Materials Data on KCr2Fe(HO4)2 by Materials Project

doi:10.17188/1748685

Title: Materials Data on KCr2Fe(HO4)2 by Materials Project

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Abstract

KCr2Fe(HO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.18 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent FeH2O4 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Cr–O bond distances ranging from 1.61–1.73 Å. Fe3+ is bonded to two equivalent H1+ and four equivalent O2- atoms to form FeH2O4 octahedra that share corners with four equivalent CrO4 tetrahedra. Both Fe–H bond lengths are 1.75 Å. All Fe–O bond lengths are 1.93 Å. H1+ is bonded in a single-bond geometry to one Fe3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr5+ atom.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1211729

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; KCr2Fe(HO4)2; Cr-Fe-H-K-O

OSTI Identifier:: 1748685

DOI:: https://doi.org/10.17188/1748685

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                    The Materials Project. Materials Data on KCr2Fe(HO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748685.

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                    The Materials Project. Materials Data on KCr2Fe(HO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748685

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                    The Materials Project. 2020.  
"Materials Data on KCr2Fe(HO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748685.  https://www.osti.gov/servlets/purl/1748685. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1748685,

  title        = {Materials Data on KCr2Fe(HO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KCr2Fe(HO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.18 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent FeH2O4 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Cr–O bond distances ranging from 1.61–1.73 Å. Fe3+ is bonded to two equivalent H1+ and four equivalent O2- atoms to form FeH2O4 octahedra that share corners with four equivalent CrO4 tetrahedra. Both Fe–H bond lengths are 1.75 Å. All Fe–O bond lengths are 1.93 Å. H1+ is bonded in a single-bond geometry to one Fe3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr5+ atom.},

  doi          = {10.17188/1748685},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1748685

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