Materials Data on CdH4S2O5 by Materials Project

doi:10.17188/1287473

Title: Materials Data on CdH4S2O5 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-722381

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; CdH4S2O5; Cd-H-O-S

OSTI Identifier:: 1287473

DOI:: https://doi.org/10.17188/1287473

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                    The Materials Project. Materials Data on CdH4S2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287473.

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                    The Materials Project. Materials Data on CdH4S2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287473

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                    The Materials Project. 2020.  
"Materials Data on CdH4S2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287473.  https://www.osti.gov/servlets/purl/1287473. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1287473,

  title        = {Materials Data on CdH4S2O5 by Materials Project},

  author       = {The Materials Project},

  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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DOI: https://doi.org/10.17188/1287473

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