Materials Data on KFeCl4 by Materials Project

doi:10.17188/1202546

Title: Materials Data on KFeCl4 by Materials Project

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Abstract

KFeCl4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.84 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.78 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Fe–Cl bond distances ranging from 2.20–2.22 Å. In the second Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Fe–Cl bond distances ranging from 2.20–2.22 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-08-03

Other Number(s):: mp-28435

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; KFeCl4; Cl-Fe-K

OSTI Identifier:: 1202546

DOI:: https://doi.org/10.17188/1202546

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                    The Materials Project. Materials Data on KFeCl4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202546.

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                    The Materials Project. Materials Data on KFeCl4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202546

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                    The Materials Project. 2020.  
"Materials Data on KFeCl4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202546.  https://www.osti.gov/servlets/purl/1202546. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1202546,

  title        = {Materials Data on KFeCl4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KFeCl4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.84 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.78 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Fe–Cl bond distances ranging from 2.20–2.22 Å. In the second Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Fe–Cl bond distances ranging from 2.20–2.22 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Fe3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and one Fe3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Fe3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Fe3+ atom.},

  doi          = {10.17188/1202546},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1202546

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