Materials Data on Cs2UCl6 by Materials Project

doi:10.17188/1199218

Title: Materials Data on Cs2UCl6 by Materials Project

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Abstract

Cs2UCl6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with three equivalent UCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with three equivalent UCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Cl bond distances ranging from 3.83–3.89 Å. U4+ is bonded to six equivalent Cl1- atoms to form UCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and faces with six equivalent CsCl12 cuboctahedra. All U–Cl bond lengths are 2.63 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one U4+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-23077

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; Cs2UCl6; Cl-Cs-U

OSTI Identifier:: 1199218

DOI:: https://doi.org/10.17188/1199218

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                    The Materials Project. Materials Data on Cs2UCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199218.

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                    The Materials Project. Materials Data on Cs2UCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199218

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                    The Materials Project. 2020.  
"Materials Data on Cs2UCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199218.  https://www.osti.gov/servlets/purl/1199218. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1199218,

  title        = {Materials Data on Cs2UCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2UCl6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with three equivalent UCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with three equivalent UCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Cl bond distances ranging from 3.83–3.89 Å. U4+ is bonded to six equivalent Cl1- atoms to form UCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and faces with six equivalent CsCl12 cuboctahedra. All U–Cl bond lengths are 2.63 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one U4+ atom.},

  doi          = {10.17188/1199218},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1199218

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