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Title: Materials Data on TlSbS2 by Materials Project

Abstract

TlSbS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TlS6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Tl–S bond distances ranging from 3.20–3.34 Å. In the second Tl1+ site, Tl1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TlS6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Tl–S bond distances ranging from 3.22–3.33 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.88 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.89 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 square pyramids. Inmore » the second S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 square pyramids. In the third S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 trigonal bipyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-676540
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; TlSbS2; S-Sb-Tl
OSTI Identifier:
1283087
DOI:
https://doi.org/10.17188/1283087

Citation Formats

The Materials Project. Materials Data on TlSbS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283087.
The Materials Project. Materials Data on TlSbS2 by Materials Project. United States. doi:https://doi.org/10.17188/1283087
The Materials Project. 2020. "Materials Data on TlSbS2 by Materials Project". United States. doi:https://doi.org/10.17188/1283087. https://www.osti.gov/servlets/purl/1283087. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1283087,
title = {Materials Data on TlSbS2 by Materials Project},
author = {The Materials Project},
abstractNote = {TlSbS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TlS6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Tl–S bond distances ranging from 3.20–3.34 Å. In the second Tl1+ site, Tl1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TlS6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Tl–S bond distances ranging from 3.22–3.33 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.88 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.89 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 square pyramids. In the second S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 square pyramids. In the third S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 trigonal bipyramids.},
doi = {10.17188/1283087},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}