Materials Data on Li2Mg by Materials Project

doi:10.17188/1677784

Title: Materials Data on Li2Mg by Materials Project

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Abstract

MgLi2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to seven equivalent Li and five equivalent Mg atoms. There are a spread of Li–Li bond distances ranging from 2.92–3.17 Å. There are a spread of Li–Mg bond distances ranging from 2.96–3.10 Å. Mg is bonded to ten equivalent Li atoms to form a mixture of distorted face, edge, and corner-sharing MgLi10 cuboctahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1094607

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; Li2Mg; Li-Mg

OSTI Identifier:: 1677784

DOI:: https://doi.org/10.17188/1677784

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                    The Materials Project. Materials Data on Li2Mg by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677784.

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                    The Materials Project. Materials Data on Li2Mg by Materials Project.  United States.  doi:https://doi.org/10.17188/1677784

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                    The Materials Project. 2020.  
"Materials Data on Li2Mg by Materials Project".  United States.  doi:https://doi.org/10.17188/1677784.  https://www.osti.gov/servlets/purl/1677784. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1677784,

  title        = {Materials Data on Li2Mg by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgLi2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to seven equivalent Li and five equivalent Mg atoms. There are a spread of Li–Li bond distances ranging from 2.92–3.17 Å. There are a spread of Li–Mg bond distances ranging from 2.96–3.10 Å. Mg is bonded to ten equivalent Li atoms to form a mixture of distorted face, edge, and corner-sharing MgLi10 cuboctahedra.},

  doi          = {10.17188/1677784},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1677784

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Materials Data on Li2Mg by Materials Project

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MgLi2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two MgLi2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to six equivalent Mg atoms. There are four shorter (3.01 Å) and two longer (3.02 Å) Li–Mg bond lengths. In the second Li site, Li is bonded in a 12-coordinate geometry to two equivalent Mg atoms. Both Li–Mg bond lengths are 3.03 Å. Mg is bonded in a distorted body-centered cubic geometry to eight Li atoms.
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MgLi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi8Mg4 cuboctahedra, edges with seven equivalent LiLi8Mg4 cuboctahedra, edges with eleven equivalent MgLi6Mg6 cuboctahedra, faces with four equivalent MgLi6Mg6 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.02–3.11 Å. Both Li–Mg bond lengths are 3.04 Å. In the second Li site,more »« less
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MgLi2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to nine equivalent Li and three equivalent Mg atoms to form LiLi9Mg3 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve equivalent LiLi9Mg3 cuboctahedra, edges with six equivalent MgLi6Mg6 cuboctahedra, edges with twelve equivalent LiLi9Mg3 cuboctahedra, faces with seven equivalent MgLi6Mg6 cuboctahedra, and faces with thirteen equivalent LiLi9Mg3 cuboctahedra. There are three shorter (3.04 Å) and six longer (3.09 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.10 Å. Mg is bonded to six equivalent Li andmore »« less
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