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Title: Materials Data on Li(TiTe2)2 by Materials Project

Abstract

Li(TiTe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with twelve equivalent TiTe6 octahedra, edges with two equivalent LiTe6 octahedra, and faces with two equivalent TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are two shorter (2.88 Å) and four longer (2.91 Å) Li–Te bond lengths. Ti+3.50+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent LiTe6 octahedra, edges with six equivalent TiTe6 octahedra, and a faceface with one LiTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–Te bond distances ranging from 2.78–2.82 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.50+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Li1+ and three equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing TeLi2Ti3 trigonal bipyramids.

Publication Date:
Other Number(s):
mp-1222726
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li(TiTe2)2; Li-Te-Ti
OSTI Identifier:
1656139
DOI:
https://doi.org/10.17188/1656139

Citation Formats

The Materials Project. Materials Data on Li(TiTe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656139.
The Materials Project. Materials Data on Li(TiTe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1656139
The Materials Project. 2020. "Materials Data on Li(TiTe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1656139. https://www.osti.gov/servlets/purl/1656139. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1656139,
title = {Materials Data on Li(TiTe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li(TiTe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with twelve equivalent TiTe6 octahedra, edges with two equivalent LiTe6 octahedra, and faces with two equivalent TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are two shorter (2.88 Å) and four longer (2.91 Å) Li–Te bond lengths. Ti+3.50+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent LiTe6 octahedra, edges with six equivalent TiTe6 octahedra, and a faceface with one LiTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–Te bond distances ranging from 2.78–2.82 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.50+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Li1+ and three equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing TeLi2Ti3 trigonal bipyramids.},
doi = {10.17188/1656139},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}