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Title: Materials Data on LiTiSe2 by Materials Project

Abstract

LiTiSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with twelve equivalent TiSe6 octahedra, edges with six equivalent LiSe6 octahedra, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li–Se bond lengths are 2.72 Å. Ti3+ is bonded to six equivalent Se2- atoms to form TiSe6 octahedra that share corners with twelve equivalent LiSe6 octahedra, edges with six equivalent TiSe6 octahedra, and faces with two equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–Se bond lengths are 2.61 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing SeLi3Ti3 pentagonal pyramids.

Authors:
Publication Date:
Other Number(s):
mp-1206595
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; LiTiSe2; Li-Se-Ti
OSTI Identifier:
1705228
DOI:
https://doi.org/10.17188/1705228

Citation Formats

The Materials Project. Materials Data on LiTiSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705228.
The Materials Project. Materials Data on LiTiSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1705228
The Materials Project. 2020. "Materials Data on LiTiSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1705228. https://www.osti.gov/servlets/purl/1705228. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1705228,
title = {Materials Data on LiTiSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTiSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with twelve equivalent TiSe6 octahedra, edges with six equivalent LiSe6 octahedra, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li–Se bond lengths are 2.72 Å. Ti3+ is bonded to six equivalent Se2- atoms to form TiSe6 octahedra that share corners with twelve equivalent LiSe6 octahedra, edges with six equivalent TiSe6 octahedra, and faces with two equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–Se bond lengths are 2.61 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing SeLi3Ti3 pentagonal pyramids.},
doi = {10.17188/1705228},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}