Materials Data on MgSc2 by Materials Project

doi:10.17188/1677756

Title: Materials Data on MgSc2 by Materials Project

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Abstract

MgSc2 is Magnesium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to five equivalent Mg and seven Sc atoms to form MgMg5Sc7 cuboctahedra that share corners with six equivalent MgMg5Sc7 cuboctahedra, corners with twelve ScMg4Sc8 cuboctahedra, edges with two equivalent MgMg5Sc7 cuboctahedra, edges with sixteen ScMg4Sc8 cuboctahedra, faces with seven equivalent MgMg5Sc7 cuboctahedra, and faces with thirteen ScMg4Sc8 cuboctahedra. There are two shorter (3.20 Å) and three longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Sc bond distances ranging from 3.24–3.29 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Mg and eight Sc atoms to form ScMg4Sc8 cuboctahedra that share corners with six equivalent MgMg5Sc7 cuboctahedra, corners with twelve ScMg4Sc8 cuboctahedra, edges with nine equivalent MgMg5Sc7 cuboctahedra, edges with nine ScMg4Sc8 cuboctahedra, faces with six equivalent MgMg5Sc7 cuboctahedra, and faces with fourteen ScMg4Sc8 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.18–3.26 Å. In the second Sc site, Sc is bonded to three equivalent Mg and nine Sc atoms to form ScMg3Sc9 cuboctahedra that share corners with six equivalent MgMg5Sc7 cuboctahedra, corners with twelve ScMg4Sc8 cuboctahedra,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1185956

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; MgSc2; Mg-Sc

OSTI Identifier:: 1677756

DOI:: https://doi.org/10.17188/1677756

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                    The Materials Project. Materials Data on MgSc2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677756.

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                    The Materials Project. Materials Data on MgSc2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677756

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                    The Materials Project. 2020.  
"Materials Data on MgSc2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677756.  https://www.osti.gov/servlets/purl/1677756. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1677756,

  title        = {Materials Data on MgSc2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgSc2 is Magnesium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to five equivalent Mg and seven Sc atoms to form MgMg5Sc7 cuboctahedra that share corners with six equivalent MgMg5Sc7 cuboctahedra, corners with twelve ScMg4Sc8 cuboctahedra, edges with two equivalent MgMg5Sc7 cuboctahedra, edges with sixteen ScMg4Sc8 cuboctahedra, faces with seven equivalent MgMg5Sc7 cuboctahedra, and faces with thirteen ScMg4Sc8 cuboctahedra. There are two shorter (3.20 Å) and three longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Sc bond distances ranging from 3.24–3.29 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Mg and eight Sc atoms to form ScMg4Sc8 cuboctahedra that share corners with six equivalent MgMg5Sc7 cuboctahedra, corners with twelve ScMg4Sc8 cuboctahedra, edges with nine equivalent MgMg5Sc7 cuboctahedra, edges with nine ScMg4Sc8 cuboctahedra, faces with six equivalent MgMg5Sc7 cuboctahedra, and faces with fourteen ScMg4Sc8 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.18–3.26 Å. In the second Sc site, Sc is bonded to three equivalent Mg and nine Sc atoms to form ScMg3Sc9 cuboctahedra that share corners with six equivalent MgMg5Sc7 cuboctahedra, corners with twelve ScMg4Sc8 cuboctahedra, edges with seven equivalent MgMg5Sc7 cuboctahedra, edges with eleven ScMg4Sc8 cuboctahedra, faces with seven equivalent MgMg5Sc7 cuboctahedra, and faces with thirteen ScMg4Sc8 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.26 Å) Sc–Sc bond lengths.},

  doi          = {10.17188/1677756},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1677756

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