Materials Data on ReAu3 by Materials Project

doi:10.17188/1314567

Title: Materials Data on ReAu3 by Materials Project

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Abstract

ReAu3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Re3+ is bonded to twelve Au1- atoms to form ReAu12 cuboctahedra that share corners with four equivalent ReAu12 cuboctahedra, corners with twenty-four AuRe4Au4 cuboctahedra, edges with eight equivalent ReAu12 cuboctahedra, edges with eight equivalent AuRe4Au4 cuboctahedra, faces with four equivalent ReAu12 cuboctahedra, and faces with six equivalent AuRe4Au8 cuboctahedra. There are eight shorter (2.86 Å) and four longer (2.98 Å) Re–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to four equivalent Re3+ and four equivalent Au1- atoms to form distorted AuRe4Au4 cuboctahedra that share corners with eight equivalent ReAu12 cuboctahedra, corners with sixteen AuRe4Au4 cuboctahedra, edges with four equivalent ReAu12 cuboctahedra, edges with sixteen AuRe4Au4 cuboctahedra, and faces with six equivalent AuRe4Au4 cuboctahedra. All Au–Au bond lengths are 2.86 Å. In the second Au1- site, Au1- is bonded to four equivalent Re3+ and eight equivalent Au1- atoms to form AuRe4Au8 cuboctahedra that share corners with eight equivalent ReAu12 cuboctahedra, corners with twenty AuRe4Au4 cuboctahedra, edges with sixteen AuRe4Au4 cuboctahedra, faces with four equivalent AuRe4Au8 cuboctahedra, and faces with six equivalent ReAu12 cuboctahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-974584

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; ReAu3; Au-Re

OSTI Identifier:: 1314567

DOI:: https://doi.org/10.17188/1314567

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                    The Materials Project. Materials Data on ReAu3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1314567.

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                    The Materials Project. Materials Data on ReAu3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1314567

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                    The Materials Project. 2020.  
"Materials Data on ReAu3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1314567.  https://www.osti.gov/servlets/purl/1314567. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1314567,

  title        = {Materials Data on ReAu3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ReAu3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Re3+ is bonded to twelve Au1- atoms to form ReAu12 cuboctahedra that share corners with four equivalent ReAu12 cuboctahedra, corners with twenty-four AuRe4Au4 cuboctahedra, edges with eight equivalent ReAu12 cuboctahedra, edges with eight equivalent AuRe4Au4 cuboctahedra, faces with four equivalent ReAu12 cuboctahedra, and faces with six equivalent AuRe4Au8 cuboctahedra. There are eight shorter (2.86 Å) and four longer (2.98 Å) Re–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to four equivalent Re3+ and four equivalent Au1- atoms to form distorted AuRe4Au4 cuboctahedra that share corners with eight equivalent ReAu12 cuboctahedra, corners with sixteen AuRe4Au4 cuboctahedra, edges with four equivalent ReAu12 cuboctahedra, edges with sixteen AuRe4Au4 cuboctahedra, and faces with six equivalent AuRe4Au4 cuboctahedra. All Au–Au bond lengths are 2.86 Å. In the second Au1- site, Au1- is bonded to four equivalent Re3+ and eight equivalent Au1- atoms to form AuRe4Au8 cuboctahedra that share corners with eight equivalent ReAu12 cuboctahedra, corners with twenty AuRe4Au4 cuboctahedra, edges with sixteen AuRe4Au4 cuboctahedra, faces with four equivalent AuRe4Au8 cuboctahedra, and faces with six equivalent ReAu12 cuboctahedra.},

  doi          = {10.17188/1314567},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1314567

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