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Title: Materials Data on Pd5(N9Cl5)2 by Materials Project

Abstract

Pd3(N5Cl)2(Pd(NCl)4)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two Pd(NCl)4 sheets oriented in the (0, 0, 1) direction and two Pd3(N5Cl)2 sheets oriented in the (0, 0, 1) direction. In each Pd(NCl)4 sheet, Pd+3.20+ is bonded in a tetrahedral geometry to four N+0.33- atoms. There are two shorter (1.97 Å) and two longer (2.23 Å) Pd–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one Pd+3.20+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.86 Å. In the second N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one Pd+3.20+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.72 Å. Cl1- is bonded in a bent 120 degrees geometry to two N+0.33- atoms. In each Pd3(N5Cl)2 sheet, there are two inequivalent Pd+3.20+ sites. In the first Pd+3.20+ site, Pd+3.20+ is bonded to four equivalent N+0.33- atoms to form distorted corner-sharing PdN4 trigonal pyramids. The corner-sharing octahedral tilt angles are 17°. All Pd–N bond lengths are 1.97 Å. In the second Pd+3.20+ site, Pd+3.20+ is bonded to five N+0.33- and one Cl1- atom tomore » form corner-sharing PdN5Cl octahedra. There are a spread of Pd–N bond distances ranging from 1.94–2.06 Å. The Pd–Cl bond length is 2.45 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Pd+3.20+ atom. In the second N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two Pd+3.20+ atoms. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Pd+3.20+ atom. Cl1- is bonded in a single-bond geometry to one Pd+3.20+ atom.« less

Publication Date:
Other Number(s):
mp-1202963
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; Pd5(N9Cl5)2; Cl-N-Pd
OSTI Identifier:
1726809
DOI:
https://doi.org/10.17188/1726809

Citation Formats

The Materials Project. Materials Data on Pd5(N9Cl5)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1726809.
The Materials Project. Materials Data on Pd5(N9Cl5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1726809
The Materials Project. 2019. "Materials Data on Pd5(N9Cl5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1726809. https://www.osti.gov/servlets/purl/1726809. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1726809,
title = {Materials Data on Pd5(N9Cl5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pd3(N5Cl)2(Pd(NCl)4)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two Pd(NCl)4 sheets oriented in the (0, 0, 1) direction and two Pd3(N5Cl)2 sheets oriented in the (0, 0, 1) direction. In each Pd(NCl)4 sheet, Pd+3.20+ is bonded in a tetrahedral geometry to four N+0.33- atoms. There are two shorter (1.97 Å) and two longer (2.23 Å) Pd–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one Pd+3.20+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.86 Å. In the second N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one Pd+3.20+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.72 Å. Cl1- is bonded in a bent 120 degrees geometry to two N+0.33- atoms. In each Pd3(N5Cl)2 sheet, there are two inequivalent Pd+3.20+ sites. In the first Pd+3.20+ site, Pd+3.20+ is bonded to four equivalent N+0.33- atoms to form distorted corner-sharing PdN4 trigonal pyramids. The corner-sharing octahedral tilt angles are 17°. All Pd–N bond lengths are 1.97 Å. In the second Pd+3.20+ site, Pd+3.20+ is bonded to five N+0.33- and one Cl1- atom to form corner-sharing PdN5Cl octahedra. There are a spread of Pd–N bond distances ranging from 1.94–2.06 Å. The Pd–Cl bond length is 2.45 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Pd+3.20+ atom. In the second N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two Pd+3.20+ atoms. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Pd+3.20+ atom. Cl1- is bonded in a single-bond geometry to one Pd+3.20+ atom.},
doi = {10.17188/1726809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}