Materials Data on UH17C10N3O10 by Materials Project

doi:10.17188/1651444

Title: Materials Data on UH17C10N3O10 by Materials Project

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Abstract

UC6NH5O10(N(CH3)2)2 crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of twelve dimethylazanium molecules and six UC6NH5O10 clusters. In each UC6NH5O10 cluster, U4+ is bonded in a 2-coordinate geometry to one N3- and six O2- atoms. The U–N bond length is 2.65 Å. There are a spread of U–O bond distances ranging from 1.82–2.39 Å. There are six inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C+0.80+ site, C+0.80+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. Both C–H bond lengths are 1.10 Å. In the third C+0.80+ site, C+0.80+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the fourth C+0.80+ site, C+0.80+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. Both C–H bond lengths are 1.10 Å. In the fifthmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1196522

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; UH17C10N3O10; C-H-N-O-U

OSTI Identifier:: 1651444

DOI:: https://doi.org/10.17188/1651444

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                    The Materials Project. Materials Data on UH17C10N3O10 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1651444.

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                    The Materials Project. Materials Data on UH17C10N3O10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651444

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                    The Materials Project. 2019.  
"Materials Data on UH17C10N3O10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651444.  https://www.osti.gov/servlets/purl/1651444. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1651444,

  title        = {Materials Data on UH17C10N3O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UC6NH5O10(N(CH3)2)2 crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of twelve dimethylazanium molecules and six UC6NH5O10 clusters. In each UC6NH5O10 cluster, U4+ is bonded in a 2-coordinate geometry to one N3- and six O2- atoms. The U–N bond length is 2.65 Å. There are a spread of U–O bond distances ranging from 1.82–2.39 Å. There are six inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C+0.80+ site, C+0.80+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. Both C–H bond lengths are 1.10 Å. In the third C+0.80+ site, C+0.80+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the fourth C+0.80+ site, C+0.80+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. Both C–H bond lengths are 1.10 Å. In the fifth C+0.80+ site, C+0.80+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the sixth C+0.80+ site, C+0.80+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one U4+, two C+0.80+, and one H1+ atom. The N–H bond length is 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C+0.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C+0.80+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C+0.80+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one U4+ and one C+0.80+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom.},

  doi          = {10.17188/1651444},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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