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Title: Materials Data on Bi2Te2S by Materials Project

Abstract

Bi2Te2S crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent BiTe3S3 octahedra and edges with nine BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.06 Å) and three longer (3.31 Å) Bi–Te bond lengths. In the second Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form distorted BiTe3S3 octahedra that share corners with three equivalent BiTe6 octahedra, corners with three equivalent TeBi3S3 octahedra, edges with three equivalent TeBi3S3 octahedra, and edges with nine BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–20°. All Bi–Te bond lengths are 3.24 Å. All Bi–S bond lengths are 2.81 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi3+ atoms to form TeBi6 octahedra that share corners with three equivalent TeBi3S3 octahedra and edges with nine TeBi6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent S2- atoms tomore » form TeBi3S3 octahedra that share corners with three equivalent BiTe3S3 octahedra, corners with three equivalent TeBi6 octahedra, edges with three equivalent BiTe3S3 octahedra, and edges with nine TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. All Te–S bond lengths are 3.70 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1227335
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; Bi2Te2S; Bi-S-Te
OSTI Identifier:
1654653
DOI:
https://doi.org/10.17188/1654653

Citation Formats

The Materials Project. Materials Data on Bi2Te2S by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654653.
The Materials Project. Materials Data on Bi2Te2S by Materials Project. United States. doi:https://doi.org/10.17188/1654653
The Materials Project. 2020. "Materials Data on Bi2Te2S by Materials Project". United States. doi:https://doi.org/10.17188/1654653. https://www.osti.gov/servlets/purl/1654653. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1654653,
title = {Materials Data on Bi2Te2S by Materials Project},
author = {The Materials Project},
abstractNote = {Bi2Te2S crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent BiTe3S3 octahedra and edges with nine BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.06 Å) and three longer (3.31 Å) Bi–Te bond lengths. In the second Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form distorted BiTe3S3 octahedra that share corners with three equivalent BiTe6 octahedra, corners with three equivalent TeBi3S3 octahedra, edges with three equivalent TeBi3S3 octahedra, and edges with nine BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–20°. All Bi–Te bond lengths are 3.24 Å. All Bi–S bond lengths are 2.81 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi3+ atoms to form TeBi6 octahedra that share corners with three equivalent TeBi3S3 octahedra and edges with nine TeBi6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent S2- atoms to form TeBi3S3 octahedra that share corners with three equivalent BiTe3S3 octahedra, corners with three equivalent TeBi6 octahedra, edges with three equivalent BiTe3S3 octahedra, and edges with nine TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. All Te–S bond lengths are 3.70 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.},
doi = {10.17188/1654653},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}