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Title: Materials Data on LiTiS2 by Materials Project

Abstract

LiTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–S bond lengths are 2.58 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent TiS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–S bond lengths are 2.47 Å. S2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing SLi3Ti3 pentagonal pyramids.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1313370
Report Number(s):
mp-9615
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; LiTiS2; Li-S-Ti

Citation Formats

The Materials Project. Materials Data on LiTiS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313370.
The Materials Project. Materials Data on LiTiS2 by Materials Project. United States. https://doi.org/10.17188/1313370
The Materials Project. 2020. "Materials Data on LiTiS2 by Materials Project". United States. https://doi.org/10.17188/1313370. https://www.osti.gov/servlets/purl/1313370.
@article{osti_1313370,
title = {Materials Data on LiTiS2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–S bond lengths are 2.58 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent TiS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–S bond lengths are 2.47 Å. S2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing SLi3Ti3 pentagonal pyramids.},
doi = {10.17188/1313370},
url = {https://www.osti.gov/biblio/1313370}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}