Materials Data on CdH10(C2O3)4 by Materials Project

doi:10.17188/1708602

Title: Materials Data on CdH10(C2O3)4 by Materials Project

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Abstract

CdH8(CO3)2(CO)2(H(CO)2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formaldehyde molecules, two methanol with formaldehyde molecules, and one CdH8(CO3)2 cluster. In the CdH8(CO3)2 cluster, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.45 Å. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 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 one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one C+1.50+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1200906

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; CdH10(C2O3)4; C-Cd-H-O

OSTI Identifier:: 1708602

DOI:: https://doi.org/10.17188/1708602

Citation Formats


                    The Materials Project. Materials Data on CdH10(C2O3)4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1708602.

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                    The Materials Project. Materials Data on CdH10(C2O3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708602

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                    The Materials Project. 2019.  
"Materials Data on CdH10(C2O3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708602.  https://www.osti.gov/servlets/purl/1708602. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1708602,

  title        = {Materials Data on CdH10(C2O3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdH8(CO3)2(CO)2(H(CO)2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formaldehyde molecules, two methanol with formaldehyde molecules, and one CdH8(CO3)2 cluster. In the CdH8(CO3)2 cluster, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.45 Å. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 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 one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two H1+ atoms.},

  doi          = {10.17188/1708602},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1708602

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