Materials Data on Mg5Ga by Materials Project

doi:10.17188/1663838

Title: Materials Data on Mg5Ga by Materials Project

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Abstract

Mg5Ga crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and two equivalent Ga atoms to form distorted MgMg6Ga2 cuboctahedra that share corners with fourteen MgMg6Ga2 cuboctahedra, edges with eight MgMg10Ga2 cuboctahedra, and faces with eight MgMg6Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.21 Å. Both Mg–Ga bond lengths are 3.04 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ga atoms to form distorted MgMg9Ga3 cuboctahedra that share corners with twelve MgMg6Ga2 cuboctahedra, edges with ten MgMg10Ga2 cuboctahedra, and faces with twelve MgMg6Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.13 Å. There are two shorter (3.15 Å) and one longer (3.25 Å) Mg–Ga bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.25 Å. Both Mg–Ga bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded in a distorted single-bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-05

Other Number(s):: mp-1094612

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; Mg5Ga; Ga-Mg

OSTI Identifier:: 1663838

DOI:: https://doi.org/10.17188/1663838

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                    The Materials Project. Materials Data on Mg5Ga by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1663838.

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                    The Materials Project. Materials Data on Mg5Ga by Materials Project.  United States.  doi:https://doi.org/10.17188/1663838

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                    The Materials Project. 2020.  
"Materials Data on Mg5Ga by Materials Project".  United States.  doi:https://doi.org/10.17188/1663838.  https://www.osti.gov/servlets/purl/1663838. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1663838,

  title        = {Materials Data on Mg5Ga by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg5Ga crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and two equivalent Ga atoms to form distorted MgMg6Ga2 cuboctahedra that share corners with fourteen MgMg6Ga2 cuboctahedra, edges with eight MgMg10Ga2 cuboctahedra, and faces with eight MgMg6Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.21 Å. Both Mg–Ga bond lengths are 3.04 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ga atoms to form distorted MgMg9Ga3 cuboctahedra that share corners with twelve MgMg6Ga2 cuboctahedra, edges with ten MgMg10Ga2 cuboctahedra, and faces with twelve MgMg6Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.13 Å. There are two shorter (3.15 Å) and one longer (3.25 Å) Mg–Ga bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.25 Å. Both Mg–Ga bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Ga atom. Both Mg–Mg bond lengths are 3.09 Å. The Mg–Ga bond length is 3.01 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Ga2 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Ga bond lengths are 3.14 Å. Ga is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ga atoms. Both Ga–Ga bond lengths are 3.11 Å.},

  doi          = {10.17188/1663838},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1663838

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