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Title: Materials Data on CdH8C4(S2N3)2 by Materials Project

Abstract

CdC4H8(N3S2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CdC4H8(N3S2)2 ribbon oriented in the (1, 0, 0) direction. Cd2+ is bonded to two equivalent N3- and four equivalent S2- atoms to form distorted edge-sharing CdS4N2 octahedra. Both Cd–N bond lengths are 2.28 Å. There are two shorter (2.76 Å) and two longer (2.89 Å) Cd–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Bothmore » N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Cd2+ and one C4+ atom. 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. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-24307
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; CdH8C4(S2N3)2; C-Cd-H-N-S
OSTI Identifier:
1200026
DOI:
https://doi.org/10.17188/1200026

Citation Formats

The Materials Project. Materials Data on CdH8C4(S2N3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200026.
The Materials Project. Materials Data on CdH8C4(S2N3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1200026
The Materials Project. 2020. "Materials Data on CdH8C4(S2N3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1200026. https://www.osti.gov/servlets/purl/1200026. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1200026,
title = {Materials Data on CdH8C4(S2N3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CdC4H8(N3S2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CdC4H8(N3S2)2 ribbon oriented in the (1, 0, 0) direction. Cd2+ is bonded to two equivalent N3- and four equivalent S2- atoms to form distorted edge-sharing CdS4N2 octahedra. Both Cd–N bond lengths are 2.28 Å. There are two shorter (2.76 Å) and two longer (2.89 Å) Cd–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. 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. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Cd2+ and one C4+ atom. 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. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one C4+ atom.},
doi = {10.17188/1200026},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}