Materials Data on BaCuAs by Materials Project

doi:10.17188/1316947

Title: Materials Data on BaCuAs by Materials Project

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Abstract

BaCuAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form a mixture of face, edge, and corner-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ba–As bond lengths are 3.43 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.53 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-9898

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; BaCuAs; As-Ba-Cu

OSTI Identifier:: 1316947

DOI:: https://doi.org/10.17188/1316947

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                    The Materials Project. Materials Data on BaCuAs by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316947.

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                    The Materials Project. Materials Data on BaCuAs by Materials Project.  United States.  doi:https://doi.org/10.17188/1316947

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                    The Materials Project. 2020.  
"Materials Data on BaCuAs by Materials Project".  United States.  doi:https://doi.org/10.17188/1316947.  https://www.osti.gov/servlets/purl/1316947. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1316947,

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

  author       = {The Materials Project},

  abstractNote = {BaCuAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form a mixture of face, edge, and corner-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ba–As bond lengths are 3.43 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.53 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent Cu1+ atoms.},

  doi          = {10.17188/1316947},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1316947

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