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Title: Materials Data on Cs2CuPb(NO2)6 by Materials Project

Abstract

Cs2PbCu(NO2)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four copper molecules and one Cs2Pb(NO2)6 framework. In the Cs2Pb(NO2)6 framework, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra and faces with four equivalent PbO12 cuboctahedra. There are a spread of Cs–O bond distances ranging from 3.24–3.29 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share faces with eight equivalent CsO12 cuboctahedra. There are eight shorter (2.88 Å) and four longer (2.91 Å) Pb–O bond lengths. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry tomore » two equivalent Cs1+, one Pb2+, and one N3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one Pb2+, and one N3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one Pb2+, and one N3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-19732
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; Cs2CuPb(NO2)6; Cs-Cu-N-O-Pb
OSTI Identifier:
1194940
DOI:
10.17188/1194940

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs2CuPb(NO2)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194940.
Persson, Kristin, & Project, Materials. Materials Data on Cs2CuPb(NO2)6 by Materials Project. United States. doi:10.17188/1194940.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs2CuPb(NO2)6 by Materials Project". United States. doi:10.17188/1194940. https://www.osti.gov/servlets/purl/1194940. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1194940,
title = {Materials Data on Cs2CuPb(NO2)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs2PbCu(NO2)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four copper molecules and one Cs2Pb(NO2)6 framework. In the Cs2Pb(NO2)6 framework, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra and faces with four equivalent PbO12 cuboctahedra. There are a spread of Cs–O bond distances ranging from 3.24–3.29 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share faces with eight equivalent CsO12 cuboctahedra. There are eight shorter (2.88 Å) and four longer (2.91 Å) Pb–O bond lengths. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one Pb2+, and one N3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one Pb2+, and one N3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one Pb2+, and one N3+ atom.},
doi = {10.17188/1194940},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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