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Title: Materials Data on TlSb3S5 by Materials Project

Abstract

TlSb3S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.09–3.75 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.11 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.17 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.05 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and three Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Tl1+ and two Sb3+ atoms to form distorted corner-sharing STl2Sb2 tetrahedra. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and two Sb3+ atoms. Inmore » the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Tl1+ and four Sb3+ atoms.« less

Publication Date:
Other Number(s):
mp-27515
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; TlSb3S5; S-Sb-Tl
OSTI Identifier:
1201730
DOI:
https://doi.org/10.17188/1201730

Citation Formats

The Materials Project. Materials Data on TlSb3S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201730.
The Materials Project. Materials Data on TlSb3S5 by Materials Project. United States. doi:https://doi.org/10.17188/1201730
The Materials Project. 2020. "Materials Data on TlSb3S5 by Materials Project". United States. doi:https://doi.org/10.17188/1201730. https://www.osti.gov/servlets/purl/1201730. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1201730,
title = {Materials Data on TlSb3S5 by Materials Project},
author = {The Materials Project},
abstractNote = {TlSb3S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.09–3.75 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.11 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.17 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.05 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and three Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Tl1+ and two Sb3+ atoms to form distorted corner-sharing STl2Sb2 tetrahedra. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Tl1+ and four Sb3+ atoms.},
doi = {10.17188/1201730},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}