Materials Data on UH12C4SN2O9 by Materials Project

doi:10.17188/1285313

Title: Materials Data on UH12C4SN2O9 by Materials Project

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Abstract

UNSO9N(CH3)4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four tetramethylammonium molecules and two UNSO9 ribbons oriented in the (0, 1, 0) direction. In each UNSO9 ribbon, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.53 Å. N3- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- 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 single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N3- atom. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-698296

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; UH12C4SN2O9; C-H-N-O-S-U

OSTI Identifier:: 1285313

DOI:: https://doi.org/10.17188/1285313

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                    The Materials Project. Materials Data on UH12C4SN2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285313.

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                    The Materials Project. Materials Data on UH12C4SN2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285313

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                    The Materials Project. 2020.  
"Materials Data on UH12C4SN2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285313.  https://www.osti.gov/servlets/purl/1285313. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1285313,

  title        = {Materials Data on UH12C4SN2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UNSO9N(CH3)4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four tetramethylammonium molecules and two UNSO9 ribbons oriented in the (0, 1, 0) direction. In each UNSO9 ribbon, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.53 Å. N3- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- 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 single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N3- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1285313},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1285313

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