Materials Data on K6Na2Fe7O38 by Materials Project

doi:10.17188/1758243

Title: Materials Data on K6Na2Fe7O38 by Materials Project

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Abstract

K6Na2Fe7O38 crystallizes in the trigonal R32 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.64–3.09 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.40 Å) and three longer (2.73 Å) Na–O bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.75–2.22 Å. In the second Fe site, Fe is bonded to six equivalent O atoms to form distorted edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.71–2.16 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Fe atom. In the second O site, O is bonded in a 3-coordinate geometry to one K and three Fe atoms. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1212659

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; K6Na2Fe7O38; Fe-K-Na-O

OSTI Identifier:: 1758243

DOI:: https://doi.org/10.17188/1758243

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                    The Materials Project. Materials Data on K6Na2Fe7O38 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758243.

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                    The Materials Project. Materials Data on K6Na2Fe7O38 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758243

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                    The Materials Project. 2020.  
"Materials Data on K6Na2Fe7O38 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758243.  https://www.osti.gov/servlets/purl/1758243. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758243,

  title        = {Materials Data on K6Na2Fe7O38 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K6Na2Fe7O38 crystallizes in the trigonal R32 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.64–3.09 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.40 Å) and three longer (2.73 Å) Na–O bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.75–2.22 Å. In the second Fe site, Fe is bonded to six equivalent O atoms to form distorted edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.71–2.16 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Fe atom. In the second O site, O is bonded in a 3-coordinate geometry to one K and three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two Fe and one O atom. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Fe atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one K, one Na, and one O atom. The O–O bond length is 1.44 Å. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.},

  doi          = {10.17188/1758243},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1758243

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