Materials Data on H8C3N2O by Materials Project

doi:10.17188/1280437

Title: Materials Data on H8C3N2O by Materials Project

Abstract

(CNH4)2CO crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight formaldehyde molecules and sixteen methylamine molecules.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-18

Other Number(s):: mp-644330

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; H8C3N2O; C-H-N-O

OSTI Identifier:: 1280437

DOI:: 10.17188/1280437

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on H8C3N2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280437.

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                    Persson, Kristin, & Project, Materials. Materials Data on H8C3N2O by Materials Project.  United States.  doi:10.17188/1280437.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on H8C3N2O by Materials Project".  United States.  doi:10.17188/1280437.  https://www.osti.gov/servlets/purl/1280437. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1280437,

  title        = {Materials Data on H8C3N2O by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {(CNH4)2CO crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight formaldehyde molecules and sixteen methylamine molecules.},

  doi          = {10.17188/1280437},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: 10.17188/1280437

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The Materials Project

Persson, Kristin

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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C3N2H8O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,1-dimethylurea molecules. there are three inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. Inmore »« less
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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)