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

Abstract

K(WO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.23–3.48 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.22–3.48 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 KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–32°. There are a spread of W–O bond distances ranging from 1.93–2.00 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 edges with four KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–33°. There are a spreadmore » of W–O bond distances ranging from 1.90–1.97 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 KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–32°. There are a spread of W–O bond distances ranging from 1.92–1.96 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 KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–33°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. 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 KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–33°. There are a spread of W–O bond distances ranging from 1.94–2.01 Å. 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 KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of W–O bond distances ranging from 1.90–1.97 Å. There are eighteen 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 bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and 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 bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms.« less

Publication Date:
Other Number(s):
mp-1178157
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; K(WO3)3; K-O-W
OSTI Identifier:
1665025
DOI:
https://doi.org/10.17188/1665025

Citation Formats

The Materials Project. Materials Data on K(WO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1665025.
The Materials Project. Materials Data on K(WO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1665025
The Materials Project. 2020. "Materials Data on K(WO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1665025. https://www.osti.gov/servlets/purl/1665025. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1665025,
title = {Materials Data on K(WO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K(WO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.23–3.48 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.22–3.48 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 KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–32°. There are a spread of W–O bond distances ranging from 1.93–2.00 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 edges with four KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–33°. There are a spread of W–O bond distances ranging from 1.90–1.97 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 KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–32°. There are a spread of W–O bond distances ranging from 1.92–1.96 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 KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–33°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. 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 KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–33°. There are a spread of W–O bond distances ranging from 1.94–2.01 Å. 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 KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of W–O bond distances ranging from 1.90–1.97 Å. There are eighteen 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 bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and 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 bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms.},
doi = {10.17188/1665025},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}