Materials Data on Cs2NaErCl6 by Materials Project

doi:10.17188/1276781

Title: Materials Data on Cs2NaErCl6 by Materials Project

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Abstract

Cs2NaErCl6 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 ErCl6 octahedra. All Cs–Cl bond lengths are 3.85 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent ErCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.82 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 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 Er–Cl bond lengths are 2.62 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Er3+ atom.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-580589

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; Cs2NaErCl6; Cl-Cs-Er-Na

OSTI Identifier:: 1276781

DOI:: https://doi.org/10.17188/1276781

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                    The Materials Project. Materials Data on Cs2NaErCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276781.

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                    The Materials Project. Materials Data on Cs2NaErCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276781

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                    The Materials Project. 2020.  
"Materials Data on Cs2NaErCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276781.  https://www.osti.gov/servlets/purl/1276781. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1276781,

  title        = {Materials Data on Cs2NaErCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2NaErCl6 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 ErCl6 octahedra. All Cs–Cl bond lengths are 3.85 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent ErCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.82 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 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 Er–Cl bond lengths are 2.62 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Er3+ atom.},

  doi          = {10.17188/1276781},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276781

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