Materials Data on Cs2CeCl6 by Materials Project

doi:10.17188/1688010

Title: Materials Data on Cs2CeCl6 by Materials Project

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Abstract

Cs2CeCl6 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 CeCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with three equivalent CeCl6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (3.79 Å) and nine longer (3.89 Å) Cs–Cl bond lengths. Ce4+ is bonded to six equivalent Cl1- atoms to form CeCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and faces with six equivalent CsCl12 cuboctahedra. All Ce–Cl bond lengths are 2.64 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ce4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1101094

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; Cs2CeCl6; Ce-Cl-Cs

OSTI Identifier:: 1688010

DOI:: https://doi.org/10.17188/1688010

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                    The Materials Project. Materials Data on Cs2CeCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1688010.

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                    The Materials Project. Materials Data on Cs2CeCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688010

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                    The Materials Project. 2020.  
"Materials Data on Cs2CeCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1688010.  https://www.osti.gov/servlets/purl/1688010. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1688010,

  title        = {Materials Data on Cs2CeCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2CeCl6 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 CeCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with three equivalent CeCl6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (3.79 Å) and nine longer (3.89 Å) Cs–Cl bond lengths. Ce4+ is bonded to six equivalent Cl1- atoms to form CeCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and faces with six equivalent CsCl12 cuboctahedra. All Ce–Cl bond lengths are 2.64 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ce4+ atom.},

  doi          = {10.17188/1688010},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1688010

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