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Title: Materials Data on LiBiTe2 by Materials Project

Abstract

LiBiTe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with six equivalent LiTe6 octahedra, edges with four equivalent LiTe6 octahedra, and edges with eight equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.10 Å) and four longer (3.14 Å) Li–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with eight equivalent LiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.10 Å) and four longer (3.14 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Li1+ and four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeLi2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Li1+ and two equivalent Bi3+ atoms to form TeLi4Bi2 octahedra that share corners with six equivalent TeLi4Bi2 octahedra and edges with twelve TeLi2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-1222394
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; LiBiTe2; Bi-Li-Te
OSTI Identifier:
1672765
DOI:
https://doi.org/10.17188/1672765

Citation Formats

The Materials Project. Materials Data on LiBiTe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672765.
The Materials Project. Materials Data on LiBiTe2 by Materials Project. United States. doi:https://doi.org/10.17188/1672765
The Materials Project. 2020. "Materials Data on LiBiTe2 by Materials Project". United States. doi:https://doi.org/10.17188/1672765. https://www.osti.gov/servlets/purl/1672765. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1672765,
title = {Materials Data on LiBiTe2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBiTe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with six equivalent LiTe6 octahedra, edges with four equivalent LiTe6 octahedra, and edges with eight equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.10 Å) and four longer (3.14 Å) Li–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with eight equivalent LiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.10 Å) and four longer (3.14 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Li1+ and four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeLi2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Li1+ and two equivalent Bi3+ atoms to form TeLi4Bi2 octahedra that share corners with six equivalent TeLi4Bi2 octahedra and edges with twelve TeLi2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1672765},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}