Materials Data on K2LuAgCl6 by Materials Project

doi:10.17188/1751833

Title: Materials Data on K2LuAgCl6 by Materials Project

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Abstract

K2LuAgCl6 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 LuCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All K–Cl bond lengths are 3.75 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.57 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.73 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Lu3+, and one Ag1+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1111986

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; K2LuAgCl6; Ag-Cl-K-Lu

OSTI Identifier:: 1751833

DOI:: https://doi.org/10.17188/1751833

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                    The Materials Project. Materials Data on K2LuAgCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751833.

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                    The Materials Project. Materials Data on K2LuAgCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751833

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                    The Materials Project. 2020.  
"Materials Data on K2LuAgCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751833.  https://www.osti.gov/servlets/purl/1751833. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1751833,

  title        = {Materials Data on K2LuAgCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2LuAgCl6 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 LuCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All K–Cl bond lengths are 3.75 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.57 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.73 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Lu3+, and one Ag1+ atom.},

  doi          = {10.17188/1751833},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1751833

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