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Title: Materials Data on Sn(BiTe2)2 by Materials Project

Abstract

SnBi2Te4 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three SnBi2Te4 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded to six equivalent Te2- atoms to form SnTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent SnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sn–Te bond lengths are 3.20 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SnTe6 octahedra, edges with three equivalent SnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.09 Å) and three longer (3.30 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Sn2+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeSn3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-38605
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; Sn(BiTe2)2; Bi-Sn-Te
OSTI Identifier:
1207542
DOI:
10.17188/1207542

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sn(BiTe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207542.
Persson, Kristin, & Project, Materials. Materials Data on Sn(BiTe2)2 by Materials Project. United States. doi:10.17188/1207542.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sn(BiTe2)2 by Materials Project". United States. doi:10.17188/1207542. https://www.osti.gov/servlets/purl/1207542. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1207542,
title = {Materials Data on Sn(BiTe2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SnBi2Te4 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three SnBi2Te4 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded to six equivalent Te2- atoms to form SnTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent SnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sn–Te bond lengths are 3.20 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SnTe6 octahedra, edges with three equivalent SnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.09 Å) and three longer (3.30 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Sn2+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeSn3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1207542},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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