Materials Data on BaBiAu by Materials Project

doi:10.17188/1205454

Title: Materials Data on BaBiAu by Materials Project

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Abstract

BaAuBi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to six equivalent Au and five equivalent Bi atoms. All Ba–Au bond lengths are 3.75 Å. There are three shorter (3.32 Å) and two longer (3.50 Å) Ba–Bi bond lengths. Au is bonded to six equivalent Ba atoms to form distorted AuBa6 octahedra that share corners with twelve equivalent AuBa6 octahedra, corners with twelve equivalent BiBa5 trigonal bipyramids, edges with six equivalent AuBa6 octahedra, faces with two equivalent AuBa6 octahedra, and faces with six equivalent BiBa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. Bi is bonded to five equivalent Ba atoms to form BiBa5 trigonal bipyramids that share corners with twelve equivalent AuBa6 octahedra, corners with eight equivalent BiBa5 trigonal bipyramids, edges with six equivalent BiBa5 trigonal bipyramids, and faces with six equivalent AuBa6 octahedra. The corner-sharing octahedra tilt angles range from 28–62°.

Authors:: The Materials Project

Publication Date:: 2017-05-11

Other Number(s):: mp-31140

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; BaBiAu; Au-Ba-Bi

OSTI Identifier:: 1205454

DOI:: https://doi.org/10.17188/1205454

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                    The Materials Project. Materials Data on BaBiAu by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1205454.

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                    The Materials Project. Materials Data on BaBiAu by Materials Project.  United States.  doi:https://doi.org/10.17188/1205454

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                    The Materials Project. 2017.  
"Materials Data on BaBiAu by Materials Project".  United States.  doi:https://doi.org/10.17188/1205454.  https://www.osti.gov/servlets/purl/1205454. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1205454,

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

  author       = {The Materials Project},

  abstractNote = {BaAuBi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to six equivalent Au and five equivalent Bi atoms. All Ba–Au bond lengths are 3.75 Å. There are three shorter (3.32 Å) and two longer (3.50 Å) Ba–Bi bond lengths. Au is bonded to six equivalent Ba atoms to form distorted AuBa6 octahedra that share corners with twelve equivalent AuBa6 octahedra, corners with twelve equivalent BiBa5 trigonal bipyramids, edges with six equivalent AuBa6 octahedra, faces with two equivalent AuBa6 octahedra, and faces with six equivalent BiBa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. Bi is bonded to five equivalent Ba atoms to form BiBa5 trigonal bipyramids that share corners with twelve equivalent AuBa6 octahedra, corners with eight equivalent BiBa5 trigonal bipyramids, edges with six equivalent BiBa5 trigonal bipyramids, and faces with six equivalent AuBa6 octahedra. The corner-sharing octahedra tilt angles range from 28–62°.},

  doi          = {10.17188/1205454},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1205454

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