Materials Data on Al2Cr2O7 by Materials Project

doi:10.17188/1320494

Title: Materials Data on Al2Cr2O7 by Materials Project

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Abstract

Cr2Al2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Cr–O bond lengths are 1.95 Å. Al3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.06 Å) and six longer (2.18 Å) Al–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Al3+ atoms to form OAl4 tetrahedra that share corners with sixteen OAl4 tetrahedra and edges with six equivalent OAl2Cr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Cr4+ and two equivalent Al3+ atoms to form a mixture of corner and edge-sharing OAl2Cr2 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mvc-3246

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; Al2Cr2O7; Al-Cr-O

OSTI Identifier:: 1320494

DOI:: https://doi.org/10.17188/1320494

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                    The Materials Project. Materials Data on Al2Cr2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320494.

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                    The Materials Project. Materials Data on Al2Cr2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320494

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                    The Materials Project. 2020.  
"Materials Data on Al2Cr2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320494.  https://www.osti.gov/servlets/purl/1320494. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1320494,

  title        = {Materials Data on Al2Cr2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr2Al2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Cr–O bond lengths are 1.95 Å. Al3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.06 Å) and six longer (2.18 Å) Al–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Al3+ atoms to form OAl4 tetrahedra that share corners with sixteen OAl4 tetrahedra and edges with six equivalent OAl2Cr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Cr4+ and two equivalent Al3+ atoms to form a mixture of corner and edge-sharing OAl2Cr2 tetrahedra.},

  doi          = {10.17188/1320494},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1320494

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