Materials Data on Li2UBr6 by Materials Project

doi:10.17188/1689144

Title: Materials Data on Li2UBr6 by Materials Project

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Abstract

Li2UBr6 is trigonal omega-derived structured and crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two Li2UBr6 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share edges with three equivalent LiBr6 octahedra and edges with three equivalent UBr6 octahedra. All Li–Br bond lengths are 2.80 Å. U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share edges with six equivalent LiBr6 octahedra. There are two shorter (2.79 Å) and four longer (2.82 Å) U–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1223047

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; Li2UBr6; Br-Li-U

OSTI Identifier:: 1689144

DOI:: https://doi.org/10.17188/1689144

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                    The Materials Project. Materials Data on Li2UBr6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1689144.

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                    The Materials Project. Materials Data on Li2UBr6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1689144

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                    The Materials Project. 2020.  
"Materials Data on Li2UBr6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1689144.  https://www.osti.gov/servlets/purl/1689144. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1689144,

  title        = {Materials Data on Li2UBr6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2UBr6 is trigonal omega-derived structured and crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two Li2UBr6 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share edges with three equivalent LiBr6 octahedra and edges with three equivalent UBr6 octahedra. All Li–Br bond lengths are 2.80 Å. U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share edges with six equivalent LiBr6 octahedra. There are two shorter (2.79 Å) and four longer (2.82 Å) U–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom.},

  doi          = {10.17188/1689144},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1689144

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Materials Data on Li2UBr6 by Materials Project

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Li2UBr6 is trigonal omega-derived structured and crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of six Li2UBr6 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 octahedra that share edges with three equivalent LiBr6 octahedra and edges with three equivalent UBr6 octahedra. All Li–Br bond lengths are 2.80 Å. U4+ is bonded to six equivalent Br1- atoms to form UBr6 octahedra that share edges with six equivalent LiBr6 octahedra. All U–Br bond lengths are 2.79 Å. Br1- is bonded in a distorted T-shaped geometry tomore » two equivalent Li1+ and one U4+ atom.« less
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Li2UBr6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Br1- atoms to form LiBr4 tetrahedra that share corners with four UBr6 octahedra and an edgeedge with one LiBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Li–Br bond distances ranging from 2.52–2.76 Å. In the second Li1+ site, Li1+ is bonded to four Br1- atoms to form LiBr4 tetrahedra that share corners with four UBr6 octahedra and an edgeedge with one LiBr4 tetrahedra. The corner-sharingmore »« less
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