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Title: Materials Data on Na3CuO2 by Materials Project

Abstract

Na3CuO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.60 Å. In the second Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.51 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.52 Å. In the fourth 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 2.39–2.81 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.53 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances rangingmore » from 2.30–2.77 Å. In the seventh 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 2.22–2.68 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.89 Å. In the ninth 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 2.42–2.71 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.54 Å. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.59 Å. In the twelfth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.93 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.80 Å. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) Cu–O bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) Cu–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to seven Na1+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to six Na1+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded to five Na1+ and one Cu1+ atom to form distorted edge-sharing ONa5Cu octahedra. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded to five Na1+ and one Cu1+ atom to form distorted edge-sharing ONa5Cu octahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-778612
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; Na3CuO2; Cu-Na-O
OSTI Identifier:
1305650
DOI:
10.17188/1305650

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na3CuO2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1305650.
Persson, Kristin, & Project, Materials. Materials Data on Na3CuO2 by Materials Project. United States. doi:10.17188/1305650.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Na3CuO2 by Materials Project". United States. doi:10.17188/1305650. https://www.osti.gov/servlets/purl/1305650. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1305650,
title = {Materials Data on Na3CuO2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na3CuO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.60 Å. In the second Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.51 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.52 Å. In the fourth 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 2.39–2.81 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.53 Å. In the sixth 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 2.30–2.77 Å. In the seventh 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 2.22–2.68 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.89 Å. In the ninth 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 2.42–2.71 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.54 Å. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.59 Å. In the twelfth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.93 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.80 Å. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) Cu–O bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) Cu–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to seven Na1+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to six Na1+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded to five Na1+ and one Cu1+ atom to form distorted edge-sharing ONa5Cu octahedra. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded to five Na1+ and one Cu1+ atom to form distorted edge-sharing ONa5Cu octahedra.},
doi = {10.17188/1305650},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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