Materials Data on CaMg3O4 by Materials Project

doi:10.17188/1651850

Title: Materials Data on CaMg3O4 by Materials Project

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Abstract

CaMg3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.22 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Mg2+ atoms to form OCa2Mg4 octahedra that share corners with six equivalent OCa2Mg4 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.22 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OCa2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site,more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 26 00:00:00 EDT 2017

Other Number(s):: mp-1024043

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; CaMg3O4; Ca-Mg-O

OSTI Identifier:: 1651850

DOI:: https://doi.org/10.17188/1651850

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                    The Materials Project. Materials Data on CaMg3O4 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1651850.

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                    The Materials Project. Materials Data on CaMg3O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651850

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                    The Materials Project. 2017.  
"Materials Data on CaMg3O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651850.  https://www.osti.gov/servlets/purl/1651850. Pub date:Wed Apr 26 00:00:00 EDT 2017

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@article{osti_1651850,

  title        = {Materials Data on CaMg3O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaMg3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.22 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Mg2+ atoms to form OCa2Mg4 octahedra that share corners with six equivalent OCa2Mg4 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.22 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OCa2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Mg2+ atoms to form a mixture of edge and corner-sharing OCa2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Mg2+ atoms to form a mixture of edge and corner-sharing OCa2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1651850},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 26 00:00:00 EDT 2017},

  month        = {Wed Apr 26 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1651850

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