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Title: Materials Data on PbCI3N2 by Materials Project

Abstract

PbCN2I3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Pb4+ is bonded to six I1- atoms to form face-sharing PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.10–3.16 Å. C4+ is bonded in a linear geometry to two N+2.50- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and three I1- atoms. There are a spread of N–I bond distances ranging from 3.49–3.76 Å. In the second N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and three I1- atoms. There are a spread of N–I bond distances ranging from 3.52–3.76 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Pb4+ and two equivalent N+2.50- atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Pb4+ and one N+2.50- atom. In the third I1- site, I1- is bonded to two equivalent Pb4+ and three N+2.50- atoms to form distorted edge-sharing IPb2N3 trigonal bipyramids.

Publication Date:
Other Number(s):
mp-1220224
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; PbCI3N2; C-I-N-Pb
OSTI Identifier:
1729295
DOI:
https://doi.org/10.17188/1729295

Citation Formats

The Materials Project. Materials Data on PbCI3N2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729295.
The Materials Project. Materials Data on PbCI3N2 by Materials Project. United States. doi:https://doi.org/10.17188/1729295
The Materials Project. 2019. "Materials Data on PbCI3N2 by Materials Project". United States. doi:https://doi.org/10.17188/1729295. https://www.osti.gov/servlets/purl/1729295. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1729295,
title = {Materials Data on PbCI3N2 by Materials Project},
author = {The Materials Project},
abstractNote = {PbCN2I3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Pb4+ is bonded to six I1- atoms to form face-sharing PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.10–3.16 Å. C4+ is bonded in a linear geometry to two N+2.50- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and three I1- atoms. There are a spread of N–I bond distances ranging from 3.49–3.76 Å. In the second N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and three I1- atoms. There are a spread of N–I bond distances ranging from 3.52–3.76 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Pb4+ and two equivalent N+2.50- atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Pb4+ and one N+2.50- atom. In the third I1- site, I1- is bonded to two equivalent Pb4+ and three N+2.50- atoms to form distorted edge-sharing IPb2N3 trigonal bipyramids.},
doi = {10.17188/1729295},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}