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Title: Materials Data on Pb5(SI3)2 by Materials Project

Abstract

Pb5S2I6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to one S2- and six I1- atoms. The Pb–S bond length is 2.74 Å. There are a spread of Pb–I bond distances ranging from 3.24–3.90 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three equivalent S2- and two equivalent I1- atoms. There are one shorter (2.73 Å) and two longer (2.83 Å) Pb–S bond lengths. Both Pb–I bond lengths are 3.58 Å. In the third Pb2+ site, Pb2+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are four shorter (3.24 Å) and two longer (3.31 Å) Pb–I bond lengths. S2- is bonded to four Pb2+ atoms to form a mixture of distorted corner and edge-sharing SPb4 trigonal pyramids. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to four Pb2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometrymore » to three Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-23066
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; Pb5(SI3)2; I-Pb-S
OSTI Identifier:
1199210
DOI:
10.17188/1199210

Citation Formats

The Materials Project. Materials Data on Pb5(SI3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199210.
The Materials Project. Materials Data on Pb5(SI3)2 by Materials Project. United States. doi:10.17188/1199210.
The Materials Project. 2020. "Materials Data on Pb5(SI3)2 by Materials Project". United States. doi:10.17188/1199210. https://www.osti.gov/servlets/purl/1199210. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199210,
title = {Materials Data on Pb5(SI3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb5S2I6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to one S2- and six I1- atoms. The Pb–S bond length is 2.74 Å. There are a spread of Pb–I bond distances ranging from 3.24–3.90 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three equivalent S2- and two equivalent I1- atoms. There are one shorter (2.73 Å) and two longer (2.83 Å) Pb–S bond lengths. Both Pb–I bond lengths are 3.58 Å. In the third Pb2+ site, Pb2+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are four shorter (3.24 Å) and two longer (3.31 Å) Pb–I bond lengths. S2- is bonded to four Pb2+ atoms to form a mixture of distorted corner and edge-sharing SPb4 trigonal pyramids. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to four Pb2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms.},
doi = {10.17188/1199210},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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