Materials Data on K3NaFeCl6 by Materials Project

doi:10.17188/1284557

Title: Materials Data on K3NaFeCl6 by Materials Project

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Abstract

K3NaFeCl6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 octahedra that share faces with two equivalent FeCl6 octahedra. There are four shorter (2.84 Å) and two longer (2.98 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent Cl1- atoms. Both K–Cl bond lengths are 2.97 Å. Na1+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both Na–Cl bond lengths are 2.46 Å. Fe2+ is bonded to six Cl1- atoms to form distorted FeCl6 octahedra that share faces with two equivalent KCl6 octahedra. There are four shorter (2.39 Å) and two longer (2.71 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two K1+ and one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+, one Na1+, and one Fe2+ atom.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-690672

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:: 1284557

DOI:: https://doi.org/10.17188/1284557

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                    The Materials Project. Materials Data on K3NaFeCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1284557.

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                    The Materials Project. Materials Data on K3NaFeCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284557

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                    The Materials Project. 2020.  
"Materials Data on K3NaFeCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284557.  https://www.osti.gov/servlets/purl/1284557. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1284557,

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

  author       = {The Materials Project},

  abstractNote = {K3NaFeCl6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 octahedra that share faces with two equivalent FeCl6 octahedra. There are four shorter (2.84 Å) and two longer (2.98 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent Cl1- atoms. Both K–Cl bond lengths are 2.97 Å. Na1+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both Na–Cl bond lengths are 2.46 Å. Fe2+ is bonded to six Cl1- atoms to form distorted FeCl6 octahedra that share faces with two equivalent KCl6 octahedra. There are four shorter (2.39 Å) and two longer (2.71 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two K1+ and one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+, one Na1+, and one Fe2+ atom.},

  doi          = {10.17188/1284557},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1284557

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