Materials Data on CdH6C4(S2O)2 by Materials Project

doi:10.17188/1285325

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

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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 »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-698349

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; CdH6C4(S2O)2; C-Cd-H-O-S

OSTI Identifier:: 1285325

DOI:: https://doi.org/10.17188/1285325

Citation Formats


                    The Materials Project. Materials Data on CdH6C4(S2O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285325.

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                    The Materials Project. Materials Data on CdH6C4(S2O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285325

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                    The Materials Project. 2020.  
"Materials Data on CdH6C4(S2O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285325.  https://www.osti.gov/servlets/purl/1285325. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1285325,

  title        = {Materials Data on CdH6C4(S2O)2 by Materials Project},

  author       = {The Materials Project},

  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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DOI: https://doi.org/10.17188/1285325

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