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Title: Materials Data on Ta3PbS6 by Materials Project

Abstract

Ta3PbS6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.50 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. Pb2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Pb–S bond lengths are 2.95 Å. S2- is bonded in a 4-coordinate geometry to three Ta+3.33+ and one Pb2+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-20784
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; Ta3PbS6; Pb-S-Ta
OSTI Identifier:
1195974
DOI:
10.17188/1195974

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ta3PbS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1195974.
Persson, Kristin, & Project, Materials. Materials Data on Ta3PbS6 by Materials Project. United States. doi:10.17188/1195974.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ta3PbS6 by Materials Project". United States. doi:10.17188/1195974. https://www.osti.gov/servlets/purl/1195974. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1195974,
title = {Materials Data on Ta3PbS6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ta3PbS6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.50 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. Pb2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Pb–S bond lengths are 2.95 Å. S2- is bonded in a 4-coordinate geometry to three Ta+3.33+ and one Pb2+ atom.},
doi = {10.17188/1195974},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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