Materials Data on LiMg2 by Materials Project

doi:10.17188/1314096

Title: Materials Data on LiMg2 by Materials Project

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Abstract

LiMg2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to two equivalent Li and ten Mg atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi4Mg8 cuboctahedra, edges with eight equivalent LiLi2Mg10 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with six equivalent LiLi2Mg10 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra. Both Li–Li bond lengths are 3.14 Å. There are a spread of Li–Mg bond distances ranging from 3.11–3.14 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form MgLi4Mg8 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi4Mg8 cuboctahedra, edges with three equivalent LiLi2Mg10 cuboctahedra, edges with fifteen MgLi4Mg8 cuboctahedra, faces with eight equivalent LiLi2Mg10 cuboctahedra, and faces with twelve MgLi4Mg8 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.14 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to six equivalent Li and six Mg atoms to form MgLi6Mg6 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi4Mg8 cuboctahedra, edges with seven equivalent LiLi2Mg10 cuboctahedra, edges withmore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-973374

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Li-Mg; LiMg2; crystal structure

OSTI Identifier:: 1314096

DOI:: https://doi.org/10.17188/1314096

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                    Materials Data on LiMg2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1314096.

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                    Materials Data on LiMg2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1314096

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                    2020.  
"Materials Data on LiMg2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1314096.  https://www.osti.gov/servlets/purl/1314096. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1314096,

  title        = {Materials Data on LiMg2 by Materials Project},

  
  abstractNote = {LiMg2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to two equivalent Li and ten Mg atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi4Mg8 cuboctahedra, edges with eight equivalent LiLi2Mg10 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with six equivalent LiLi2Mg10 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra. Both Li–Li bond lengths are 3.14 Å. There are a spread of Li–Mg bond distances ranging from 3.11–3.14 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form MgLi4Mg8 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi4Mg8 cuboctahedra, edges with three equivalent LiLi2Mg10 cuboctahedra, edges with fifteen MgLi4Mg8 cuboctahedra, faces with eight equivalent LiLi2Mg10 cuboctahedra, and faces with twelve MgLi4Mg8 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.14 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to six equivalent Li and six Mg atoms to form MgLi6Mg6 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi4Mg8 cuboctahedra, edges with seven equivalent LiLi2Mg10 cuboctahedra, edges with eleven equivalent MgLi4Mg8 cuboctahedra, faces with six equivalent LiLi2Mg10 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra. There are two shorter (3.11 Å) and two longer (3.14 Å) Mg–Mg bond lengths.},

  doi          = {10.17188/1314096},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1314096

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Materials Data on LiMg2 by Materials Project

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LiMg2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two LiMg2 sheets oriented in the (1, 0, 0) direction. Li is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. There are four shorter (2.95 Å) and four longer (2.96 Å) Li–Mg bond lengths. Mg is bonded in a 8-coordinate geometry to four equivalent Li atoms.
Materials Data on LiMg2 by Materials Project

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LiMg2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LiMg2 sheet oriented in the (0, 0, 1) direction. Li is bonded in a 9-coordinate geometry to two equivalent Li and seven Mg atoms. Both Li–Li bond lengths are 2.82 Å. There are a spread of Li–Mg bond distances ranging from 2.95–3.28 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Li atoms. In the second Mg site, Mg is bonded in a 2-coordinate geometry to three equivalent Li atoms.
Materials Data on LiMg2 by Materials Project

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LiMg2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Li is bonded to three equivalent Li and nine Mg atoms to form distorted LiLi3Mg9 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve equivalent LiLi3Mg9 cuboctahedra, edges with six equivalent LiLi3Mg9 cuboctahedra, edges with twelve equivalent MgLi4Mg8 cuboctahedra, faces with four equivalent LiLi3Mg9 cuboctahedra, and faces with sixteen MgLi6Mg6 cuboctahedra. All Li–Li bond lengths are 3.18 Å. There are a spread of Li–Mg bond distances ranging from 3.08–3.18 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded tomore »« less
Materials Data on LiMg2 by Materials Project

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LiMg2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four Li and eight Mg atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent MgLi4Mg8 cuboctahedra, corners with twelve LiLi4Mg8 cuboctahedra, edges with three equivalent LiLi4Mg8 cuboctahedra, edges with fifteen MgLi3Mg9 cuboctahedra, faces with five LiLi4Mg8 cuboctahedra, and faces with fifteen MgLi3Mg9 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.19 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.09–3.15 Å. Inmore »« less
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LiMg2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to three equivalent Li and nine Mg atoms to form distorted LiLi3Mg9 cuboctahedra that share corners with nine equivalent LiLi3Mg9 cuboctahedra, corners with nine equivalent MgLi6Mg6 cuboctahedra, edges with six equivalent LiLi3Mg9 cuboctahedra, edges with twelve MgLi4Mg8 cuboctahedra, faces with five equivalent LiLi3Mg9 cuboctahedra, and faces with fifteen MgLi4Mg8 cuboctahedra. All Li–Li bond lengths are 3.16 Å. There are six shorter (3.08 Å) and three longer (3.16 Å) Li–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bondedmore »« less

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