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Title: Materials Data on CuPb2I3O2 by Materials Project

Abstract

CuI3(PbO)2 crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of sixteen CuI3 clusters and sixteen PbO clusters. In each CuI3 cluster, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.58 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.62 Å) Cu–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cu1+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Cu1+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Cu1+ atoms. In each PbO cluster, there are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.29 Å) and one longer (2.30 Å) Pb–O bond lengths. In the second Pb3+ site, Pb3+ is bonded in a 3-coordinate geometrymore » to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Pb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Pb3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1195238
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; CuPb2I3O2; Cu-I-O-Pb
OSTI Identifier:
1672329
DOI:
10.17188/1672329

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuPb2I3O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672329.
Persson, Kristin, & Project, Materials. Materials Data on CuPb2I3O2 by Materials Project. United States. doi:10.17188/1672329.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuPb2I3O2 by Materials Project". United States. doi:10.17188/1672329. https://www.osti.gov/servlets/purl/1672329. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1672329,
title = {Materials Data on CuPb2I3O2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuI3(PbO)2 crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of sixteen CuI3 clusters and sixteen PbO clusters. In each CuI3 cluster, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.58 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.62 Å) Cu–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cu1+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Cu1+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Cu1+ atoms. In each PbO cluster, there are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.29 Å) and one longer (2.30 Å) Pb–O bond lengths. In the second Pb3+ site, Pb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Pb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Pb3+ atoms.},
doi = {10.17188/1672329},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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