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Title: Materials Data on CdC2S2(N2Cl)2 by Materials Project

Abstract

CdC2S2(N2Cl)2 is alpha Niobium phosphide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of two CdC2S2(N2Cl)2 clusters. Cd2+ is bonded in a 4-coordinate geometry to two equivalent S2- and two Cl1- atoms. Both Cd–S bond lengths are 2.64 Å. There are one shorter (2.45 Å) and one longer (2.53 Å) Cd–Cl bond lengths. C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. S2- is bonded in a 1-coordinate geometry to one Cd2+ and one N1- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom.

Publication Date:
Other Number(s):
mp-1214018
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; CdC2S2(N2Cl)2; C-Cd-Cl-N-S
OSTI Identifier:
1651739
DOI:
https://doi.org/10.17188/1651739

Citation Formats

The Materials Project. Materials Data on CdC2S2(N2Cl)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651739.
The Materials Project. Materials Data on CdC2S2(N2Cl)2 by Materials Project. United States. doi:https://doi.org/10.17188/1651739
The Materials Project. 2019. "Materials Data on CdC2S2(N2Cl)2 by Materials Project". United States. doi:https://doi.org/10.17188/1651739. https://www.osti.gov/servlets/purl/1651739. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1651739,
title = {Materials Data on CdC2S2(N2Cl)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CdC2S2(N2Cl)2 is alpha Niobium phosphide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of two CdC2S2(N2Cl)2 clusters. Cd2+ is bonded in a 4-coordinate geometry to two equivalent S2- and two Cl1- atoms. Both Cd–S bond lengths are 2.64 Å. There are one shorter (2.45 Å) and one longer (2.53 Å) Cd–Cl bond lengths. C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. S2- is bonded in a 1-coordinate geometry to one Cd2+ and one N1- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom.},
doi = {10.17188/1651739},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}