Materials Data on Mn3Au by Materials Project

doi:10.17188/1279899

Title: Materials Data on Mn3Au by Materials Project

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Abstract

Mn3Au crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to one Mn and four equivalent Au atoms. The Mn–Mn bond length is 2.99 Å. All Mn–Au bond lengths are 2.76 Å. In the second Mn site, Mn is bonded in a distorted water-like geometry to two equivalent Mn and two equivalent Au atoms. Both Mn–Mn bond lengths are 2.69 Å. Both Mn–Au bond lengths are 2.69 Å. In the third Mn site, Mn is bonded in a 9-coordinate geometry to four equivalent Au atoms. All Mn–Au bond lengths are 2.73 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn and four equivalent Au atoms. All Mn–Au bond lengths are 3.12 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a distorted body-centered cubic geometry to eight Mn atoms. In the second Au site, Au is bonded in a distorted body-centered cubic geometry to twelve Mn atoms.

Authors:: The Materials Project

Publication Date:: Mon Aug 03 00:00:00 EDT 2020

Other Number(s):: mp-640079

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; Mn3Au; Au-Mn

OSTI Identifier:: 1279899

DOI:: https://doi.org/10.17188/1279899

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                    The Materials Project. Materials Data on Mn3Au by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279899.

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                    The Materials Project. Materials Data on Mn3Au by Materials Project.  United States.  doi:https://doi.org/10.17188/1279899

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                    The Materials Project. 2020.  
"Materials Data on Mn3Au by Materials Project".  United States.  doi:https://doi.org/10.17188/1279899.  https://www.osti.gov/servlets/purl/1279899. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1279899,

  title        = {Materials Data on Mn3Au by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn3Au crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to one Mn and four equivalent Au atoms. The Mn–Mn bond length is 2.99 Å. All Mn–Au bond lengths are 2.76 Å. In the second Mn site, Mn is bonded in a distorted water-like geometry to two equivalent Mn and two equivalent Au atoms. Both Mn–Mn bond lengths are 2.69 Å. Both Mn–Au bond lengths are 2.69 Å. In the third Mn site, Mn is bonded in a 9-coordinate geometry to four equivalent Au atoms. All Mn–Au bond lengths are 2.73 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn and four equivalent Au atoms. All Mn–Au bond lengths are 3.12 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a distorted body-centered cubic geometry to eight Mn atoms. In the second Au site, Au is bonded in a distorted body-centered cubic geometry to twelve Mn atoms.},

  doi          = {10.17188/1279899},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Aug 03 00:00:00 EDT 2020},

  month        = {Mon Aug 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1279899

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