Materials Data on Cr4Fe2O19 by Materials Project

doi:10.17188/1747228

Title: Materials Data on Cr4Fe2O19 by Materials Project

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Abstract

Cr4Fe2O19 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Cr4Fe2O19 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of Cr–O bond distances ranging from 1.60–1.76 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.10more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1196629

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; Cr4Fe2O19; Cr-Fe-O

OSTI Identifier:: 1747228

DOI:: https://doi.org/10.17188/1747228

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                    The Materials Project. Materials Data on Cr4Fe2O19 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1747228.

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                    The Materials Project. Materials Data on Cr4Fe2O19 by Materials Project.  United States.  doi:https://doi.org/10.17188/1747228

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                    The Materials Project. 2020.  
"Materials Data on Cr4Fe2O19 by Materials Project".  United States.  doi:https://doi.org/10.17188/1747228.  https://www.osti.gov/servlets/purl/1747228. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1747228,

  title        = {Materials Data on Cr4Fe2O19 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr4Fe2O19 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Cr4Fe2O19 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of Cr–O bond distances ranging from 1.60–1.76 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Cr and one Fe atom. In the second O site, O is bonded in a single-bond geometry to one Cr atom. In the third O site, O is bonded in a single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the seventh O site, O is bonded in a single-bond geometry to one Cr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent Cr atoms. In the tenth O site, O is bonded in a single-bond geometry to one Cr atom.},

  doi          = {10.17188/1747228},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1747228

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