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Title: Materials Data on Rb5(WO3)18 by Materials Project

Abstract

Rb5(WO3)18 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are ten 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 RbO12 cuboctahedra. All Rb–O bond lengths are 3.35 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with twelve WO6 octahedra and a faceface with one RbO12 cuboctahedra. There are six shorter (3.24 Å) and six longer (3.49 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two RbO12 cuboctahedra. There are six shorter (3.35 Å) and six longer (3.36 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two RbO12 cuboctahedra. All Rb–O bond lengths are 3.36 Å. In the fifth Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6more » octahedra and faces with two RbO12 cuboctahedra. There are six shorter (3.34 Å) and six longer (3.37 Å) Rb–O bond lengths. In the sixth Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two RbO12 cuboctahedra. There are six shorter (3.35 Å) and six longer (3.36 Å) Rb–O bond lengths. In the seventh Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two RbO12 cuboctahedra. All Rb–O bond lengths are 3.36 Å. In the eighth Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two RbO12 cuboctahedra. There are six shorter (3.35 Å) and six longer (3.36 Å) Rb–O bond lengths. In the ninth Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with twelve WO6 octahedra and a faceface with one RbO12 cuboctahedra. There are six shorter (3.24 Å) and six longer (3.49 Å) Rb–O bond lengths. In the tenth Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra. All Rb–O bond lengths are 3.37 Å. There are twelve inequivalent W+5.72+ sites. In the first W+5.72+ site, W+5.72+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of W–O bond distances ranging from 1.93–1.95 Å. In the second W+5.72+ site, W+5.72+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.93–1.95 Å. In the third W+5.72+ site, W+5.72+ 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 1.92–1.96 Å. In the fourth W+5.72+ site, W+5.72+ 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 one shorter (1.91 Å) and five longer (1.95 Å) W–O bond length. In the fifth W+5.72+ site, W+5.72+ 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 1.92–1.96 Å. In the sixth W+5.72+ site, W+5.72+ 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 1.91–1.95 Å. In the seventh W+5.72+ site, W+5.72+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of W–O bond distances ranging from 1.93–1.95 Å. In the eighth W+5.72+ site, W+5.72+ 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 1.94–1.97 Å. In the ninth W+5.72+ site, W+5.72+ 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 1.92–1.95 Å. In the tenth W+5.72+ site, W+5.72+ 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 1.92–1.95 Å. In the eleventh W+5.72+ site, W+5.72+ 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 1.94–1.96 Å. In the twelfth W+5.72+ site, W+5.72+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.93–1.95 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent W+5.72+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent W+5.72+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent W+5.72+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent W+5.72+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-705830
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; Rb5(WO3)18; O-Rb-W
OSTI Identifier:
1286074
DOI:
10.17188/1286074

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Rb5(WO3)18 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1286074.
Persson, Kristin, & Project, Materials. Materials Data on Rb5(WO3)18 by Materials Project. United States. doi:10.17188/1286074.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on Rb5(WO3)18 by Materials Project". United States. doi:10.17188/1286074. https://www.osti.gov/servlets/purl/1286074. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1286074,
title = {Materials Data on Rb5(WO3)18 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Rb5(WO3)18 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are ten 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 RbO12 cuboctahedra. All Rb–O bond lengths are 3.35 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with twelve WO6 octahedra and a faceface with one RbO12 cuboctahedra. There are six shorter (3.24 Å) and six longer (3.49 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two RbO12 cuboctahedra. There are six shorter (3.35 Å) and six longer (3.36 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two RbO12 cuboctahedra. All Rb–O bond lengths are 3.36 Å. In the fifth Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two RbO12 cuboctahedra. There are six shorter (3.34 Å) and six longer (3.37 Å) Rb–O bond lengths. In the sixth Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two RbO12 cuboctahedra. There are six shorter (3.35 Å) and six longer (3.36 Å) Rb–O bond lengths. In the seventh Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two RbO12 cuboctahedra. All Rb–O bond lengths are 3.36 Å. In the eighth Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two RbO12 cuboctahedra. There are six shorter (3.35 Å) and six longer (3.36 Å) Rb–O bond lengths. In the ninth Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with twelve WO6 octahedra and a faceface with one RbO12 cuboctahedra. There are six shorter (3.24 Å) and six longer (3.49 Å) Rb–O bond lengths. In the tenth Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra. All Rb–O bond lengths are 3.37 Å. There are twelve inequivalent W+5.72+ sites. In the first W+5.72+ site, W+5.72+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of W–O bond distances ranging from 1.93–1.95 Å. In the second W+5.72+ site, W+5.72+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.93–1.95 Å. In the third W+5.72+ site, W+5.72+ 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 1.92–1.96 Å. In the fourth W+5.72+ site, W+5.72+ 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 one shorter (1.91 Å) and five longer (1.95 Å) W–O bond length. In the fifth W+5.72+ site, W+5.72+ 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 1.92–1.96 Å. In the sixth W+5.72+ site, W+5.72+ 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 1.91–1.95 Å. In the seventh W+5.72+ site, W+5.72+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of W–O bond distances ranging from 1.93–1.95 Å. In the eighth W+5.72+ site, W+5.72+ 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 1.94–1.97 Å. In the ninth W+5.72+ site, W+5.72+ 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 1.92–1.95 Å. In the tenth W+5.72+ site, W+5.72+ 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 1.92–1.95 Å. In the eleventh W+5.72+ site, W+5.72+ 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 1.94–1.96 Å. In the twelfth W+5.72+ site, W+5.72+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.93–1.95 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent W+5.72+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent W+5.72+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent W+5.72+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent W+5.72+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms.},
doi = {10.17188/1286074},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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