Materials Data on Ba5As3 by Materials Project

doi:10.17188/1185077

Title: Materials Data on Ba5As3 by Materials Project

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Abstract

Ba5As3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted T-shaped geometry to three equivalent As atoms. There are two shorter (3.31 Å) and one longer (3.35 Å) Ba–As bond lengths. In the second Ba site, Ba is bonded to six equivalent As atoms to form a mixture of distorted edge, face, and corner-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Ba–As bond lengths are 3.53 Å. As is bonded in a 7-coordinate geometry to seven Ba atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-10045

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; Ba5As3; As-Ba

OSTI Identifier:: 1185077

DOI:: https://doi.org/10.17188/1185077

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                    The Materials Project. Materials Data on Ba5As3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1185077.

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                    The Materials Project. Materials Data on Ba5As3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1185077

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                    The Materials Project. 2020.  
"Materials Data on Ba5As3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1185077.  https://www.osti.gov/servlets/purl/1185077. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1185077,

  title        = {Materials Data on Ba5As3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5As3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted T-shaped geometry to three equivalent As atoms. There are two shorter (3.31 Å) and one longer (3.35 Å) Ba–As bond lengths. In the second Ba site, Ba is bonded to six equivalent As atoms to form a mixture of distorted edge, face, and corner-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Ba–As bond lengths are 3.53 Å. As is bonded in a 7-coordinate geometry to seven Ba atoms.},

  doi          = {10.17188/1185077},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1185077

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