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Title: Materials Data on PdC9N3Cl5 by Materials Project

Abstract

PdC6(NCl2)2ClC1C2N crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 2-chloro-1-methylaziridine molecules and four PdC6(NCl2)2 clusters. In each PdC6(NCl2)2 cluster, Pd2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.42 Å) Pd–Cl bond lengths. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one C+1.33+ and one N3- atom. The C–C bond length is 1.22 Å. The C–N bond length is 1.29 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one C+1.33+ and one Cl1- atom. The C–Cl bond length is 1.63 Å. N3- is bonded in a linear geometry to two C+1.33+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd2+ atom. In the third Cl1- site, Cl1- is bonded inmore » a water-like geometry to one Pd2+ and one C+1.33+ atom.« less

Publication Date:
Other Number(s):
mp-1180428
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; PdC9N3Cl5; C-Cl-N-Pd
OSTI Identifier:
1753124
DOI:
https://doi.org/10.17188/1753124

Citation Formats

The Materials Project. Materials Data on PdC9N3Cl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753124.
The Materials Project. Materials Data on PdC9N3Cl5 by Materials Project. United States. doi:https://doi.org/10.17188/1753124
The Materials Project. 2020. "Materials Data on PdC9N3Cl5 by Materials Project". United States. doi:https://doi.org/10.17188/1753124. https://www.osti.gov/servlets/purl/1753124. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1753124,
title = {Materials Data on PdC9N3Cl5 by Materials Project},
author = {The Materials Project},
abstractNote = {PdC6(NCl2)2ClC1C2N crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 2-chloro-1-methylaziridine molecules and four PdC6(NCl2)2 clusters. In each PdC6(NCl2)2 cluster, Pd2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.42 Å) Pd–Cl bond lengths. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one C+1.33+ and one N3- atom. The C–C bond length is 1.22 Å. The C–N bond length is 1.29 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one C+1.33+ and one Cl1- atom. The C–Cl bond length is 1.63 Å. N3- is bonded in a linear geometry to two C+1.33+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd2+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Pd2+ and one C+1.33+ atom.},
doi = {10.17188/1753124},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}