Title: Materials Data on Li7(Cu6S5)2 by Materials Project

Abstract

Li7(Cu6S5)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are four shorter (2.74 Å) and two longer (2.78 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Li–S bond distances ranging from 2.56–3.02 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of Li–S bond distances ranging from 2.52–3.11 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Li–S bond distances ranging from 2.45–3.02 Å. In the fifth Li1+ site, Li1+more » is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Li–S bond distances ranging from 2.62–3.00 Å. In the sixth Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Li–S bond distances ranging from 2.54–2.86 Å. In the seventh Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Li–S bond distances ranging from 2.45–2.88 Å. In the eighth Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are four shorter (2.76 Å) and two longer (2.84 Å) Li–S bond lengths. There are twelve inequivalent Cu+1.08+ sites. In the first Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.22 Å) and one longer (2.32 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 one shorter (2.28 Å) and two longer (2.38 Å) Cu–S bond lengths. In the third Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.30 Å) Cu–S bond lengths. In the fourth Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal non-coplanar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.86 Å. In the fifth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.30 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 two shorter (2.28 Å) and one longer (2.29 Å) Cu–S bond lengths. In the seventh Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.30 Å) and one longer (2.31 Å) Cu–S bond lengths. In the eighth 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 (2.34 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 (2.30 Å) Cu–S bond lengths. In the tenth Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.38 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 one shorter (2.27 Å) and two longer (2.31 Å) Cu–S bond lengths. In the twelfth Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.24 Å) and two longer (2.41 Å) Cu–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and four Cu+1.08+ atoms. In the second S2- site, S2- is bonded in a 9-coordinate geometry to three Li1+ and six Cu+1.08+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to five Li1+ and three Cu+1.08+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to five Li1+ and three Cu+1.08+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and three Cu+1.08+ atoms. In the sixth S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Cu+1.08+ atoms. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Cu+1.08+ atoms. In the eighth S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Cu+1.08+ atoms. In the ninth S2- site, S2- is bonded in a 9-coordinate geometry to three Li1+ and six Cu+1.08+ atoms. In the tenth S2- site, S2- is bonded in a 8-coordinate geometry to five Li1+ and three Cu+1.08+ atoms.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-766483

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; Li7(Cu6S5)2; Cu-Li-S

OSTI Identifier:

1296891

DOI:

https://doi.org/10.17188/1296891