Materials Data on K2NaErCl6 by Materials Project

doi:10.17188/1684392

Title: Materials Data on K2NaErCl6 by Materials Project

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Abstract

K2NaErCl6 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 NaCl6 octahedra, and faces with four equivalent ErCl6 octahedra. All K–Cl bond lengths are 3.78 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 KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.73 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 KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Cl bond lengths are 2.60 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Er3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1111647

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; K2NaErCl6; Cl-Er-K-Na

OSTI Identifier:: 1684392

DOI:: https://doi.org/10.17188/1684392

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                    The Materials Project. Materials Data on K2NaErCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684392.

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                    The Materials Project. Materials Data on K2NaErCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684392

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                    The Materials Project. 2020.  
"Materials Data on K2NaErCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684392.  https://www.osti.gov/servlets/purl/1684392. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1684392,

  title        = {Materials Data on K2NaErCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2NaErCl6 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 NaCl6 octahedra, and faces with four equivalent ErCl6 octahedra. All K–Cl bond lengths are 3.78 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 KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.73 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 KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Cl bond lengths are 2.60 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Er3+ atom.},

  doi          = {10.17188/1684392},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1684392

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