Materials Data on UNb4O12 by Materials Project

doi:10.17188/1674900

Title: Materials Data on UNb4O12 by Materials Project

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Abstract

UNb4O2(O2)5 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of six O2 sheets oriented in the (0, 0, 1) direction and two UNb4O2 sheets oriented in the (0, 0, 1) direction. In two of the O2 sheets, O2- is bonded in a square co-planar geometry to four equivalent O2- atoms. All O–O bond lengths are 2.96 Å. In four of the O2 sheets, O2- is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (1.49 Å) and two longer (2.70 Å) O–O bond lengths. In each UNb4O2 sheet, U4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All U–O bond lengths are 2.10 Å. Nb5+ is bonded in a single-bond geometry to one O2- atom. The Nb–O bond length is 2.16 Å. O2- is bonded in a square co-planar geometry to two equivalent U4+ and two equivalent Nb5+ atoms.

Authors:: The Materials Project

Publication Date:: Sat Jul 14 00:00:00 EDT 2018

Other Number(s):: mp-1100959

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; UNb4O12; Nb-O-U

OSTI Identifier:: 1674900

DOI:: https://doi.org/10.17188/1674900

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                    The Materials Project. Materials Data on UNb4O12 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1674900.

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                    The Materials Project. Materials Data on UNb4O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674900

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                    The Materials Project. 2018.  
"Materials Data on UNb4O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674900.  https://www.osti.gov/servlets/purl/1674900. Pub date:Sat Jul 14 00:00:00 EDT 2018

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@article{osti_1674900,

  title        = {Materials Data on UNb4O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UNb4O2(O2)5 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of six O2 sheets oriented in the (0, 0, 1) direction and two UNb4O2 sheets oriented in the (0, 0, 1) direction. In two of the O2 sheets, O2- is bonded in a square co-planar geometry to four equivalent O2- atoms. All O–O bond lengths are 2.96 Å. In four of the O2 sheets, O2- is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (1.49 Å) and two longer (2.70 Å) O–O bond lengths. In each UNb4O2 sheet, U4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All U–O bond lengths are 2.10 Å. Nb5+ is bonded in a single-bond geometry to one O2- atom. The Nb–O bond length is 2.16 Å. O2- is bonded in a square co-planar geometry to two equivalent U4+ and two equivalent Nb5+ atoms.},

  doi          = {10.17188/1674900},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 14 00:00:00 EDT 2018},

  month        = {Sat Jul 14 00:00:00 EDT 2018}

}

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DOI: https://doi.org/10.17188/1674900

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