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Title: Materials Data on Na5CuO4 by Materials Project

Abstract

Na5CuO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five 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 2.26–2.67 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.45 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with five NaO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.51 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with five NaO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.42 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.99more » Å. Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four NaO4 tetrahedra and edges with two NaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to six Na1+ and one Cu3+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 52–73°. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu3+ atom. In the fourth O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 52–71°.« less

Publication Date:
Other Number(s):
mp-779650
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; Na5CuO4; Cu-Na-O
OSTI Identifier:
1306449
DOI:
10.17188/1306449

Citation Formats

The Materials Project. Materials Data on Na5CuO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306449.
The Materials Project. Materials Data on Na5CuO4 by Materials Project. United States. doi:10.17188/1306449.
The Materials Project. 2020. "Materials Data on Na5CuO4 by Materials Project". United States. doi:10.17188/1306449. https://www.osti.gov/servlets/purl/1306449. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1306449,
title = {Materials Data on Na5CuO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5CuO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five 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 2.26–2.67 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.45 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with five NaO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.51 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with five NaO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.42 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.99 Å. Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four NaO4 tetrahedra and edges with two NaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to six Na1+ and one Cu3+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 52–73°. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu3+ atom. In the fourth O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 52–71°.},
doi = {10.17188/1306449},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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