Materials Data on BaAu5 by Materials Project

doi:10.17188/1204779

Title: Materials Data on BaAu5 by Materials Project

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Abstract

BaAu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to eighteen Au+0.40- atoms. There are six shorter (3.43 Å) and twelve longer (3.74 Å) Ba–Au bond lengths. There are two inequivalent Au+0.40- sites. In the first Au+0.40- site, Au+0.40- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and six equivalent Au+0.40- atoms. All Au–Au bond lengths are 2.85 Å. In the second Au+0.40- site, Au+0.40- is bonded to four equivalent Ba2+ and eight Au+0.40- atoms to form a mixture of edge, face, and corner-sharing AuBa4Au8 cuboctahedra. All Au–Au bond lengths are 2.97 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-30364

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; BaAu5; Au-Ba

OSTI Identifier:: 1204779

DOI:: https://doi.org/10.17188/1204779

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                    The Materials Project. Materials Data on BaAu5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204779.

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                    The Materials Project. Materials Data on BaAu5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204779

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                    The Materials Project. 2020.  
"Materials Data on BaAu5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204779.  https://www.osti.gov/servlets/purl/1204779. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1204779,

  title        = {Materials Data on BaAu5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaAu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to eighteen Au+0.40- atoms. There are six shorter (3.43 Å) and twelve longer (3.74 Å) Ba–Au bond lengths. There are two inequivalent Au+0.40- sites. In the first Au+0.40- site, Au+0.40- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and six equivalent Au+0.40- atoms. All Au–Au bond lengths are 2.85 Å. In the second Au+0.40- site, Au+0.40- is bonded to four equivalent Ba2+ and eight Au+0.40- atoms to form a mixture of edge, face, and corner-sharing AuBa4Au8 cuboctahedra. All Au–Au bond lengths are 2.97 Å.},

  doi          = {10.17188/1204779},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1204779

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