Materials Data on UH16C4(NO3)2 by Materials Project

doi:10.17188/1672805

Title: Materials Data on UH16C4(NO3)2 by Materials Project

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Abstract

UC4H16(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two UC4H16(NO3)2 clusters. U4+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.85 Å) and two longer (2.32 Å) U–O bond lengths. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+0.50- site, C+0.50- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to two C+0.50- and one O2- atom. The N–O bond length is 1.41 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1201731

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; UH16C4(NO3)2; C-H-N-O-U

OSTI Identifier:: 1672805

DOI:: https://doi.org/10.17188/1672805

Citation Formats


                    The Materials Project. Materials Data on UH16C4(NO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672805.

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                    The Materials Project. Materials Data on UH16C4(NO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672805

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                    The Materials Project. 2020.  
"Materials Data on UH16C4(NO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672805.  https://www.osti.gov/servlets/purl/1672805. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1672805,

  title        = {Materials Data on UH16C4(NO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UC4H16(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two UC4H16(NO3)2 clusters. U4+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.85 Å) and two longer (2.32 Å) U–O bond lengths. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+0.50- site, C+0.50- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to two C+0.50- and one O2- atom. The N–O bond length is 1.41 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one U4+, one N3-, and one H1+ atom.},

  doi          = {10.17188/1672805},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1672805

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