Materials Data on Mg3In by Materials Project

doi:10.17188/1315897

Title: Materials Data on Mg3In by Materials Project

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Abstract

Mg3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent In atoms to form MgMg8In4 cuboctahedra that share corners with four equivalent MgMg8In4 cuboctahedra, corners with eight equivalent InMg12 cuboctahedra, edges with twenty-four MgMg8In4 cuboctahedra, faces with six equivalent InMg12 cuboctahedra, and faces with twelve MgMg8In4 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. All Mg–In bond lengths are 3.22 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent In atoms to form distorted MgMg8In4 cuboctahedra that share corners with twelve equivalent MgMg8In4 cuboctahedra, edges with eight equivalent InMg12 cuboctahedra, edges with sixteen MgMg8In4 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with fourteen MgMg8In4 cuboctahedra. All Mg–Mg bond lengths are 3.22 Å. All Mg–In bond lengths are 3.19 Å. In is bonded to twelve Mg atoms to form InMg12 cuboctahedra that share corners with four equivalent InMg12 cuboctahedra, corners with eight equivalent MgMg8In4 cuboctahedra, edges with eight equivalent InMg12 cuboctahedra, edges with sixteen equivalent MgMg8In4 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and facesmore » with fourteen MgMg8In4 cuboctahedra.« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-978283

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; Mg3In; In-Mg

OSTI Identifier:: 1315897

DOI:: https://doi.org/10.17188/1315897

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                    The Materials Project. Materials Data on Mg3In by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1315897.

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                    The Materials Project. Materials Data on Mg3In by Materials Project.  United States.  doi:https://doi.org/10.17188/1315897

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                    The Materials Project. 2020.  
"Materials Data on Mg3In by Materials Project".  United States.  doi:https://doi.org/10.17188/1315897.  https://www.osti.gov/servlets/purl/1315897. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1315897,

  title        = {Materials Data on Mg3In by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent In atoms to form MgMg8In4 cuboctahedra that share corners with four equivalent MgMg8In4 cuboctahedra, corners with eight equivalent InMg12 cuboctahedra, edges with twenty-four MgMg8In4 cuboctahedra, faces with six equivalent InMg12 cuboctahedra, and faces with twelve MgMg8In4 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. All Mg–In bond lengths are 3.22 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent In atoms to form distorted MgMg8In4 cuboctahedra that share corners with twelve equivalent MgMg8In4 cuboctahedra, edges with eight equivalent InMg12 cuboctahedra, edges with sixteen MgMg8In4 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with fourteen MgMg8In4 cuboctahedra. All Mg–Mg bond lengths are 3.22 Å. All Mg–In bond lengths are 3.19 Å. In is bonded to twelve Mg atoms to form InMg12 cuboctahedra that share corners with four equivalent InMg12 cuboctahedra, corners with eight equivalent MgMg8In4 cuboctahedra, edges with eight equivalent InMg12 cuboctahedra, edges with sixteen equivalent MgMg8In4 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with fourteen MgMg8In4 cuboctahedra.},

  doi          = {10.17188/1315897},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1315897

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Materials Data on Mg3In by Materials Project

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Mg3In is Uranium Silicide-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four In atoms to form distorted MgMg8In4 cuboctahedra that share corners with two equivalent InMg12 cuboctahedra, corners with thirteen MgMg8In4 cuboctahedra, edges with seven InMg12 cuboctahedra, edges with fourteen MgMg8In4 cuboctahedra, faces with four InMg12 cuboctahedra, and faces with fifteen MgMg8In4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.21 Å. There are a spread of Mg–In bond distances ranging from 3.15–3.21more »« less
Materials Data on Mg3In by Materials Project

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Mg3In crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two In atoms. Both Mg–Mg bond lengths are 3.10 Å. There are one shorter (2.99 Å) and one longer (3.08 Å) Mg–In bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and three In atoms. There are two shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–In bond distancesmore »« less
Materials Data on Mg3In by Materials Project

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Mg3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent In atoms to form distorted MgMg8In4 cuboctahedra that share corners with twelve equivalent MgMg8In4 cuboctahedra, edges with eight equivalent InMg12 cuboctahedra, edges with sixteen equivalent MgMg8In4 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with fourteen equivalent MgMg8In4 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. All Mg–In bond lengths are 3.18 Å. In is bonded to twelve equivalent Mg atoms to form InMg12 cuboctahedra that share corners with twelve equivalent InMg12more »« less
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Mg3In crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent In atoms to form distorted MgMg9In3 cuboctahedra that share corners with six equivalent InMg6 cuboctahedra, corners with twelve equivalent MgMg9In3 cuboctahedra, edges with six equivalent InMg6 cuboctahedra, edges with eighteen MgMg9In3 cuboctahedra, and faces with twelve MgMg9In3 cuboctahedra. There are three shorter (3.13 Å) and six longer (3.32 Å) Mg–Mg bond lengths. All Mg–In bond lengths are 3.15 Å. In the second Mg site, Mg is bonded tomore »« less
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Mg3In is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent In atoms to form distorted MgMg8In4 cuboctahedra that share corners with four equivalent InMg12 cuboctahedra, corners with fourteen equivalent MgMg8In4 cuboctahedra, edges with six equivalent InMg12 cuboctahedra, edges with twelve equivalent MgMg8In4 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with sixteen equivalent MgMg8In4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. There are two shorter (3.17 Å) and two longer (3.21 Å) Mg–In bond lengths. Inmore »« less

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