Materials Data on UH6C3SeN2O7 by Materials Project

doi:10.17188/1724764

Title: Materials Data on UH6C3SeN2O7 by Materials Project

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Abstract

UC2N2H4SeO7CH2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four methane molecules and one UC2N2H4SeO7 sheet oriented in the (1, 0, 0) direction. In the UC2N2H4SeO7 sheet, U4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.51 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.32 Å. The C–O bond length is 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.32 Å. The C–O bond length is 1.27 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1203533

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; UH6C3SeN2O7; C-H-N-O-Se-U

OSTI Identifier:: 1724764

DOI:: https://doi.org/10.17188/1724764

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                    The Materials Project. Materials Data on UH6C3SeN2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1724764.

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                    The Materials Project. Materials Data on UH6C3SeN2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1724764

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                    The Materials Project. 2020.  
"Materials Data on UH6C3SeN2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1724764.  https://www.osti.gov/servlets/purl/1724764. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1724764,

  title        = {Materials Data on UH6C3SeN2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UC2N2H4SeO7CH2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four methane molecules and one UC2N2H4SeO7 sheet oriented in the (1, 0, 0) direction. In the UC2N2H4SeO7 sheet, U4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.51 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.32 Å. The C–O bond length is 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.32 Å. The C–O bond length is 1.27 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are four 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 N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Se2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U4+ atom.},

  doi          = {10.17188/1724764},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1724764

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