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Title: Materials Data on CdH6C4(S2O)2 by Materials Project

Abstract

CdC4H6(S2O)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four CdC4H6(S2O)2 ribbons oriented in the (0, 1, 0) direction. Cd2+ is bonded to six S2- atoms to form edge-sharing CdS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.66–2.95 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. There is one shorter (1.69 Å) and one longer (1.73 Å) C–S bond length. The C–O bond length is 1.33 Å. In the second C1+ site, C1+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are two inequivalent S2- sites. In the first S2-more » site, S2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one C1+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Cd2+ and one C1+ atom. O2- is bonded in a bent 120 degrees geometry to two C1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-698349
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; CdH6C4(S2O)2; C-Cd-H-O-S
OSTI Identifier:
1285325
DOI:
10.17188/1285325

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CdH6C4(S2O)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285325.
Persson, Kristin, & Project, Materials. Materials Data on CdH6C4(S2O)2 by Materials Project. United States. doi:10.17188/1285325.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CdH6C4(S2O)2 by Materials Project". United States. doi:10.17188/1285325. https://www.osti.gov/servlets/purl/1285325. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1285325,
title = {Materials Data on CdH6C4(S2O)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CdC4H6(S2O)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four CdC4H6(S2O)2 ribbons oriented in the (0, 1, 0) direction. Cd2+ is bonded to six S2- atoms to form edge-sharing CdS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.66–2.95 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. There is one shorter (1.69 Å) and one longer (1.73 Å) C–S bond length. The C–O bond length is 1.33 Å. In the second C1+ site, C1+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one C1+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Cd2+ and one C1+ atom. O2- is bonded in a bent 120 degrees geometry to two C1+ atoms.},
doi = {10.17188/1285325},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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