Materials Data on LiMg5 by Materials Project

doi:10.17188/1680651

Title: Materials Data on LiMg5 by Materials Project

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Abstract

LiMg5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to ten Mg atoms. There are a spread of Li–Mg bond distances ranging from 3.11–3.16 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with eighteen MgLi2Mg10 cuboctahedra, edges with twelve MgLi3Mg9 cuboctahedra, and faces with seventeen MgLi2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.23 Å. In the second Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form a mixture of distorted corner, edge, and face-sharing MgLi3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.23 Å. In the third Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form a mixture of distorted corner, edge, and face-sharing MgLi2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. In the fourth Mg site, Mg is bonded to one Li and eleven Mg atoms to form a mixture of distorted corner, edge, and face-sharing MgLiMg11 cuboctahedra. Theremore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1094609

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; LiMg5; Li-Mg

OSTI Identifier:: 1680651

DOI:: https://doi.org/10.17188/1680651

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                    The Materials Project. Materials Data on LiMg5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680651.

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                    The Materials Project. Materials Data on LiMg5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680651

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                    The Materials Project. 2020.  
"Materials Data on LiMg5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680651.  https://www.osti.gov/servlets/purl/1680651. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1680651,

  title        = {Materials Data on LiMg5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiMg5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to ten Mg atoms. There are a spread of Li–Mg bond distances ranging from 3.11–3.16 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with eighteen MgLi2Mg10 cuboctahedra, edges with twelve MgLi3Mg9 cuboctahedra, and faces with seventeen MgLi2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.23 Å. In the second Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form a mixture of distorted corner, edge, and face-sharing MgLi3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.23 Å. In the third Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form a mixture of distorted corner, edge, and face-sharing MgLi2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. In the fourth Mg site, Mg is bonded to one Li and eleven Mg atoms to form a mixture of distorted corner, edge, and face-sharing MgLiMg11 cuboctahedra. There are two shorter (3.15 Å) and two longer (3.23 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form a mixture of distorted corner, edge, and face-sharing MgLi2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å.},

  doi          = {10.17188/1680651},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1680651

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