Materials Data on MgSn3 by Materials Project

doi:10.17188/1746823

Title: Materials Data on MgSn3 by Materials Project

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Abstract

MgSn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Sn atoms to form MgSn12 cuboctahedra that share corners with four equivalent MgSn12 cuboctahedra, edges with eight equivalent MgSn12 cuboctahedra, edges with sixteen equivalent SnMg4Sn8 cuboctahedra, faces with four equivalent MgSn12 cuboctahedra, and faces with eight equivalent SnMg4Sn8 cuboctahedra. There are four shorter (3.26 Å) and eight longer (3.38 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Mg and eight equivalent Sn atoms. All Sn–Sn bond lengths are 3.38 Å. In the second Sn site, Sn is bonded to four equivalent Mg and eight Sn atoms to form distorted SnMg4Sn8 cuboctahedra that share corners with twelve equivalent SnMg4Sn8 cuboctahedra, edges with eight equivalent MgSn12 cuboctahedra, edges with eight equivalent SnMg4Sn8 cuboctahedra, faces with four equivalent MgSn12 cuboctahedra, and faces with ten equivalent SnMg4Sn8 cuboctahedra. All Sn–Sn bond lengths are 3.26 Å.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1094249

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; MgSn3; Mg-Sn

OSTI Identifier:: 1746823

DOI:: https://doi.org/10.17188/1746823

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                    The Materials Project. Materials Data on MgSn3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746823.

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                    The Materials Project. Materials Data on MgSn3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746823

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                    The Materials Project. 2020.  
"Materials Data on MgSn3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746823.  https://www.osti.gov/servlets/purl/1746823. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1746823,

  title        = {Materials Data on MgSn3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgSn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Sn atoms to form MgSn12 cuboctahedra that share corners with four equivalent MgSn12 cuboctahedra, edges with eight equivalent MgSn12 cuboctahedra, edges with sixteen equivalent SnMg4Sn8 cuboctahedra, faces with four equivalent MgSn12 cuboctahedra, and faces with eight equivalent SnMg4Sn8 cuboctahedra. There are four shorter (3.26 Å) and eight longer (3.38 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Mg and eight equivalent Sn atoms. All Sn–Sn bond lengths are 3.38 Å. In the second Sn site, Sn is bonded to four equivalent Mg and eight Sn atoms to form distorted SnMg4Sn8 cuboctahedra that share corners with twelve equivalent SnMg4Sn8 cuboctahedra, edges with eight equivalent MgSn12 cuboctahedra, edges with eight equivalent SnMg4Sn8 cuboctahedra, faces with four equivalent MgSn12 cuboctahedra, and faces with ten equivalent SnMg4Sn8 cuboctahedra. All Sn–Sn bond lengths are 3.26 Å.},

  doi          = {10.17188/1746823},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1746823

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