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Title: Materials Data on Na6CuO4 by Materials Project

Abstract

Na6CuO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with four NaO4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.41 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra, corners with eight equivalent NaO4 tetrahedra, and edges with six NaO4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.36 Å) Na–O bond lengths. Cu2+ is bonded to four equivalent O2- atoms to form distorted CuO4 tetrahedra that share corners with sixteen NaO4 tetrahedra and edges with four equivalent NaO4 tetrahedra. All Cu–O bond lengths are 2.07 Å. O2- is bonded to six Na1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing ONa6Cu pentagonal bipyramids.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1289595
Report Number(s):
mp-754835
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Na6CuO4; Cu-Na-O

Citation Formats

The Materials Project. Materials Data on Na6CuO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289595.
The Materials Project. Materials Data on Na6CuO4 by Materials Project. United States. https://doi.org/10.17188/1289595
The Materials Project. 2020. "Materials Data on Na6CuO4 by Materials Project". United States. https://doi.org/10.17188/1289595. https://www.osti.gov/servlets/purl/1289595.
@article{osti_1289595,
title = {Materials Data on Na6CuO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na6CuO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with four NaO4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.41 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra, corners with eight equivalent NaO4 tetrahedra, and edges with six NaO4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.36 Å) Na–O bond lengths. Cu2+ is bonded to four equivalent O2- atoms to form distorted CuO4 tetrahedra that share corners with sixteen NaO4 tetrahedra and edges with four equivalent NaO4 tetrahedra. All Cu–O bond lengths are 2.07 Å. O2- is bonded to six Na1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing ONa6Cu pentagonal bipyramids.},
doi = {10.17188/1289595},
url = {https://www.osti.gov/biblio/1289595}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}