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Title: Materials Data on Na7Cu7O13 by Materials Project

Abstract

Na7Cu7O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two NaO5 trigonal bipyramids and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.40 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are amore » spread of Na–O bond distances ranging from 2.38–2.46 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.41 Å. In the sixth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.42 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.37–2.44 Å. There are seven inequivalent Cu+2.71+ sites. In the first Cu+2.71+ site, Cu+2.71+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.92 Å. In the second Cu+2.71+ site, Cu+2.71+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.80–1.93 Å. In the third Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.84 Å) and three longer (1.87 Å) Cu–O bond length. In the fourth Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.87 Å. In the fifth Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. In the sixth Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.87 Å. In the seventh Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.87 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the second O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the third O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the fourth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the fifth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the sixth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the seventh O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the eighth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the ninth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the tenth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the eleventh O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the twelfth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the thirteenth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-757403
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; Na7Cu7O13; Cu-Na-O
OSTI Identifier:
1290800
DOI:
10.17188/1290800

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na7Cu7O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290800.
Persson, Kristin, & Project, Materials. Materials Data on Na7Cu7O13 by Materials Project. United States. doi:10.17188/1290800.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na7Cu7O13 by Materials Project". United States. doi:10.17188/1290800. https://www.osti.gov/servlets/purl/1290800. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290800,
title = {Materials Data on Na7Cu7O13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na7Cu7O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two NaO5 trigonal bipyramids and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.40 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.46 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.41 Å. In the sixth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.42 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.37–2.44 Å. There are seven inequivalent Cu+2.71+ sites. In the first Cu+2.71+ site, Cu+2.71+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.92 Å. In the second Cu+2.71+ site, Cu+2.71+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.80–1.93 Å. In the third Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.84 Å) and three longer (1.87 Å) Cu–O bond length. In the fourth Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.87 Å. In the fifth Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. In the sixth Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.87 Å. In the seventh Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.87 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the second O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the third O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the fourth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the fifth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the sixth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the seventh O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the eighth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the ninth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the tenth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the eleventh O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the twelfth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the thirteenth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids.},
doi = {10.17188/1290800},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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