Materials Data on Mg3As2 by Materials Project

doi:10.17188/1195087

Title: Materials Data on Mg3As2 by Materials Project

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Abstract

Mg3As2 is Spinel-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Mg2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing MgAs4 tetrahedra. There are a spread of Mg–As bond distances ranging from 2.63–2.74 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing AsMg6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. In the second As3- site, As3- is bonded to six equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing AsMg6 octahedra. The corner-sharing octahedral tilt angles are 60°.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1990

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; Mg3As2; As-Mg

OSTI Identifier:: 1195087

DOI:: https://doi.org/10.17188/1195087

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                    The Materials Project. Materials Data on Mg3As2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195087.

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                    The Materials Project. Materials Data on Mg3As2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1195087

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                    The Materials Project. 2020.  
"Materials Data on Mg3As2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1195087.  https://www.osti.gov/servlets/purl/1195087. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1195087,

  title        = {Materials Data on Mg3As2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg3As2 is Spinel-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Mg2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing MgAs4 tetrahedra. There are a spread of Mg–As bond distances ranging from 2.63–2.74 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing AsMg6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. In the second As3- site, As3- is bonded to six equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing AsMg6 octahedra. The corner-sharing octahedral tilt angles are 60°.},

  doi          = {10.17188/1195087},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1195087

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