Materials Data on K2ScCuCl6 by Materials Project

doi:10.17188/1738066

Title: Materials Data on K2ScCuCl6 by Materials Project

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Abstract

K2ScCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.56 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.50 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.54 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc3+, and one Cu1+ atom.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1112159

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; K2ScCuCl6; Cl-Cu-K-Sc

OSTI Identifier:: 1738066

DOI:: https://doi.org/10.17188/1738066

Citation Formats


                    The Materials Project. Materials Data on K2ScCuCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738066.

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                    The Materials Project. Materials Data on K2ScCuCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738066

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                    The Materials Project. 2020.  
"Materials Data on K2ScCuCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738066.  https://www.osti.gov/servlets/purl/1738066. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1738066,

  title        = {Materials Data on K2ScCuCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2ScCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.56 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.50 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.54 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc3+, and one Cu1+ atom.},

  doi          = {10.17188/1738066},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1738066

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