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Title: Materials Data on Ba(WO3)6 by Materials Project

Abstract

Ba(WO3)6 crystallizes in the trigonal P31m space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 3.04 Å. There are two inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent W+5.67+ atoms.

Publication Date:
Other Number(s):
mp-765995
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; Ba(WO3)6; Ba-O-W
OSTI Identifier:
1296481
DOI:
10.17188/1296481

Citation Formats

The Materials Project. Materials Data on Ba(WO3)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296481.
The Materials Project. Materials Data on Ba(WO3)6 by Materials Project. United States. doi:10.17188/1296481.
The Materials Project. 2020. "Materials Data on Ba(WO3)6 by Materials Project". United States. doi:10.17188/1296481. https://www.osti.gov/servlets/purl/1296481. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1296481,
title = {Materials Data on Ba(WO3)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(WO3)6 crystallizes in the trigonal P31m space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 3.04 Å. There are two inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent W+5.67+ atoms.},
doi = {10.17188/1296481},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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