Materials Data on K3Na(FeO4)2 by Materials Project

doi:10.17188/1193411

Title: Materials Data on K3Na(FeO4)2 by Materials Project

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Abstract

K3Na(FeO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.97 Å. In the second K site, K is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.65–3.17 Å. Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with six equivalent FeO4 tetrahedra. All Na–O bond lengths are 2.38 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.64 Å) and three longer (1.67 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four K, one Na, and one Fe atom. In the second O site, O is bonded in a distorted linear geometry to one K and one Fe atom.

Publication Date:: Tue Jul 14 04:00:00 UTC 2020

Other Number(s):: mp-18730

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Fe-K-Na-O; K3Na(FeO4)2; crystal structure

OSTI Identifier:: 1193411

DOI:: https://doi.org/10.17188/1193411

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                    Materials Data on K3Na(FeO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193411.

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                    Materials Data on K3Na(FeO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193411

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                    2020.  
"Materials Data on K3Na(FeO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193411.  https://www.osti.gov/servlets/purl/1193411. Pub date:Tue Jul 14 04:00:00 UTC 2020

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@article{osti_1193411,

  title        = {Materials Data on K3Na(FeO4)2 by Materials Project},

  
  abstractNote = {K3Na(FeO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.97 Å. In the second K site, K is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.65–3.17 Å. Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with six equivalent FeO4 tetrahedra. All Na–O bond lengths are 2.38 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.64 Å) and three longer (1.67 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four K, one Na, and one Fe atom. In the second O site, O is bonded in a distorted linear geometry to one K and one Fe atom.},

  doi          = {10.17188/1193411},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 04:00:00 UTC 2020},

  month        = {Tue Jul 14 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1193411

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