Materials Data on CdH4(C2O3)2 by Materials Project

doi:10.17188/1752866

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

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Abstract

CdC4H4O6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CdC4H4O6 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to six O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cd–O bond distances ranging from 2.26–2.53 Å. There are four 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 1.28 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. In the third 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 fourth 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 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. Theremore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1203674

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; CdH4(C2O3)2; C-Cd-H-O

OSTI Identifier:: 1752866

DOI:: https://doi.org/10.17188/1752866

Citation Formats


                    The Materials Project. Materials Data on CdH4(C2O3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752866.

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                    The Materials Project. Materials Data on CdH4(C2O3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752866

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                    The Materials Project. 2020.  
"Materials Data on CdH4(C2O3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752866.  https://www.osti.gov/servlets/purl/1752866. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1752866,

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

  author       = {The Materials Project},

  abstractNote = {CdC4H4O6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CdC4H4O6 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to six O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cd–O bond distances ranging from 2.26–2.53 Å. There are four 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 1.28 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. In the third 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 fourth 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 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one C+1.50+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C+1.50+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cd2+ and two H1+ atoms.},

  doi          = {10.17188/1752866},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1752866

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