Materials Data on K3NaFeCl6 by Materials Project

doi:10.17188/1288609

Title: Materials Data on K3NaFeCl6 by Materials Project

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Abstract

K3NaFeCl6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six equivalent Cl1- atoms. There are two shorter (3.13 Å) and four longer (3.24 Å) K–Cl bond lengths. Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 octahedra that share faces with two equivalent FeCl6 octahedra. All Na–Cl bond lengths are 2.84 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share faces with two equivalent NaCl6 octahedra. All Fe–Cl bond lengths are 2.52 Å. Cl1- is bonded to three equivalent K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted face and corner-sharing ClK3NaFe square pyramids.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-752477

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; K3NaFeCl6; Cl-Fe-K-Na

OSTI Identifier:: 1288609

DOI:: https://doi.org/10.17188/1288609

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                    The Materials Project. Materials Data on K3NaFeCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288609.

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                    The Materials Project. Materials Data on K3NaFeCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288609

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                    The Materials Project. 2020.  
"Materials Data on K3NaFeCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288609.  https://www.osti.gov/servlets/purl/1288609. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1288609,

  title        = {Materials Data on K3NaFeCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3NaFeCl6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six equivalent Cl1- atoms. There are two shorter (3.13 Å) and four longer (3.24 Å) K–Cl bond lengths. Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 octahedra that share faces with two equivalent FeCl6 octahedra. All Na–Cl bond lengths are 2.84 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share faces with two equivalent NaCl6 octahedra. All Fe–Cl bond lengths are 2.52 Å. Cl1- is bonded to three equivalent K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted face and corner-sharing ClK3NaFe square pyramids.},

  doi          = {10.17188/1288609},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1288609

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