Materials Data on H2CO by Materials Project

doi:10.17188/1199658

Title: Materials Data on H2CO by Materials Project

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Abstract

CH2O crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of six 1,3,5-trioxane molecules. C2+ is bonded to two H and two equivalent O2- atoms to form corner-sharing CH2O2 tetrahedra. There is one shorter (1.09 Å) and one longer (1.11 Å) C–H bond length. Both C–O bond lengths are 1.43 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C2+ atom. In the second H site, H is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a water-like geometry to two equivalent C2+ atoms.

Publication Date:: 2020-07-18

Other Number(s):: mp-23683

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-H-O; H2CO; crystal structure

OSTI Identifier:: 1199658

DOI:: https://doi.org/10.17188/1199658

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                    Materials Data on H2CO by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199658.

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                    Materials Data on H2CO by Materials Project.  United States.  doi:https://doi.org/10.17188/1199658

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                    2020.  
"Materials Data on H2CO by Materials Project".  United States.  doi:https://doi.org/10.17188/1199658.  https://www.osti.gov/servlets/purl/1199658. Pub date:Sat Jul 18 04:00:00 UTC 2020

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@article{osti_1199658,

  title        = {Materials Data on H2CO by Materials Project},

  
  abstractNote = {CH2O crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of six 1,3,5-trioxane molecules. C2+ is bonded to two H and two equivalent O2- atoms to form corner-sharing CH2O2 tetrahedra. There is one shorter (1.09 Å) and one longer (1.11 Å) C–H bond length. Both C–O bond lengths are 1.43 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C2+ atom. In the second H site, H is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a water-like geometry to two equivalent C2+ atoms.},

  doi          = {10.17188/1199658},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199658

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