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

Abstract

Li7(SbS)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three Sb+1.50- and one S2- atom. There are two shorter (2.91 Å) and one longer (3.15 Å) Li–Sb bond lengths. The Li–S bond length is 2.40 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Sb+1.50- and two S2- atoms. The Li–Sb bond length is 2.82 Å. There are one shorter (2.36 Å) and one longer (2.45 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to one Sb+1.50- and three S2- atoms to form a mixture of distorted corner and edge-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 3.02 Å. There are a spread of Li–S bond distances ranging from 2.39–2.45 Å. In the fourth Li1+ site, Li1+ is bonded to one Sb+1.50- and three S2- atoms to form a mixture of distorted corner and edge-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 3.02 Å. There are a spread of Li–S bond distances ranging from 2.46–2.48 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometrymore » to one Sb+1.50- and two equivalent S2- atoms. The Li–Sb bond length is 2.78 Å. There are one shorter (2.33 Å) and one longer (2.43 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three equivalent Sb+1.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.89–3.21 Å. The Li–S bond length is 2.47 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Sb+1.50- and two S2- atoms. There are one shorter (2.84 Å) and one longer (2.92 Å) Li–Sb bond lengths. There are one shorter (2.37 Å) and one longer (2.42 Å) Li–S bond lengths. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 6-coordinate geometry to four Li1+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.92 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 9-coordinate geometry to eight Li1+ and one Sb+1.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to seven Li1+ atoms to form distorted edge-sharing SLi7 pentagonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms.« less

Publication Date:

2020-05-02

Other Number(s):

mp-767321

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Li-S-Sb; Li7(SbS)2; crystal structure

OSTI Identifier:

1297530

DOI:

https://doi.org/10.17188/1297530