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Title: Materials Data on KNa3WO5 by Materials Project

Abstract

KNa3WO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.01 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one WO5 trigonal bipyramid, corners with five NaO5 trigonal bipyramids, edges with two equivalent WO5 trigonal bipyramids, and edges with four NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with two equivalent NaO5 trigonal bipyramids, corners with five equivalent WO5 trigonal bipyramids, and edges with four equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.69 Å. W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with seven NaO5 trigonal bipyramids and edges with four equivalent NaO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.86–1.94 Å. There are four inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one W6+ atom. In the second O2- site, O2- is bonded to four Na1+ and one W6+ atom to form a mixture of distorted edge and corner-sharing ONa4W trigonal bipyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Na1+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Na1+, and one W6+ atom.« less

Publication Date:
Other Number(s):
mp-566869
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; KNa3WO5; K-Na-O-W
OSTI Identifier:
1273588
DOI:
10.17188/1273588

Citation Formats

The Materials Project. Materials Data on KNa3WO5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1273588.
The Materials Project. Materials Data on KNa3WO5 by Materials Project. United States. doi:10.17188/1273588.
The Materials Project. 2017. "Materials Data on KNa3WO5 by Materials Project". United States. doi:10.17188/1273588. https://www.osti.gov/servlets/purl/1273588. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1273588,
title = {Materials Data on KNa3WO5 by Materials Project},
author = {The Materials Project},
abstractNote = {KNa3WO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.01 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one WO5 trigonal bipyramid, corners with five NaO5 trigonal bipyramids, edges with two equivalent WO5 trigonal bipyramids, and edges with four NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with two equivalent NaO5 trigonal bipyramids, corners with five equivalent WO5 trigonal bipyramids, and edges with four equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.69 Å. W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with seven NaO5 trigonal bipyramids and edges with four equivalent NaO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.86–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one W6+ atom. In the second O2- site, O2- is bonded to four Na1+ and one W6+ atom to form a mixture of distorted edge and corner-sharing ONa4W trigonal bipyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Na1+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Na1+, and one W6+ atom.},
doi = {10.17188/1273588},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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