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Title: Materials Data on PPbS3 by Materials Project

Abstract

PbPS3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.03–3.25 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.03–3.28 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.04 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.04 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the third S2- site, S2- is bonded in a distorted single-bondmore » geometry to three Pb2+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and one P4+ atom.« less

Publication Date:
Other Number(s):
mp-20199
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; PPbS3; P-Pb-S
OSTI Identifier:
1195339
DOI:
https://doi.org/10.17188/1195339

Citation Formats

The Materials Project. Materials Data on PPbS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1195339.
The Materials Project. Materials Data on PPbS3 by Materials Project. United States. doi:https://doi.org/10.17188/1195339
The Materials Project. 2020. "Materials Data on PPbS3 by Materials Project". United States. doi:https://doi.org/10.17188/1195339. https://www.osti.gov/servlets/purl/1195339. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1195339,
title = {Materials Data on PPbS3 by Materials Project},
author = {The Materials Project},
abstractNote = {PbPS3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.03–3.25 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.03–3.28 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.04 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.04 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and one P4+ atom.},
doi = {10.17188/1195339},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}