Materials Data on CuAu4 by Materials Project

doi:10.17188/1689095

Title: Materials Data on CuAu4 by Materials Project

Dataset

Abstract

Au4Cu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Au+0.25- sites. In the first Au+0.25- site, Au+0.25- is bonded in a 12-coordinate geometry to three equivalent Au+0.25- and three equivalent Cu1+ atoms. All Au–Au bond lengths are 2.97 Å. All Au–Cu bond lengths are 2.68 Å. In the second Au+0.25- site, Au+0.25- is bonded to twelve Au+0.25- atoms to form a mixture of corner, edge, and face-sharing AuAu12 cuboctahedra. There are six shorter (2.93 Å) and three longer (2.95 Å) Au–Au bond lengths. Cu1+ is bonded in a distorted hexagonal planar geometry to six equivalent Au+0.25- atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1225742

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; CuAu4; Au-Cu

OSTI Identifier:: 1689095

DOI:: https://doi.org/10.17188/1689095

Citation Formats


                    The Materials Project. Materials Data on CuAu4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1689095.

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                    The Materials Project. Materials Data on CuAu4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1689095

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                    The Materials Project. 2020.  
"Materials Data on CuAu4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1689095.  https://www.osti.gov/servlets/purl/1689095. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1689095,

  title        = {Materials Data on CuAu4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Au4Cu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Au+0.25- sites. In the first Au+0.25- site, Au+0.25- is bonded in a 12-coordinate geometry to three equivalent Au+0.25- and three equivalent Cu1+ atoms. All Au–Au bond lengths are 2.97 Å. All Au–Cu bond lengths are 2.68 Å. In the second Au+0.25- site, Au+0.25- is bonded to twelve Au+0.25- atoms to form a mixture of corner, edge, and face-sharing AuAu12 cuboctahedra. There are six shorter (2.93 Å) and three longer (2.95 Å) Au–Au bond lengths. Cu1+ is bonded in a distorted hexagonal planar geometry to six equivalent Au+0.25- atoms.},

  doi          = {10.17188/1689095},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1689095

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