citation Formats

The Materials Project. Materials Data on Na2(WO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680877.
The Materials Project. Materials Data on Na2(WO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1680877
The Materials Project. 2020. "Materials Data on Na2(WO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1680877. https://www.osti.gov/servlets/purl/1680877. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1680877,
title = {Materials Data on Na2(WO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2(WO3)3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with nine equivalent NaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.78 Å. There are two inequivalent W+5.33+ sites. In the first W+5.33+ site, W+5.33+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with six equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All W–O bond lengths are 1.95 Å. In the second W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.95 Å) and three longer (2.00 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and two W+5.33+ atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.33+ atoms.},
doi = {10.17188/1680877},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}