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Title: Materials Data on LiSbS2 by Materials Project

Abstract

LiSbS2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with three equivalent SbS5 square pyramids, edges with five equivalent LiS6 octahedra, and edges with six equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Li–S bond distances ranging from 2.60–3.07 Å. Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with three equivalent LiS6 octahedra, corners with six equivalent SbS5 square pyramids, edges with six equivalent LiS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Sb–S bond distances ranging from 2.43–3.20 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to three equivalent Li1+ and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb2 square pyramids.

Authors:
Publication Date:
Other Number(s):
mp-14591
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; LiSbS2; Li-S-Sb
OSTI Identifier:
1190784
DOI:
https://doi.org/10.17188/1190784

Citation Formats

The Materials Project. Materials Data on LiSbS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190784.
The Materials Project. Materials Data on LiSbS2 by Materials Project. United States. doi:https://doi.org/10.17188/1190784
The Materials Project. 2020. "Materials Data on LiSbS2 by Materials Project". United States. doi:https://doi.org/10.17188/1190784. https://www.osti.gov/servlets/purl/1190784. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1190784,
title = {Materials Data on LiSbS2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiSbS2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with three equivalent SbS5 square pyramids, edges with five equivalent LiS6 octahedra, and edges with six equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Li–S bond distances ranging from 2.60–3.07 Å. Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with three equivalent LiS6 octahedra, corners with six equivalent SbS5 square pyramids, edges with six equivalent LiS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Sb–S bond distances ranging from 2.43–3.20 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to three equivalent Li1+ and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb2 square pyramids.},
doi = {10.17188/1190784},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}