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Title: Materials Data on KNbWO6 by Materials Project

Abstract

KNbWO6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.40 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Nb–O bond distances ranging from 1.95–2.09 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of W–O bond distances ranging from 1.89–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Nb5+, and one W6+ atom. In the fourth O2-more » site, O2- is bonded in a 3-coordinate geometry to one K1+, one Nb5+, and one W6+ atom.« less

Publication Date:
Other Number(s):
mp-1223396
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; KNbWO6; K-Nb-O-W
OSTI Identifier:
1684478
DOI:
https://doi.org/10.17188/1684478

Citation Formats

The Materials Project. Materials Data on KNbWO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684478.
The Materials Project. Materials Data on KNbWO6 by Materials Project. United States. doi:https://doi.org/10.17188/1684478
The Materials Project. 2020. "Materials Data on KNbWO6 by Materials Project". United States. doi:https://doi.org/10.17188/1684478. https://www.osti.gov/servlets/purl/1684478. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1684478,
title = {Materials Data on KNbWO6 by Materials Project},
author = {The Materials Project},
abstractNote = {KNbWO6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.40 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Nb–O bond distances ranging from 1.95–2.09 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of W–O bond distances ranging from 1.89–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Nb5+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Nb5+, and one W6+ atom.},
doi = {10.17188/1684478},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}