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Title: Materials Data on BiSbTe3 by Materials Project

Abstract

BiSbTe3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three BiSbTe3 sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.08 Å) and three longer (3.28 Å) Bi–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.03 Å) and three longer (3.21 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Sb3+ atoms to form edge-sharing TeBi3Sb3 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ atoms.

Publication Date:
Other Number(s):
mp-1227340
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; BiSbTe3; Bi-Sb-Te
OSTI Identifier:
1728887
DOI:
https://doi.org/10.17188/1728887

Citation Formats

The Materials Project. Materials Data on BiSbTe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728887.
The Materials Project. Materials Data on BiSbTe3 by Materials Project. United States. doi:https://doi.org/10.17188/1728887
The Materials Project. 2020. "Materials Data on BiSbTe3 by Materials Project". United States. doi:https://doi.org/10.17188/1728887. https://www.osti.gov/servlets/purl/1728887. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1728887,
title = {Materials Data on BiSbTe3 by Materials Project},
author = {The Materials Project},
abstractNote = {BiSbTe3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three BiSbTe3 sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.08 Å) and three longer (3.28 Å) Bi–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.03 Å) and three longer (3.21 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Sb3+ atoms to form edge-sharing TeBi3Sb3 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ atoms.},
doi = {10.17188/1728887},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}