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Title: Materials Data on TlAs3PbS6 by Materials Project

Abstract

TlPbAs3S6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.24–3.78 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.59 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.37 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.36 Å. In the third As3+ site, As3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.35 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Tl1+ and two As3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Pb2+, and one As3+ atom. In the thirdmore » S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Pb2+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two equivalent As3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two As3+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one As3+ atom.« less

Publication Date:
Other Number(s):
mp-647900
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; TlAs3PbS6; As-Pb-S-Tl
OSTI Identifier:
1280784
DOI:
https://doi.org/10.17188/1280784

Citation Formats

The Materials Project. Materials Data on TlAs3PbS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280784.
The Materials Project. Materials Data on TlAs3PbS6 by Materials Project. United States. doi:https://doi.org/10.17188/1280784
The Materials Project. 2020. "Materials Data on TlAs3PbS6 by Materials Project". United States. doi:https://doi.org/10.17188/1280784. https://www.osti.gov/servlets/purl/1280784. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280784,
title = {Materials Data on TlAs3PbS6 by Materials Project},
author = {The Materials Project},
abstractNote = {TlPbAs3S6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.24–3.78 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.59 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.37 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.36 Å. In the third As3+ site, As3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.35 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Tl1+ and two As3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Pb2+, and one As3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Pb2+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two equivalent As3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two As3+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one As3+ atom.},
doi = {10.17188/1280784},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}