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Title: Materials Data on LiTiSe2O by Materials Project

Abstract

Li2O2(TiSe2)2 is Hydrophilite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of three Li2O2 sheets oriented in the (0, 0, 1) direction and three TiSe2 sheets oriented in the (0, 0, 1) direction. In each Li2O2 sheet, Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.01 Å. O2- is bonded in a trigonal planar geometry to three equivalent Li1+ atoms. In each TiSe2 sheet, Ti4+ is bonded to six Se+1.50- atoms to form edge-sharing TiSe6 octahedra. There are three shorter (2.54 Å) and three longer (2.56 Å) Ti–Se bond lengths. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms.

Publication Date:
Other Number(s):
mp-1211008
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; LiTiSe2O; Li-O-Se-Ti
OSTI Identifier:
1729285
DOI:
https://doi.org/10.17188/1729285

Citation Formats

The Materials Project. Materials Data on LiTiSe2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729285.
The Materials Project. Materials Data on LiTiSe2O by Materials Project. United States. doi:https://doi.org/10.17188/1729285
The Materials Project. 2020. "Materials Data on LiTiSe2O by Materials Project". United States. doi:https://doi.org/10.17188/1729285. https://www.osti.gov/servlets/purl/1729285. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729285,
title = {Materials Data on LiTiSe2O by Materials Project},
author = {The Materials Project},
abstractNote = {Li2O2(TiSe2)2 is Hydrophilite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of three Li2O2 sheets oriented in the (0, 0, 1) direction and three TiSe2 sheets oriented in the (0, 0, 1) direction. In each Li2O2 sheet, Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.01 Å. O2- is bonded in a trigonal planar geometry to three equivalent Li1+ atoms. In each TiSe2 sheet, Ti4+ is bonded to six Se+1.50- atoms to form edge-sharing TiSe6 octahedra. There are three shorter (2.54 Å) and three longer (2.56 Å) Ti–Se bond lengths. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms.},
doi = {10.17188/1729285},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}