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Title: Materials Data on Li2TeSe3 by Materials Project

Abstract

Li2TeSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Li–Se bond distances ranging from 2.64–3.26 Å. In the second Li1+ site, Li1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Li–Se bond distances ranging from 2.78–2.97 Å. Te4+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Te–Se bond distances ranging from 2.54–3.45 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Li1+ and one Te4+ atom to form a mixture of edge and corner-sharing SeLi5Te octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the second Se2- site, Se2- is bonded to four Li1+ and two equivalent Te4+ atoms to form a mixture of distorted edge and corner-sharing SeLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 1–16°.more » In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Li1+ and three equivalent Te4+ atoms.« less

Publication Date:
Other Number(s):
mp-570080
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; Li2TeSe3; Li-Se-Te
OSTI Identifier:
1275461
DOI:
https://doi.org/10.17188/1275461

Citation Formats

The Materials Project. Materials Data on Li2TeSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275461.
The Materials Project. Materials Data on Li2TeSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1275461
The Materials Project. 2020. "Materials Data on Li2TeSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1275461. https://www.osti.gov/servlets/purl/1275461. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1275461,
title = {Materials Data on Li2TeSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2TeSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Li–Se bond distances ranging from 2.64–3.26 Å. In the second Li1+ site, Li1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Li–Se bond distances ranging from 2.78–2.97 Å. Te4+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Te–Se bond distances ranging from 2.54–3.45 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Li1+ and one Te4+ atom to form a mixture of edge and corner-sharing SeLi5Te octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the second Se2- site, Se2- is bonded to four Li1+ and two equivalent Te4+ atoms to form a mixture of distorted edge and corner-sharing SeLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Li1+ and three equivalent Te4+ atoms.},
doi = {10.17188/1275461},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}