Materials Data on Ba(AsPd)2 by Materials Project

doi:10.17188/1307985

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

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Abstract

BaPd2As2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.49 Å. Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.59 Å. As3- is bonded in a 10-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and two equivalent As3- atoms. There are one shorter (2.70 Å) and one longer (3.10 Å) As–As bond lengths.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-8237

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(AsPd)2; As-Ba-Pd

OSTI Identifier:: 1307985

DOI:: https://doi.org/10.17188/1307985

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                    The Materials Project. Materials Data on Ba(AsPd)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1307985.

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                    The Materials Project. Materials Data on Ba(AsPd)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1307985

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                    The Materials Project. 2020.  
"Materials Data on Ba(AsPd)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1307985.  https://www.osti.gov/servlets/purl/1307985. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1307985,

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

  author       = {The Materials Project},

  abstractNote = {BaPd2As2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.49 Å. Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.59 Å. As3- is bonded in a 10-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and two equivalent As3- atoms. There are one shorter (2.70 Å) and one longer (3.10 Å) As–As bond lengths.},

  doi          = {10.17188/1307985},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1307985

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Materials Data on Ba(AsPd)2 by Materials Project

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BaPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.50 Å. Pd2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing PdAs4 tetrahedra. All Pd–As bond lengths are 2.59 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.82 Å.
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