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Title: Materials Data on TlPPbS4 by Materials Project

Abstract

TlPbPS4 crystallizes in the orthorhombic Pnma 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 3.24–3.51 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.43 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Tl1+, one Pb2+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Tl1+, three equivalent Pb2+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Tl1+, two equivalent Pb2+, and one P5+ atom.

Publication Date:
Other Number(s):
mp-510646
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; TlPPbS4; P-Pb-S-Tl
OSTI Identifier:
1263043
DOI:
https://doi.org/10.17188/1263043

Citation Formats

The Materials Project. Materials Data on TlPPbS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263043.
The Materials Project. Materials Data on TlPPbS4 by Materials Project. United States. doi:https://doi.org/10.17188/1263043
The Materials Project. 2020. "Materials Data on TlPPbS4 by Materials Project". United States. doi:https://doi.org/10.17188/1263043. https://www.osti.gov/servlets/purl/1263043. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1263043,
title = {Materials Data on TlPPbS4 by Materials Project},
author = {The Materials Project},
abstractNote = {TlPbPS4 crystallizes in the orthorhombic Pnma 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 3.24–3.51 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.43 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Tl1+, one Pb2+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Tl1+, three equivalent Pb2+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Tl1+, two equivalent Pb2+, and one P5+ atom.},
doi = {10.17188/1263043},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}