Materials Data on Ca4Al6O13 by Materials Project

doi:10.17188/1288902

Title: Materials Data on Ca4Al6O13 by Materials Project

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Abstract

Ca4Al6O13 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form distorted CaO4 trigonal pyramids that share corners with six equivalent AlO4 tetrahedra and corners with three equivalent CaO4 trigonal pyramids. There are three shorter (2.28 Å) and one longer (2.37 Å) Ca–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with four equivalent CaO4 trigonal pyramids. All Al–O bond lengths are 1.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Ca2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-7531

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; Ca4Al6O13; Al-Ca-O

OSTI Identifier:: 1288902

DOI:: https://doi.org/10.17188/1288902

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                    The Materials Project. Materials Data on Ca4Al6O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288902.

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                    The Materials Project. Materials Data on Ca4Al6O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288902

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                    The Materials Project. 2020.  
"Materials Data on Ca4Al6O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288902.  https://www.osti.gov/servlets/purl/1288902. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1288902,

  title        = {Materials Data on Ca4Al6O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca4Al6O13 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form distorted CaO4 trigonal pyramids that share corners with six equivalent AlO4 tetrahedra and corners with three equivalent CaO4 trigonal pyramids. There are three shorter (2.28 Å) and one longer (2.37 Å) Ca–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with four equivalent CaO4 trigonal pyramids. All Al–O bond lengths are 1.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Ca2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms.},

  doi          = {10.17188/1288902},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1288902

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