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Title: Materials Data on Pb3I2(Cl2O3)2 by Materials Project

Abstract

Pb3I2(O3Cl2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.50 Å) and two longer (2.76 Å) Pb–O bond lengths. Both Pb–Cl bond lengths are 2.96 Å. In the second Pb4+ site, Pb4+ is bonded in a 1-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.86 Å. There are a spread of Pb–Cl bond distances ranging from 2.91–3.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Pb4+ and one I2+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb4+ and one I2+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb4+ and one I2+ atom. The O–I bond length is 1.85 Å. I2+ is bonded in a distorted trigonal non-coplanar geometry to three O2-more » atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Pb4+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-974035
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Pb3I2(Cl2O3)2; Cl-I-O-Pb
OSTI Identifier:
1314397
DOI:
https://doi.org/10.17188/1314397

Citation Formats

The Materials Project. Materials Data on Pb3I2(Cl2O3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1314397.
The Materials Project. Materials Data on Pb3I2(Cl2O3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1314397
The Materials Project. 2020. "Materials Data on Pb3I2(Cl2O3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1314397. https://www.osti.gov/servlets/purl/1314397. Pub date:Tue Jul 21 00:00:00 EDT 2020
@article{osti_1314397,
title = {Materials Data on Pb3I2(Cl2O3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb3I2(O3Cl2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.50 Å) and two longer (2.76 Å) Pb–O bond lengths. Both Pb–Cl bond lengths are 2.96 Å. In the second Pb4+ site, Pb4+ is bonded in a 1-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.86 Å. There are a spread of Pb–Cl bond distances ranging from 2.91–3.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Pb4+ and one I2+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb4+ and one I2+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb4+ and one I2+ atom. The O–I bond length is 1.85 Å. I2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Pb4+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb4+ atoms.},
doi = {10.17188/1314397},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 21 00:00:00 EDT 2020},
month = {Tue Jul 21 00:00:00 EDT 2020}
}