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Title: Materials Data on Tl4Sn5S12 by Materials Project

Abstract

Tl4Sn5S12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to one Sn4+ and eight S2- atoms. The Tl–Sn bond length is 3.24 Å. There are a spread of Tl–S bond distances ranging from 2.82–4.07 Å. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.86–3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.56 Å) and one longer (2.94 Å) Tl–S bond lengths. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.01–3.77 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.03–2.99 Å. In the second Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to one Tl1+ and four S2- atoms. There are a spread ofmore » Sn–S bond distances ranging from 2.11–3.00 Å. In the third Sn4+ site, Sn4+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.06–2.53 Å. In the fourth Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.26–2.52 Å. In the fifth Sn4+ site, Sn4+ is bonded in a distorted square co-planar geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.18–2.53 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Tl1+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Tl1+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Tl1+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Tl1+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Tl1+ and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and two Sn4+ atoms. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn4+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Tl1+ and two Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Sn4+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Sn4+ atoms.« less

Publication Date:
Other Number(s):
mp-29303
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; Tl4Sn5S12; S-Sn-Tl
OSTI Identifier:
1203669
DOI:
https://doi.org/10.17188/1203669

Citation Formats

The Materials Project. Materials Data on Tl4Sn5S12 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1203669.
The Materials Project. Materials Data on Tl4Sn5S12 by Materials Project. United States. doi:https://doi.org/10.17188/1203669
The Materials Project. 2014. "Materials Data on Tl4Sn5S12 by Materials Project". United States. doi:https://doi.org/10.17188/1203669. https://www.osti.gov/servlets/purl/1203669. Pub date:Tue Feb 18 00:00:00 EST 2014
@article{osti_1203669,
title = {Materials Data on Tl4Sn5S12 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl4Sn5S12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to one Sn4+ and eight S2- atoms. The Tl–Sn bond length is 3.24 Å. There are a spread of Tl–S bond distances ranging from 2.82–4.07 Å. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.86–3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.56 Å) and one longer (2.94 Å) Tl–S bond lengths. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.01–3.77 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.03–2.99 Å. In the second Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to one Tl1+ and four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.11–3.00 Å. In the third Sn4+ site, Sn4+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.06–2.53 Å. In the fourth Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.26–2.52 Å. In the fifth Sn4+ site, Sn4+ is bonded in a distorted square co-planar geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.18–2.53 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Tl1+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Tl1+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Tl1+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Tl1+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Tl1+ and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and two Sn4+ atoms. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn4+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Tl1+ and two Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Sn4+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Sn4+ atoms.},
doi = {10.17188/1203669},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}