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Title: Materials Data on K3NaUC3O11 by Materials Project

Abstract

K3NaUC3O11 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.33 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent UO8 hexagonal bipyramids. There are two shorter (2.32 Å) and three longer (2.48 Å) Na–O bond lengths. U6+ is bonded to eight O2- atoms to form distorted UO8 hexagonal bipyramids that share corners with two equivalent NaO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.84–2.46 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one U6+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Na1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalentmore » K1+, one Na1+, and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one U6+, and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-557407
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; K3NaUC3O11; C-K-Na-O-U
OSTI Identifier:
1269828
DOI:
10.17188/1269828

Citation Formats

The Materials Project. Materials Data on K3NaUC3O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269828.
The Materials Project. Materials Data on K3NaUC3O11 by Materials Project. United States. doi:10.17188/1269828.
The Materials Project. 2020. "Materials Data on K3NaUC3O11 by Materials Project". United States. doi:10.17188/1269828. https://www.osti.gov/servlets/purl/1269828. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269828,
title = {Materials Data on K3NaUC3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {K3NaUC3O11 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.33 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent UO8 hexagonal bipyramids. There are two shorter (2.32 Å) and three longer (2.48 Å) Na–O bond lengths. U6+ is bonded to eight O2- atoms to form distorted UO8 hexagonal bipyramids that share corners with two equivalent NaO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.84–2.46 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one U6+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Na1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+, one Na1+, and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one U6+, and one C4+ atom.},
doi = {10.17188/1269828},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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