Materials Data on LiUF5 by Materials Project

doi:10.17188/1201622

Title: Materials Data on LiUF5 by Materials Project

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Abstract

LiUF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.92–2.35 Å. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.22–2.68 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one U4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent U4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms.

Authors:: The Materials Project

Publication Date:: Thu May 11 00:00:00 EDT 2017

Other Number(s):: mp-27403

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; LiUF5; F-Li-U

OSTI Identifier:: 1201622

DOI:: https://doi.org/10.17188/1201622

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                    The Materials Project. Materials Data on LiUF5 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1201622.

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                    The Materials Project. Materials Data on LiUF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201622

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                    The Materials Project. 2017.  
"Materials Data on LiUF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201622.  https://www.osti.gov/servlets/purl/1201622. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1201622,

  title        = {Materials Data on LiUF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiUF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.92–2.35 Å. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.22–2.68 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one U4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent U4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms.},

  doi          = {10.17188/1201622},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu May 11 00:00:00 EDT 2017},

  month        = {Thu May 11 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1201622

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