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

Abstract

Rb(WO3)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.34–3.38 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.35–3.38 Å. There are six inequivalent W+5.67+ sites. In the first 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 edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.94 Å) and four longer (1.95 Å) W–O bond length. 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 edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spreadmore » of W–O bond distances ranging from 1.93–1.95 Å. In the third 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 edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.95–2.00 Å. In the fourth 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 edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.94 Å) and four longer (1.95 Å) W–O bond length. In the fifth 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 edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.92 Å) and four longer (1.96 Å) W–O bond length. In the sixth 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 edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.90–1.97 Å. There are twelve 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 linear geometry to two W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms.« less

Publication Date:
Other Number(s):
mp-19617
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; Rb(WO3)3; O-Rb-W
OSTI Identifier:
1194834
DOI:
https://doi.org/10.17188/1194834

Citation Formats

The Materials Project. Materials Data on Rb(WO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194834.
The Materials Project. Materials Data on Rb(WO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1194834
The Materials Project. 2020. "Materials Data on Rb(WO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1194834. https://www.osti.gov/servlets/purl/1194834. Pub date:Fri Apr 24 00:00:00 EDT 2020
@article{osti_1194834,
title = {Materials Data on Rb(WO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb(WO3)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.34–3.38 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.35–3.38 Å. There are six inequivalent W+5.67+ sites. In the first 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 edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.94 Å) and four longer (1.95 Å) W–O bond length. 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 edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.93–1.95 Å. In the third 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 edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.95–2.00 Å. In the fourth 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 edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.94 Å) and four longer (1.95 Å) W–O bond length. In the fifth 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 edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.92 Å) and four longer (1.96 Å) W–O bond length. In the sixth 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 edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.90–1.97 Å. There are twelve 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 linear geometry to two W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms.},
doi = {10.17188/1194834},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}