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

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-973374

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; LiMg2; Li-Mg

OSTI Identifier:: 1314096

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

Citation Formats


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

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

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                    The Materials Project. 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 00:00:00 EDT 2020

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@article{osti_1314096,

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

  author       = {The 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         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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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 orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to two equivalent Li and ten equivalent Mg atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with eighteen equivalent MgLi5Mg7 cuboctahedra, edges with eight equivalent MgLi5Mg7 cuboctahedra, edges with ten equivalent LiLi2Mg10 cuboctahedra, faces with six equivalent LiLi2Mg10 cuboctahedra, and faces with fourteen equivalent MgLi5Mg7 cuboctahedra. Both Li–Li bond lengths are 3.14 Å. There are a spread of Li–Mg bond distances ranging from 3.08–3.16 Å. Mg is bonded to five equivalent Li and seven equivalent Mg atoms to form distorted MgLi5Mg7 cuboctahedra that sharemore »« less
Materials Data on LiMg2 by Materials Project

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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
Materials Data on LiMg2 by Materials Project

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LiMg2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to six equivalent Li and six Mg atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve MgLi4Mg8 cuboctahedra, edges with four equivalent LiLi6Mg6 cuboctahedra, edges with fourteen MgLi4Mg8 cuboctahedra, faces with eight equivalent LiLi6Mg6 cuboctahedra, and faces with twelve MgLi4Mg8 cuboctahedra. There are two shorter (3.10 Å) and four longer (3.15 Å) Li–Li bond lengths. There are four shorter (3.12 Å) and two longer (3.14 Å) Li–Mg bond lengths. There are two inequivalent Mg sites. In themore »« less

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