DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on SbPb2S2I3 by Materials Project

Abstract

Pb2SbS2I3 crystallizes in the orthorhombic Cmc2_1 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 two S2- and six I1- atoms. There are one shorter (2.94 Å) and one longer (3.12 Å) Pb–S bond lengths. There are a spread of Pb–I bond distances ranging from 3.17–3.93 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three S2- and five I1- atoms. There are one shorter (2.84 Å) and two longer (2.87 Å) Pb–S bond lengths. There are a spread of Pb–I bond distances ranging from 3.50–3.78 Å. Sb3+ is bonded in a 5-coordinate geometry to three S2- and two equivalent I1- atoms. There are one shorter (2.44 Å) and two longer (2.66 Å) Sb–S bond lengths. Both Sb–I bond lengths are 3.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Sb3+ atom. In the second S2- site, S2- is bonded to two Pb2+ and two equivalent Sb3+ atoms to form distorted corner-sharing SSb2Pb2 trigonal pyramids. There are three inequivalent I1- sites. In themore » first I1- site, I1- is bonded in a 2-coordinate geometry to three 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 2-coordinate geometry to four Pb2+ and two equivalent Sb3+ atoms.« less

Publication Date:
Other Number(s):
mp-1219558
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:
1751434
DOI:
https://doi.org/10.17188/1751434

Citation Formats

The Materials Project. Materials Data on SbPb2S2I3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751434.
The Materials Project. Materials Data on SbPb2S2I3 by Materials Project. United States. doi:https://doi.org/10.17188/1751434
The Materials Project. 2020. "Materials Data on SbPb2S2I3 by Materials Project". United States. doi:https://doi.org/10.17188/1751434. https://www.osti.gov/servlets/purl/1751434. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1751434,
title = {Materials Data on SbPb2S2I3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb2SbS2I3 crystallizes in the orthorhombic Cmc2_1 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 two S2- and six I1- atoms. There are one shorter (2.94 Å) and one longer (3.12 Å) Pb–S bond lengths. There are a spread of Pb–I bond distances ranging from 3.17–3.93 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three S2- and five I1- atoms. There are one shorter (2.84 Å) and two longer (2.87 Å) Pb–S bond lengths. There are a spread of Pb–I bond distances ranging from 3.50–3.78 Å. Sb3+ is bonded in a 5-coordinate geometry to three S2- and two equivalent I1- atoms. There are one shorter (2.44 Å) and two longer (2.66 Å) Sb–S bond lengths. Both Sb–I bond lengths are 3.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Sb3+ atom. In the second S2- site, S2- is bonded to two Pb2+ and two equivalent Sb3+ atoms to form distorted corner-sharing SSb2Pb2 trigonal pyramids. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three 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 2-coordinate geometry to four Pb2+ and two equivalent Sb3+ atoms.},
doi = {10.17188/1751434},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}