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Title: Materials Data on TlBiS2 by Materials Project

Abstract

TlBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tl1+ is bonded to six S2- atoms to form TlS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with four equivalent TlS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–S bond lengths are 2.96 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–S bond lengths are 2.96 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+ and four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing STl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Tl1+ and two equivalent Bi3+ atoms to form STl4Bi2 octahedra that share corners with six equivalent STl4Bi2 octahedra and edges with twelve STl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-1216528
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; TlBiS2; Bi-S-Tl
OSTI Identifier:
1655704
DOI:
https://doi.org/10.17188/1655704

Citation Formats

The Materials Project. Materials Data on TlBiS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655704.
The Materials Project. Materials Data on TlBiS2 by Materials Project. United States. doi:https://doi.org/10.17188/1655704
The Materials Project. 2020. "Materials Data on TlBiS2 by Materials Project". United States. doi:https://doi.org/10.17188/1655704. https://www.osti.gov/servlets/purl/1655704. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1655704,
title = {Materials Data on TlBiS2 by Materials Project},
author = {The Materials Project},
abstractNote = {TlBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tl1+ is bonded to six S2- atoms to form TlS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with four equivalent TlS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–S bond lengths are 2.96 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–S bond lengths are 2.96 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+ and four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing STl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Tl1+ and two equivalent Bi3+ atoms to form STl4Bi2 octahedra that share corners with six equivalent STl4Bi2 octahedra and edges with twelve STl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1655704},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}