Materials Data on UH4C2SeN4O7 by Materials Project

doi:10.17188/1722099

Title: Materials Data on UH4C2SeN4O7 by Materials Project

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Abstract

UC2N4H4SeO7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two UC2N4H4SeO7 ribbons oriented in the (0, 0, 1) direction. U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. C4+ is bonded in a trigonal planar geometry to two N+0.50- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.27 Å. There are two inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a single-bond geometry to one C4+ atom. In the second N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.74 Å) andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1196277

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; UH4C2SeN4O7; C-H-N-O-Se-U

OSTI Identifier:: 1722099

DOI:: https://doi.org/10.17188/1722099

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                    The Materials Project. Materials Data on UH4C2SeN4O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1722099.

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                    The Materials Project. Materials Data on UH4C2SeN4O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722099

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                    The Materials Project. 2020.  
"Materials Data on UH4C2SeN4O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722099.  https://www.osti.gov/servlets/purl/1722099. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1722099,

  title        = {Materials Data on UH4C2SeN4O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UC2N4H4SeO7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two UC2N4H4SeO7 ribbons oriented in the (0, 0, 1) direction. U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. C4+ is bonded in a trigonal planar geometry to two N+0.50- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.27 Å. There are two inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a single-bond geometry to one C4+ atom. In the second N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.74 Å) and two longer (1.75 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one U6+ and one Se2- atom.},

  doi          = {10.17188/1722099},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1722099

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