Materials Data on K2NaSmCl6 by Materials Project

doi:10.17188/1652366

Title: Materials Data on K2NaSmCl6 by Materials Project

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Abstract

K2NaSmCl6 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 SmCl6 octahedra. All K–Cl bond lengths are 3.84 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent SmCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.74 Å. Sm3+ is bonded to six equivalent Cl1- atoms to form SmCl6 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 Sm–Cl bond lengths are 2.69 Å. Cl1- is bonded in a linear geometry to four equivalent K1+, one Na1+, and one Sm3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-1111223

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; K2NaSmCl6; Cl-K-Na-Sm

OSTI Identifier:: 1652366

DOI:: https://doi.org/10.17188/1652366

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                    The Materials Project. Materials Data on K2NaSmCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652366.

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                    The Materials Project. Materials Data on K2NaSmCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652366

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                    The Materials Project. 2020.  
"Materials Data on K2NaSmCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652366.  https://www.osti.gov/servlets/purl/1652366. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1652366,

  title        = {Materials Data on K2NaSmCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2NaSmCl6 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 SmCl6 octahedra. All K–Cl bond lengths are 3.84 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent SmCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.74 Å. Sm3+ is bonded to six equivalent Cl1- atoms to form SmCl6 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 Sm–Cl bond lengths are 2.69 Å. Cl1- is bonded in a linear geometry to four equivalent K1+, one Na1+, and one Sm3+ atom.},

  doi          = {10.17188/1652366},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1652366

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