Materials Data on Cs2NaUCl6 by Materials Project

doi:10.17188/1199241

Title: Materials Data on Cs2NaUCl6 by Materials Project

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Abstract

Cs2NaUCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent UCl6 octahedra. All Cs–Cl bond lengths are 3.92 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent UCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.80 Å. U3+ is bonded to six equivalent Cl1- atoms to form UCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–Cl bond lengths are 2.74 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one U3+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-23108

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; Cs2NaUCl6; Cl-Cs-Na-U

OSTI Identifier:: 1199241

DOI:: https://doi.org/10.17188/1199241

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                    The Materials Project. Materials Data on Cs2NaUCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199241.

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                    The Materials Project. Materials Data on Cs2NaUCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199241

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                    The Materials Project. 2020.  
"Materials Data on Cs2NaUCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199241.  https://www.osti.gov/servlets/purl/1199241. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1199241,

  title        = {Materials Data on Cs2NaUCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2NaUCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent UCl6 octahedra. All Cs–Cl bond lengths are 3.92 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent UCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.80 Å. U3+ is bonded to six equivalent Cl1- atoms to form UCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–Cl bond lengths are 2.74 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one U3+ atom.},

  doi          = {10.17188/1199241},

  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/10.17188/1199241

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