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Title: Materials Data on AsPb2S3I by Materials Project

Abstract

Pb2AsS3I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four S2- and three equivalent I1- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.31 Å. There are one shorter (3.60 Å) and two longer (3.70 Å) Pb–I bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent I1- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.56 Å. There are one shorter (3.19 Å) and one longer (3.49 Å) Pb–I bond lengths. As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.29 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Pb2+ and one As3+ atom. I1- is bonded in a 1-coordinate geometry to five Pb2+ atoms.

Publication Date:
Other Number(s):
mp-1214805
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; AsPb2S3I; As-I-Pb-S
OSTI Identifier:
1752595
DOI:
https://doi.org/10.17188/1752595

Citation Formats

The Materials Project. Materials Data on AsPb2S3I by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752595.
The Materials Project. Materials Data on AsPb2S3I by Materials Project. United States. doi:https://doi.org/10.17188/1752595
The Materials Project. 2020. "Materials Data on AsPb2S3I by Materials Project". United States. doi:https://doi.org/10.17188/1752595. https://www.osti.gov/servlets/purl/1752595. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1752595,
title = {Materials Data on AsPb2S3I by Materials Project},
author = {The Materials Project},
abstractNote = {Pb2AsS3I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four S2- and three equivalent I1- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.31 Å. There are one shorter (3.60 Å) and two longer (3.70 Å) Pb–I bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent I1- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.56 Å. There are one shorter (3.19 Å) and one longer (3.49 Å) Pb–I bond lengths. As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.29 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Pb2+ and one As3+ atom. I1- is bonded in a 1-coordinate geometry to five Pb2+ atoms.},
doi = {10.17188/1752595},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}