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Title: Materials Data on Na3(WO3)4 by Materials Project

Abstract

Na3(WO3)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.66–2.88 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.69–2.90 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.67–2.87 Å. W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–10°. There is four shorter (1.97 Å) and twomore » longer (1.98 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two equivalent W+5.25+ atoms to form a mixture of distorted edge and corner-sharing ONa3W2 square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent W+5.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent W+5.25+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-38257
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; Na3(WO3)4; Na-O-W
OSTI Identifier:
1207494
DOI:
10.17188/1207494

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na3(WO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207494.
Persson, Kristin, & Project, Materials. Materials Data on Na3(WO3)4 by Materials Project. United States. doi:10.17188/1207494.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na3(WO3)4 by Materials Project". United States. doi:10.17188/1207494. https://www.osti.gov/servlets/purl/1207494. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1207494,
title = {Materials Data on Na3(WO3)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na3(WO3)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.66–2.88 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.69–2.90 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.67–2.87 Å. W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–10°. There is four shorter (1.97 Å) and two longer (1.98 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two equivalent W+5.25+ atoms to form a mixture of distorted edge and corner-sharing ONa3W2 square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent W+5.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent W+5.25+ atoms.},
doi = {10.17188/1207494},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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