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

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-28807

DOE Contract Number:  

AC02-05CH11231; EDCBEE

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)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Na7(Cu6S5)2; Cu-Na-S

OSTI Identifier:

1202860

DOI:

https://doi.org/10.17188/1202860