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Title: Materials Data on Tl2GePbS4 by Materials Project

Abstract

Tl2PbGeS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.15–3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.11–3.57 Å. Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.30 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Tl1+, two equivalent Pb2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Tl1+, two equivalent Pb2+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in amore » 1-coordinate geometry to one Tl1+, two equivalent Pb2+, and one Ge4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-653561
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; Tl2GePbS4; Ge-Pb-S-Tl
OSTI Identifier:
1281225
DOI:
10.17188/1281225

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Tl2GePbS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281225.
Persson, Kristin, & Project, Materials. Materials Data on Tl2GePbS4 by Materials Project. United States. doi:10.17188/1281225.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Tl2GePbS4 by Materials Project". United States. doi:10.17188/1281225. https://www.osti.gov/servlets/purl/1281225. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281225,
title = {Materials Data on Tl2GePbS4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Tl2PbGeS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.15–3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.11–3.57 Å. Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.30 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Tl1+, two equivalent Pb2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Tl1+, two equivalent Pb2+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Pb2+, and one Ge4+ atom.},
doi = {10.17188/1281225},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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