Materials Data on CdH2(CO2)2 by Materials Project

doi:10.17188/1280418

Title: Materials Data on CdH2(CO2)2 by Materials Project

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Abstract

Cd(HCOO)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cd2+ is bonded to seven O2- atoms to form distorted edge-sharing CdO7 pentagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.32–2.65 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometrymore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-644265

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; CdH2(CO2)2; C-Cd-H-O

OSTI Identifier:: 1280418

DOI:: https://doi.org/10.17188/1280418

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                    The Materials Project. Materials Data on CdH2(CO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280418.

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                    The Materials Project. Materials Data on CdH2(CO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280418

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                    The Materials Project. 2020.  
"Materials Data on CdH2(CO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280418.  https://www.osti.gov/servlets/purl/1280418. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1280418,

  title        = {Materials Data on CdH2(CO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cd(HCOO)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cd2+ is bonded to seven O2- atoms to form distorted edge-sharing CdO7 pentagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.32–2.65 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cd2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cd2+ and one C2+ atom.},

  doi          = {10.17188/1280418},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280418

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