Materials Data on H4C2O by Materials Project

doi:10.17188/1317037

Title: Materials Data on H4C2O by Materials Project

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Abstract

CH3CHO crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of sixteen methane molecules and four CHO ribbons oriented in the (0, 0, 1) direction. In each CHO ribbon, C1- is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.42 Å) and one longer (1.46 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C1- atom. O2- is bonded in a bent 120 degrees geometry to two equivalent C1- atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-995219

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; H4C2O; C-H-O

OSTI Identifier:: 1317037

DOI:: https://doi.org/10.17188/1317037

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                    The Materials Project. Materials Data on H4C2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317037.

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                    The Materials Project. Materials Data on H4C2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1317037

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                    The Materials Project. 2020.  
"Materials Data on H4C2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1317037.  https://www.osti.gov/servlets/purl/1317037. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1317037,

  title        = {Materials Data on H4C2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CH3CHO crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of sixteen methane molecules and four CHO ribbons oriented in the (0, 0, 1) direction. In each CHO ribbon, C1- is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.42 Å) and one longer (1.46 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C1- atom. O2- is bonded in a bent 120 degrees geometry to two equivalent C1- atoms.},

  doi          = {10.17188/1317037},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1317037

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