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Title: Materials Data on CdH4S2O5 by Materials Project

Abstract

CdH4SO5S crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen sulfide molecules and two CdH4SO5 ribbons oriented in the (0, 1, 0) direction. In each CdH4SO5 ribbon, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.33–2.44 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.48 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinatemore » geometry to one Cd2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-722381
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; CdH4S2O5; Cd-H-O-S
OSTI Identifier:
1287473
DOI:
10.17188/1287473

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CdH4S2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287473.
Persson, Kristin, & Project, Materials. Materials Data on CdH4S2O5 by Materials Project. United States. doi:10.17188/1287473.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CdH4S2O5 by Materials Project". United States. doi:10.17188/1287473. https://www.osti.gov/servlets/purl/1287473. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1287473,
title = {Materials Data on CdH4S2O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CdH4SO5S crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen sulfide molecules and two CdH4SO5 ribbons oriented in the (0, 1, 0) direction. In each CdH4SO5 ribbon, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.33–2.44 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.48 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.},
doi = {10.17188/1287473},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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