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Title: Materials Data on Na5CuSO2 by Materials Project

Abstract

Na5CuSO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a linear geometry to four equivalent S2- and two equivalent O2- atoms. All Na–S bond lengths are 3.24 Å. Both Na–O bond lengths are 2.29 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two equivalent S2- and two equivalent O2- atoms. Both Na–S bond lengths are 3.02 Å. Both Na–O bond lengths are 2.31 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. S2- is bonded to twelve Na1+ atoms to form SNa12 cuboctahedra that share corners with four equivalent SNa12 cuboctahedra, faces with four equivalent SNa12 cuboctahedra, and faces with eight equivalent ONa5Cu octahedra. O2- is bonded to five Na1+ and one Cu1+ atom to form ONa5Cu octahedra that share corners with six equivalent ONa5Cu octahedra and faces with four equivalent SNa12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°.

Publication Date:
Other Number(s):
mp-11147
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; Na5CuSO2; Cu-Na-O-S
OSTI Identifier:
1187594
DOI:
10.17188/1187594

Citation Formats

The Materials Project. Materials Data on Na5CuSO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187594.
The Materials Project. Materials Data on Na5CuSO2 by Materials Project. United States. doi:10.17188/1187594.
The Materials Project. 2020. "Materials Data on Na5CuSO2 by Materials Project". United States. doi:10.17188/1187594. https://www.osti.gov/servlets/purl/1187594. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1187594,
title = {Materials Data on Na5CuSO2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5CuSO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a linear geometry to four equivalent S2- and two equivalent O2- atoms. All Na–S bond lengths are 3.24 Å. Both Na–O bond lengths are 2.29 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two equivalent S2- and two equivalent O2- atoms. Both Na–S bond lengths are 3.02 Å. Both Na–O bond lengths are 2.31 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. S2- is bonded to twelve Na1+ atoms to form SNa12 cuboctahedra that share corners with four equivalent SNa12 cuboctahedra, faces with four equivalent SNa12 cuboctahedra, and faces with eight equivalent ONa5Cu octahedra. O2- is bonded to five Na1+ and one Cu1+ atom to form ONa5Cu octahedra that share corners with six equivalent ONa5Cu octahedra and faces with four equivalent SNa12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°.},
doi = {10.17188/1187594},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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