skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Bi3Te2S by Materials Project

Abstract

Bi3Te2S crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two Bi3Te2S sheets oriented in the (0, 0, 1) direction. there are three inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form distorted BiTe3S3 octahedra that share corners with three equivalent BiTe6 octahedra and edges with nine BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.31 Å. All Bi–S bond lengths are 2.81 Å. In the second Bi2+ site, Bi2+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.10 Å) and three longer (3.27 Å) Bi–Te bond lengths. In the third Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.60 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi2+ atoms to form a mixture of corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Te2- site, Te2- is bonded to sixmore » Bi2+ atoms to form a mixture of distorted corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. S2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi2+ atoms.« less

Publication Date:
Other Number(s):
mp-1103410
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; Bi3Te2S; Bi-S-Te
OSTI Identifier:
1738976
DOI:
https://doi.org/10.17188/1738976

Citation Formats

The Materials Project. Materials Data on Bi3Te2S by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738976.
The Materials Project. Materials Data on Bi3Te2S by Materials Project. United States. doi:https://doi.org/10.17188/1738976
The Materials Project. 2020. "Materials Data on Bi3Te2S by Materials Project". United States. doi:https://doi.org/10.17188/1738976. https://www.osti.gov/servlets/purl/1738976. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1738976,
title = {Materials Data on Bi3Te2S by Materials Project},
author = {The Materials Project},
abstractNote = {Bi3Te2S crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two Bi3Te2S sheets oriented in the (0, 0, 1) direction. there are three inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form distorted BiTe3S3 octahedra that share corners with three equivalent BiTe6 octahedra and edges with nine BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.31 Å. All Bi–S bond lengths are 2.81 Å. In the second Bi2+ site, Bi2+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.10 Å) and three longer (3.27 Å) Bi–Te bond lengths. In the third Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.60 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi2+ atoms to form a mixture of corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Te2- site, Te2- is bonded to six Bi2+ atoms to form a mixture of distorted corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. S2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi2+ atoms.},
doi = {10.17188/1738976},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}