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Title: Materials Data on Na7(Cu6S5)2 by Materials Project

Abstract

Na7Cu12S10 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are four shorter (2.94 Å) and two longer (2.99 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Na–S bond distances ranging from 2.80–3.07 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Na–S bond distances ranging from 2.91–3.09 Å. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Na–S bond distances ranging from 2.89–3.09 Å. In the fifth Na1+ site, Na1+more » is bonded to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. All Na–S bond lengths are 2.94 Å. In the sixth Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Na–S bond distances ranging from 2.84–3.14 Å. In the seventh Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Na–S bond distances ranging from 2.79–3.07 Å. In the eighth Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Na–S bond distances ranging from 2.79–3.02 Å. There are twelve inequivalent Cu+1.08+ sites. In the first Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.44 Å) Cu–S bond lengths. In the second Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.35 Å) Cu–S bond lengths. In the third Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.40 Å) Cu–S bond lengths. In the fourth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.35 Å) Cu–S bond lengths. In the fifth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.33 Å) Cu–S bond lengths. In the sixth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.32 Å) Cu–S bond lengths. In the seventh Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) Cu–S bond lengths. In the eighth Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.42 Å) Cu–S bond lengths. In the ninth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.24 Å) and one longer (2.40 Å) Cu–S bond lengths. In the tenth Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.42 Å) Cu–S bond lengths. In the eleventh Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.30 Å) Cu–S bond lengths. In the twelfth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.32 Å) and two longer (2.33 Å) Cu–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to three Na1+ and six Cu+1.08+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.08+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.08+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.08+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.08+ atoms. In the sixth S2- site, S2- is bonded in a 9-coordinate geometry to three Na1+ and six Cu+1.08+ atoms. In the seventh S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.08+ atoms. In the eighth S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.08+ atoms. In the ninth S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.08+ atoms. In the tenth S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.08+ atoms.« less

Publication Date:
Other Number(s):
mp-28807
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; Na7(Cu6S5)2; Cu-Na-S
OSTI Identifier:
1202860
DOI:
10.17188/1202860

Citation Formats

The Materials Project. Materials Data on Na7(Cu6S5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202860.
The Materials Project. Materials Data on Na7(Cu6S5)2 by Materials Project. United States. doi:10.17188/1202860.
The Materials Project. 2020. "Materials Data on Na7(Cu6S5)2 by Materials Project". United States. doi:10.17188/1202860. https://www.osti.gov/servlets/purl/1202860. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1202860,
title = {Materials Data on Na7(Cu6S5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na7Cu12S10 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are four shorter (2.94 Å) and two longer (2.99 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Na–S bond distances ranging from 2.80–3.07 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Na–S bond distances ranging from 2.91–3.09 Å. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Na–S bond distances ranging from 2.89–3.09 Å. In the fifth Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. All Na–S bond lengths are 2.94 Å. In the sixth Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Na–S bond distances ranging from 2.84–3.14 Å. In the seventh Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Na–S bond distances ranging from 2.79–3.07 Å. In the eighth Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Na–S bond distances ranging from 2.79–3.02 Å. There are twelve inequivalent Cu+1.08+ sites. In the first Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.44 Å) Cu–S bond lengths. In the second Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.35 Å) Cu–S bond lengths. In the third Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.40 Å) Cu–S bond lengths. In the fourth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.35 Å) Cu–S bond lengths. In the fifth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.33 Å) Cu–S bond lengths. In the sixth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.32 Å) Cu–S bond lengths. In the seventh Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) Cu–S bond lengths. In the eighth Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.42 Å) Cu–S bond lengths. In the ninth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.24 Å) and one longer (2.40 Å) Cu–S bond lengths. In the tenth Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.42 Å) Cu–S bond lengths. In the eleventh Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.30 Å) Cu–S bond lengths. In the twelfth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.32 Å) and two longer (2.33 Å) Cu–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to three Na1+ and six Cu+1.08+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.08+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.08+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.08+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.08+ atoms. In the sixth S2- site, S2- is bonded in a 9-coordinate geometry to three Na1+ and six Cu+1.08+ atoms. In the seventh S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.08+ atoms. In the eighth S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.08+ atoms. In the ninth S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.08+ atoms. In the tenth S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.08+ atoms.},
doi = {10.17188/1202860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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