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

Abstract

K(WO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra and faces with two equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.23–3.46 Å. W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with four equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–32°. There is four shorter (1.94 Å) and two longer (1.96 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two equivalent W+5.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent W+5.67+ atoms.

Publication Date:
Other Number(s):
mp-775277
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:
1302985
DOI:
https://doi.org/10.17188/1302985

Citation Formats

The Materials Project. Materials Data on K(WO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302985.
The Materials Project. Materials Data on K(WO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1302985
The Materials Project. 2020. "Materials Data on K(WO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1302985. https://www.osti.gov/servlets/purl/1302985. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1302985,
title = {Materials Data on K(WO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K(WO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra and faces with two equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.23–3.46 Å. W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with four equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–32°. There is four shorter (1.94 Å) and two longer (1.96 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two equivalent W+5.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent W+5.67+ atoms.},
doi = {10.17188/1302985},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}