Materials Data on Mg13Au41 by Materials Project

doi:10.17188/1204815

Title: Materials Data on Mg13Au41 by Materials Project

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Abstract

Mg13Au41 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to twelve Au+0.63- atoms to form a mixture of corner and face-sharing MgAu12 cuboctahedra. There are six shorter (2.92 Å) and six longer (2.93 Å) Mg–Au bond lengths. In the second Mg2+ site, Mg2+ is bonded to twelve Au+0.63- atoms to form a mixture of corner, edge, and face-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.92–2.96 Å. In the third Mg2+ site, Mg2+ is bonded to twelve Au+0.63- atoms to form a mixture of corner, edge, and face-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.96 Å. In the fourth Mg2+ site, Mg2+ is bonded to twelve Au+0.63- atoms to form a mixture of corner, edge, and face-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.96 Å. There are eight inequivalent Au+0.63- sites. In the first Au+0.63- site, Au+0.63- is bonded in a distorted square co-planar geometry to four Mg2+ atoms. In the second Au+0.63- site, Au+0.63- is bonded in a distorted square co-planar geometry to four Mg2+more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-30407

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; Mg13Au41; Au-Mg

OSTI Identifier:: 1204815

DOI:: https://doi.org/10.17188/1204815

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                    The Materials Project. Materials Data on Mg13Au41 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204815.

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                    The Materials Project. Materials Data on Mg13Au41 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204815

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                    The Materials Project. 2020.  
"Materials Data on Mg13Au41 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204815.  https://www.osti.gov/servlets/purl/1204815. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1204815,

  title        = {Materials Data on Mg13Au41 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg13Au41 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to twelve Au+0.63- atoms to form a mixture of corner and face-sharing MgAu12 cuboctahedra. There are six shorter (2.92 Å) and six longer (2.93 Å) Mg–Au bond lengths. In the second Mg2+ site, Mg2+ is bonded to twelve Au+0.63- atoms to form a mixture of corner, edge, and face-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.92–2.96 Å. In the third Mg2+ site, Mg2+ is bonded to twelve Au+0.63- atoms to form a mixture of corner, edge, and face-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.96 Å. In the fourth Mg2+ site, Mg2+ is bonded to twelve Au+0.63- atoms to form a mixture of corner, edge, and face-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.96 Å. There are eight inequivalent Au+0.63- sites. In the first Au+0.63- site, Au+0.63- is bonded in a distorted square co-planar geometry to four Mg2+ atoms. In the second Au+0.63- site, Au+0.63- is bonded in a distorted square co-planar geometry to four Mg2+ atoms. In the third Au+0.63- site, Au+0.63- is bonded to four Mg2+ atoms to form a mixture of distorted corner and edge-sharing AuMg4 cuboctahedra. In the fourth Au+0.63- site, Au+0.63- is bonded to four Mg2+ atoms to form a mixture of distorted corner and edge-sharing AuMg4 cuboctahedra. In the fifth Au+0.63- site, Au+0.63- is bonded in a distorted see-saw-like geometry to four Mg2+ atoms. In the sixth Au+0.63- site, Au+0.63- is bonded in a distorted trigonal planar geometry to three equivalent Mg2+ atoms. In the seventh Au+0.63- site, Au+0.63- is bonded in a 12-coordinate geometry to three Mg2+ atoms. In the eighth Au+0.63- site, Au+0.63- is bonded in a distorted see-saw-like geometry to four Mg2+ atoms.},

  doi          = {10.17188/1204815},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204815

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