Materials Data on AlCrFeO4 by Materials Project

doi:10.17188/1686044

Title: Materials Data on AlCrFeO4 by Materials Project

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Abstract

FeCrAlO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent AlO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are two shorter (2.02 Å) and two longer (2.04 Å) Fe–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with four equivalent CrO6 octahedra. There is two shorter (1.92 Å) and four longer (1.96 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr3+, one Fe2+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1229097

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; AlCrFeO4; Al-Cr-Fe-O

OSTI Identifier:: 1686044

DOI:: https://doi.org/10.17188/1686044

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                    The Materials Project. Materials Data on AlCrFeO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1686044.

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                    The Materials Project. Materials Data on AlCrFeO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686044

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                    The Materials Project. 2020.  
"Materials Data on AlCrFeO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686044.  https://www.osti.gov/servlets/purl/1686044. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1686044,

  title        = {Materials Data on AlCrFeO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeCrAlO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent AlO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are two shorter (2.02 Å) and two longer (2.04 Å) Fe–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with four equivalent CrO6 octahedra. There is two shorter (1.92 Å) and four longer (1.96 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr3+, one Fe2+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+, one Fe2+, and two equivalent Al3+ atoms.},

  doi          = {10.17188/1686044},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1686044

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