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Title: Materials Data on Na3CuO2 by Materials Project

Abstract

Na3CuO2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing NaO4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.57 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.47–2.54 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.58 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.81 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.81 Å. There are two 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 secondmore » O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom.« less

Publication Date:
Other Number(s):
mp-779502
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:
1306413
DOI:
10.17188/1306413

Citation Formats

The Materials Project. Materials Data on Na3CuO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306413.
The Materials Project. Materials Data on Na3CuO2 by Materials Project. United States. doi:10.17188/1306413.
The Materials Project. 2020. "Materials Data on Na3CuO2 by Materials Project". United States. doi:10.17188/1306413. https://www.osti.gov/servlets/purl/1306413. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1306413,
title = {Materials Data on Na3CuO2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3CuO2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing NaO4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.57 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.47–2.54 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.58 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.81 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.81 Å. There are two 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.},
doi = {10.17188/1306413},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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