Materials Data on ZrAu4 by Materials Project

doi:10.17188/1192709

Title: Materials Data on ZrAu4 by Materials Project

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Abstract

Au4Zr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to twelve Au1- atoms to form a mixture of edge and face-sharing ZrAu12 cuboctahedra. There are a spread of Zr–Au bond distances ranging from 2.92–3.00 Å. There are four inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 12-coordinate geometry to four equivalent Zr4+ atoms. In the second Au1- site, Au1- is bonded to two equivalent Zr4+ atoms to form distorted corner-sharing AuZr2 cuboctahedra. In the third Au1- site, Au1- is bonded in a 12-coordinate geometry to three equivalent Zr4+ atoms. In the fourth Au1- site, Au1- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-17813

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; ZrAu4; Au-Zr

OSTI Identifier:: 1192709

DOI:: https://doi.org/10.17188/1192709

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                    The Materials Project. Materials Data on ZrAu4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192709.

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                    The Materials Project. Materials Data on ZrAu4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192709

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                    The Materials Project. 2020.  
"Materials Data on ZrAu4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192709.  https://www.osti.gov/servlets/purl/1192709. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1192709,

  title        = {Materials Data on ZrAu4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Au4Zr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to twelve Au1- atoms to form a mixture of edge and face-sharing ZrAu12 cuboctahedra. There are a spread of Zr–Au bond distances ranging from 2.92–3.00 Å. There are four inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 12-coordinate geometry to four equivalent Zr4+ atoms. In the second Au1- site, Au1- is bonded to two equivalent Zr4+ atoms to form distorted corner-sharing AuZr2 cuboctahedra. In the third Au1- site, Au1- is bonded in a 12-coordinate geometry to three equivalent Zr4+ atoms. In the fourth Au1- site, Au1- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms.},

  doi          = {10.17188/1192709},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192709

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