Materials Data on UH18C4Se2N2O11 by Materials Project

doi:10.17188/1675442

Title: Materials Data on UH18C4Se2N2O11 by Materials Project

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Abstract

UH2Se2O11((CH3)2NH2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of eight dimethylazanium molecules and two UH2Se2O11 ribbons oriented in the (0, 1, 0) direction. In each UH2Se2O11 ribbon, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.54 Å. There are two 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 one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. In the second Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. There are elevenmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1195161

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; UH18C4Se2N2O11; C-H-N-O-Se-U

OSTI Identifier:: 1675442

DOI:: https://doi.org/10.17188/1675442

Citation Formats


                    The Materials Project. Materials Data on UH18C4Se2N2O11 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1675442.

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                    The Materials Project. Materials Data on UH18C4Se2N2O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675442

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                    The Materials Project. 2019.  
"Materials Data on UH18C4Se2N2O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675442.  https://www.osti.gov/servlets/purl/1675442. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1675442,

  title        = {Materials Data on UH18C4Se2N2O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UH2Se2O11((CH3)2NH2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of eight dimethylazanium molecules and two UH2Se2O11 ribbons oriented in the (0, 1, 0) direction. In each UH2Se2O11 ribbon, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.54 Å. There are two 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 one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. In the second Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one U6+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.},

  doi          = {10.17188/1675442},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1675442

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