Materials Data on NaUBO5 by Materials Project

doi:10.17188/1269986

Title: Materials Data on NaUBO5 by Materials Project

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Abstract

NaUBO5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.89 Å. U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.84–2.45 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one U6+ atom. In the fourth O2- site, O2- is bonded to two equivalent Na1+, one U6+, and one B3+ atom to form distorted corner-sharing ONa2UB tetrahedra.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-557744

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; NaUBO5; B-Na-O-U

OSTI Identifier:: 1269986

DOI:: https://doi.org/10.17188/1269986

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                    The Materials Project. Materials Data on NaUBO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269986.

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                    The Materials Project. Materials Data on NaUBO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269986

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                    The Materials Project. 2020.  
"Materials Data on NaUBO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269986.  https://www.osti.gov/servlets/purl/1269986. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1269986,

  title        = {Materials Data on NaUBO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaUBO5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.89 Å. U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.84–2.45 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one U6+ atom. In the fourth O2- site, O2- is bonded to two equivalent Na1+, one U6+, and one B3+ atom to form distorted corner-sharing ONa2UB tetrahedra.},

  doi          = {10.17188/1269986},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269986

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