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Title: Materials Data on CdH8C2S2(BrN2)2 by Materials Project

Abstract

CdC2H8S2(N2Br)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CdC2H8S2(N2Br)2 clusters. Cd2+ is bonded in a distorted tetrahedral geometry to two equivalent S2- and two Br1- atoms. Both Cd–S bond lengths are 2.58 Å. There are one shorter (2.68 Å) and one longer (2.72 Å) Cd–Br bond lengths. C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Inmore » the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a water-like geometry to one Cd2+ and one C4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Cd2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Cd2+ atom.« less

Publication Date:
Other Number(s):
mp-697260
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; CdH8C2S2(BrN2)2; Br-C-Cd-H-N-S
OSTI Identifier:
1285141
DOI:
10.17188/1285141

Citation Formats

The Materials Project. Materials Data on CdH8C2S2(BrN2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285141.
The Materials Project. Materials Data on CdH8C2S2(BrN2)2 by Materials Project. United States. doi:10.17188/1285141.
The Materials Project. 2020. "Materials Data on CdH8C2S2(BrN2)2 by Materials Project". United States. doi:10.17188/1285141. https://www.osti.gov/servlets/purl/1285141. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285141,
title = {Materials Data on CdH8C2S2(BrN2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CdC2H8S2(N2Br)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CdC2H8S2(N2Br)2 clusters. Cd2+ is bonded in a distorted tetrahedral geometry to two equivalent S2- and two Br1- atoms. Both Cd–S bond lengths are 2.58 Å. There are one shorter (2.68 Å) and one longer (2.72 Å) Cd–Br bond lengths. C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a water-like geometry to one Cd2+ and one C4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Cd2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Cd2+ atom.},
doi = {10.17188/1285141},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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