Materials Data on LiUBO5 by Materials Project

doi:10.17188/1269199

Title: Materials Data on LiUBO5 by Materials Project

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Abstract

LiUBO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent UO7 pentagonal bipyramids and corners with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent LiO4 tetrahedra and edges with two equivalent UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.44 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five 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 linear geometry to one Li1+ and one U6+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one U6+, and one B3+ atom to form distorted corner-sharing OLi2UB tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-556156

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; LiUBO5; B-Li-O-U

OSTI Identifier:: 1269199

DOI:: https://doi.org/10.17188/1269199

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                    The Materials Project. Materials Data on LiUBO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269199.

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                    The Materials Project. Materials Data on LiUBO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269199

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                    The Materials Project. 2020.  
"Materials Data on LiUBO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269199.  https://www.osti.gov/servlets/purl/1269199. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1269199,

  title        = {Materials Data on LiUBO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiUBO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent UO7 pentagonal bipyramids and corners with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent LiO4 tetrahedra and edges with two equivalent UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.44 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five 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 linear geometry to one Li1+ and one U6+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one U6+, and one B3+ atom to form distorted corner-sharing OLi2UB tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom.},

  doi          = {10.17188/1269199},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1269199

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