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

Abstract

Na(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 six equivalent NaO12 cuboctahedra and faces with eight WO6 octahedra. There are six shorter (2.74 Å) and six longer (2.75 Å) Na–O bond lengths. There are two inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All W–O bond lengths are 1.95 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.93 Å) and three longer (1.96 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.67+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ andmore » two equivalent W+5.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1221403
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; Na(WO3)3; Na-O-W
OSTI Identifier:
1724933
DOI:
https://doi.org/10.17188/1724933

Citation Formats

The Materials Project. Materials Data on Na(WO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724933.
The Materials Project. Materials Data on Na(WO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1724933
The Materials Project. 2020. "Materials Data on Na(WO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1724933. https://www.osti.gov/servlets/purl/1724933. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1724933,
title = {Materials Data on Na(WO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na(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 six equivalent NaO12 cuboctahedra and faces with eight WO6 octahedra. There are six shorter (2.74 Å) and six longer (2.75 Å) Na–O bond lengths. There are two inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All W–O bond lengths are 1.95 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.93 Å) and three longer (1.96 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.67+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.67+ atoms.},
doi = {10.17188/1724933},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}