Materials Data on Li2UCl6 by Materials Project

doi:10.17188/1283156

Title: Materials Data on Li2UCl6 by Materials Project

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Abstract

Li2UCl6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six UCl6 octahedra and edges with three equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Li–Cl bond distances ranging from 2.60–2.64 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six Cl1- atoms to form UCl6 octahedra that share corners with twelve equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All U–Cl bond lengths are 2.64 Å. In the second U4+ site, U4+ is bonded to six equivalent Cl1- atoms to form UCl6 octahedra that share corners with twelve equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 47°. All U–Cl bond lengths are 2.63 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom. In the third Cl1- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-676749

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; Li2UCl6; Cl-Li-U

OSTI Identifier:: 1283156

DOI:: https://doi.org/10.17188/1283156

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                    The Materials Project. Materials Data on Li2UCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283156.

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                    The Materials Project. Materials Data on Li2UCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283156

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                    The Materials Project. 2020.  
"Materials Data on Li2UCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283156.  https://www.osti.gov/servlets/purl/1283156. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1283156,

  title        = {Materials Data on Li2UCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2UCl6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six UCl6 octahedra and edges with three equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Li–Cl bond distances ranging from 2.60–2.64 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six Cl1- atoms to form UCl6 octahedra that share corners with twelve equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All U–Cl bond lengths are 2.64 Å. In the second U4+ site, U4+ is bonded to six equivalent Cl1- atoms to form UCl6 octahedra that share corners with twelve equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 47°. All U–Cl bond lengths are 2.63 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom.},

  doi          = {10.17188/1283156},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1283156

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