Materials Data on Ba(GaAs)2 by Materials Project

doi:10.17188/1725133

Title: Materials Data on Ba(GaAs)2 by Materials Project

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Abstract

Ba(GaAs)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six As3- atoms to form distorted edge-sharing BaAs6 pentagonal pyramids. There are a spread of Ba–As bond distances ranging from 3.31–3.47 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.54–2.60 Å. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.54–2.59 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form a mixture of distorted edge and corner-sharing AsBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 24–101°. In the second As3- site, As3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form a mixture of distorted edge and corner-sharing AsBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 26–101°.

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1183302

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; Ba(GaAs)2; As-Ba-Ga

OSTI Identifier:: 1725133

DOI:: https://doi.org/10.17188/1725133

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                    The Materials Project. Materials Data on Ba(GaAs)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1725133.

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                    The Materials Project. Materials Data on Ba(GaAs)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1725133

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                    The Materials Project. 2020.  
"Materials Data on Ba(GaAs)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1725133.  https://www.osti.gov/servlets/purl/1725133. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1725133,

  title        = {Materials Data on Ba(GaAs)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(GaAs)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six As3- atoms to form distorted edge-sharing BaAs6 pentagonal pyramids. There are a spread of Ba–As bond distances ranging from 3.31–3.47 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.54–2.60 Å. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.54–2.59 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form a mixture of distorted edge and corner-sharing AsBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 24–101°. In the second As3- site, As3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form a mixture of distorted edge and corner-sharing AsBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 26–101°.},

  doi          = {10.17188/1725133},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1725133

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