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Title: Materials Data on SbPb2S2I3 by Materials Project

Abstract

Pb2SbS2I3 crystallizes in the monoclinic P2_1/c 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 three S2- and five I1- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.03 Å. There are a spread of Pb–I bond distances ranging from 3.38–3.90 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to two S2- and six I1- atoms. There are one shorter (2.87 Å) and one longer (3.24 Å) Pb–S bond lengths. There are a spread of Pb–I bond distances ranging from 3.13–4.02 Å. Sb3+ is bonded in a 5-coordinate geometry to three S2- and two I1- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.60 Å. There are one shorter (3.39 Å) and one longer (3.59 Å) Sb–I bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Pb2+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. There are three inequivalent I1- sites. In the firstmore » I1- site, I1- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Pb2+ and one Sb3+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to three Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-578882
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; SbPb2S2I3; I-Pb-S-Sb
OSTI Identifier:
1276650
DOI:
10.17188/1276650

Citation Formats

The Materials Project. Materials Data on SbPb2S2I3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276650.
The Materials Project. Materials Data on SbPb2S2I3 by Materials Project. United States. doi:10.17188/1276650.
The Materials Project. 2020. "Materials Data on SbPb2S2I3 by Materials Project". United States. doi:10.17188/1276650. https://www.osti.gov/servlets/purl/1276650. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1276650,
title = {Materials Data on SbPb2S2I3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb2SbS2I3 crystallizes in the monoclinic P2_1/c 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 three S2- and five I1- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.03 Å. There are a spread of Pb–I bond distances ranging from 3.38–3.90 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to two S2- and six I1- atoms. There are one shorter (2.87 Å) and one longer (3.24 Å) Pb–S bond lengths. There are a spread of Pb–I bond distances ranging from 3.13–4.02 Å. Sb3+ is bonded in a 5-coordinate geometry to three S2- and two I1- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.60 Å. There are one shorter (3.39 Å) and one longer (3.59 Å) Sb–I bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Pb2+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Pb2+ and one Sb3+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to three Pb2+ atoms.},
doi = {10.17188/1276650},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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