Materials Data on H2CO by Materials Project

doi:10.17188/1317042

Title: Materials Data on H2CO by Materials Project

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Abstract

CH2O crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of four CH2O ribbons oriented in the (0, 0, 1) direction. C2+ is bonded to two H and two equivalent O2- atoms to form corner-sharing CH2O2 tetrahedra. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There is one shorter (1.39 Å) and one longer (1.44 Å) C–O bond length. 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 bent 120 degrees geometry to two equivalent C2+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-995226

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; H2CO; C-H-O

OSTI Identifier:: 1317042

DOI:: https://doi.org/10.17188/1317042

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                    The Materials Project. Materials Data on H2CO by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317042.

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                    The Materials Project. Materials Data on H2CO by Materials Project.  United States.  doi:https://doi.org/10.17188/1317042

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                    The Materials Project. 2020.  
"Materials Data on H2CO by Materials Project".  United States.  doi:https://doi.org/10.17188/1317042.  https://www.osti.gov/servlets/purl/1317042. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1317042,

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

  author       = {The Materials Project},

  abstractNote = {CH2O crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of four CH2O ribbons oriented in the (0, 0, 1) direction. C2+ is bonded to two H and two equivalent O2- atoms to form corner-sharing CH2O2 tetrahedra. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There is one shorter (1.39 Å) and one longer (1.44 Å) C–O bond length. 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 bent 120 degrees geometry to two equivalent C2+ atoms.},

  doi          = {10.17188/1317042},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1317042

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