Materials Data on K2ErCuCl6 by Materials Project

doi:10.17188/1667264

Title: Materials Data on K2ErCuCl6 by Materials Project

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Abstract

K2ErCuCl6 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 ErCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.64 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 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 Er–Cl bond lengths are 2.61 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent ErCl6 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 Er3+, and one Cu1+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-1112164

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; K2ErCuCl6; Cl-Cu-Er-K

OSTI Identifier:: 1667264

DOI:: https://doi.org/10.17188/1667264

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                    The Materials Project. Materials Data on K2ErCuCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1667264.

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                    The Materials Project. Materials Data on K2ErCuCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1667264

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                    The Materials Project. 2020.  
"Materials Data on K2ErCuCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1667264.  https://www.osti.gov/servlets/purl/1667264. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1667264,

  title        = {Materials Data on K2ErCuCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2ErCuCl6 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 ErCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.64 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 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 Er–Cl bond lengths are 2.61 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent ErCl6 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 Er3+, and one Cu1+ atom.},

  doi          = {10.17188/1667264},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1667264

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