Materials Data on CdH4(C2O3)2 by Materials Project

doi:10.17188/1711649

Title: Materials Data on CdH4(C2O3)2 by Materials Project

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Abstract

CdC4H4O6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine CdC4H4O6 clusters. Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.39 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a distortedmore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-1182013

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Cd-H-O; CdH4(C2O3)2; crystal structure

OSTI Identifier:: 1711649

DOI:: https://doi.org/10.17188/1711649

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                    Materials Data on CdH4(C2O3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711649.

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                    Materials Data on CdH4(C2O3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711649

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                    2020.  
"Materials Data on CdH4(C2O3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711649.  https://www.osti.gov/servlets/purl/1711649. Pub date:Wed Apr 29 04:00:00 UTC 2020

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@article{osti_1711649,

  title        = {Materials Data on CdH4(C2O3)2 by Materials Project},

  
  abstractNote = {CdC4H4O6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine CdC4H4O6 clusters. Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.39 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms.},

  doi          = {10.17188/1711649},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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