Materials Data on NaUO3 by Materials Project

doi:10.17188/1273016

Title: Materials Data on NaUO3 by Materials Project

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Abstract

NaUO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.96 Å. U5+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are four shorter (2.16 Å) and two longer (2.17 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent U5+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent U5+ atoms to form distorted corner-sharing ONa2U2 tetrahedra.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-5788

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; NaUO3; Na-O-U

OSTI Identifier:: 1273016

DOI:: https://doi.org/10.17188/1273016

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                    The Materials Project. Materials Data on NaUO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273016.

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                    The Materials Project. Materials Data on NaUO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273016

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                    The Materials Project. 2020.  
"Materials Data on NaUO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273016.  https://www.osti.gov/servlets/purl/1273016. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1273016,

  title        = {Materials Data on NaUO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaUO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.96 Å. U5+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are four shorter (2.16 Å) and two longer (2.17 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent U5+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent U5+ atoms to form distorted corner-sharing ONa2U2 tetrahedra.},

  doi          = {10.17188/1273016},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1273016

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