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Title: Materials Data on Na6CuO4 by Materials Project

Abstract

Na6CuO4 is alpha Pu-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.66 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.75 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.80 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent CuO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, and an edgeedge with one CuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.56 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.83 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms tomore » form distorted NaO4 trigonal pyramids that share corners with two equivalent CuO4 tetrahedra, corners with six NaO4 trigonal pyramids, and an edgeedge with one CuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.52 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four NaO4 trigonal pyramids and edges with two NaO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 8-coordinate geometry to seven Na1+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to seven Na1+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 8-coordinate geometry to seven Na1+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to six Na1+ and one Cu2+ atom.« less

Publication Date:
Other Number(s):
mp-778925
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; Na6CuO4; Cu-Na-O
OSTI Identifier:
1305980
DOI:
10.17188/1305980

Citation Formats

The Materials Project. Materials Data on Na6CuO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305980.
The Materials Project. Materials Data on Na6CuO4 by Materials Project. United States. doi:10.17188/1305980.
The Materials Project. 2020. "Materials Data on Na6CuO4 by Materials Project". United States. doi:10.17188/1305980. https://www.osti.gov/servlets/purl/1305980. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305980,
title = {Materials Data on Na6CuO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na6CuO4 is alpha Pu-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.66 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.75 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.80 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent CuO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, and an edgeedge with one CuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.56 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.83 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent CuO4 tetrahedra, corners with six NaO4 trigonal pyramids, and an edgeedge with one CuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.52 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four NaO4 trigonal pyramids and edges with two NaO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 8-coordinate geometry to seven Na1+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to seven Na1+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 8-coordinate geometry to seven Na1+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to six Na1+ and one Cu2+ atom.},
doi = {10.17188/1305980},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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