Materials Data on Mg2Sb by Materials Project

doi:10.17188/1675812

Title: Materials Data on Mg2Sb by Materials Project

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Abstract

Mg2Sb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent SbMg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent SbMg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.19 Å) and six longer (3.31 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Sb atoms to form distorted MgMg9Sb3 cuboctahedra that share corners with six equivalent SbMg6 cuboctahedra, corners with eighteen MgMg9Sb3 cuboctahedra, edges with six equivalent SbMg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.31 Å. All Mg–Sb bond lengths are 3.26 Å. In the third Mg site, Mg is bonded to six equivalent Sb atoms to form distorted MgSb6 cuboctahedra that share corners with twelve equivalent MgMg9Sb3 cuboctahedra, edges with six equivalent MgSb6 cuboctahedra, and faces with two equivalent MgMg9Sb3 cuboctahedra. All Mg–Sb bond lengths are 3.22 Å. Sb is bonded to six Mg atoms to form distortedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1094507

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; Mg2Sb; Mg-Sb

OSTI Identifier:: 1675812

DOI:: https://doi.org/10.17188/1675812

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                    The Materials Project. Materials Data on Mg2Sb by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1675812.

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                    The Materials Project. Materials Data on Mg2Sb by Materials Project.  United States.  doi:https://doi.org/10.17188/1675812

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                    The Materials Project. 2020.  
"Materials Data on Mg2Sb by Materials Project".  United States.  doi:https://doi.org/10.17188/1675812.  https://www.osti.gov/servlets/purl/1675812. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1675812,

  title        = {Materials Data on Mg2Sb by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg2Sb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent SbMg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent SbMg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.19 Å) and six longer (3.31 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Sb atoms to form distorted MgMg9Sb3 cuboctahedra that share corners with six equivalent SbMg6 cuboctahedra, corners with eighteen MgMg9Sb3 cuboctahedra, edges with six equivalent SbMg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.31 Å. All Mg–Sb bond lengths are 3.26 Å. In the third Mg site, Mg is bonded to six equivalent Sb atoms to form distorted MgSb6 cuboctahedra that share corners with twelve equivalent MgMg9Sb3 cuboctahedra, edges with six equivalent MgSb6 cuboctahedra, and faces with two equivalent MgMg9Sb3 cuboctahedra. All Mg–Sb bond lengths are 3.22 Å. Sb is bonded to six Mg atoms to form distorted SbMg6 cuboctahedra that share corners with six equivalent SbMg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent MgMg9Sb3 cuboctahedra, edges with six equivalent SbMg6 cuboctahedra, a faceface with one MgMg12 cuboctahedra, and a faceface with one SbMg6 cuboctahedra.},

  doi          = {10.17188/1675812},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1675812

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