Materials Data on Li2Mg by Materials Project

doi:10.17188/1315454

Title: Materials Data on Li2Mg by Materials Project

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Abstract

MgLi2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Mg atoms to form LiLi8Mg4 cuboctahedra that share corners with eighteen equivalent LiLi8Mg4 cuboctahedra, edges with eight equivalent MgLi9Mg3 cuboctahedra, edges with ten LiLi8Mg4 cuboctahedra, faces with eight equivalent MgLi9Mg3 cuboctahedra, and faces with twelve LiLi8Mg4 cuboctahedra. There are six shorter (3.07 Å) and two longer (3.08 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.08 Å. In the second Li site, Li is bonded to six equivalent Li and six equivalent Mg atoms to form LiLi6Mg6 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve equivalent MgLi9Mg3 cuboctahedra, edges with eighteen LiLi8Mg4 cuboctahedra, faces with eight equivalent MgLi9Mg3 cuboctahedra, and faces with twelve equivalent LiLi8Mg4 cuboctahedra. All Li–Mg bond lengths are 3.07 Å. Mg is bonded to nine Li and three equivalent Mg atoms to form MgLi9Mg3 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve equivalent MgLi9Mg3 cuboctahedra, edges with six equivalent MgLi9Mg3 cuboctahedra, edges with twelve equivalent LiLi8Mg4 cuboctahedra, faces with four equivalent MgLi9Mg3 cuboctahedra, and faces withmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-976885

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:: 1315454

DOI:: https://doi.org/10.17188/1315454

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                    The Materials Project. Materials Data on Li2Mg by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1315454.

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                    The Materials Project. Materials Data on Li2Mg by Materials Project.  United States.  doi:https://doi.org/10.17188/1315454

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                    The Materials Project. 2020.  
"Materials Data on Li2Mg by Materials Project".  United States.  doi:https://doi.org/10.17188/1315454.  https://www.osti.gov/servlets/purl/1315454. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1315454,

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

  author       = {The Materials Project},

  abstractNote = {MgLi2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Mg atoms to form LiLi8Mg4 cuboctahedra that share corners with eighteen equivalent LiLi8Mg4 cuboctahedra, edges with eight equivalent MgLi9Mg3 cuboctahedra, edges with ten LiLi8Mg4 cuboctahedra, faces with eight equivalent MgLi9Mg3 cuboctahedra, and faces with twelve LiLi8Mg4 cuboctahedra. There are six shorter (3.07 Å) and two longer (3.08 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.08 Å. In the second Li site, Li is bonded to six equivalent Li and six equivalent Mg atoms to form LiLi6Mg6 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve equivalent MgLi9Mg3 cuboctahedra, edges with eighteen LiLi8Mg4 cuboctahedra, faces with eight equivalent MgLi9Mg3 cuboctahedra, and faces with twelve equivalent LiLi8Mg4 cuboctahedra. All Li–Mg bond lengths are 3.07 Å. Mg is bonded to nine Li and three equivalent Mg atoms to form MgLi9Mg3 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve equivalent MgLi9Mg3 cuboctahedra, edges with six equivalent MgLi9Mg3 cuboctahedra, edges with twelve equivalent LiLi8Mg4 cuboctahedra, faces with four equivalent MgLi9Mg3 cuboctahedra, and faces with sixteen LiLi8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å.},

  doi          = {10.17188/1315454},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1315454

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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
Materials Data on Li2Mg by Materials Project

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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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MgLi2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to nine Li and three Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with eighteen LiLi9Mg3 cuboctahedra, edges with eight LiLi8Mg4 cuboctahedra, edges with ten MgLi8Mg4 cuboctahedra, faces with seven MgLi8Mg4 cuboctahedra, and faces with thirteen LiLi9Mg3 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.05–3.10 Å. There are one shorter (3.06 Å) and two longer (3.07 Å) Li–Mg bond lengths. In the second Li site, Li is bondedmore »« less
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MgLi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to four equivalent Li and four equivalent Mg atoms. There are two shorter (2.98 Å) and two longer (3.01 Å) Li–Li bond lengths. There are two shorter (3.00 Å) and two longer (3.05 Å) Li–Mg bond lengths. In the second Li site, Li is bonded in a 12-coordinate geometry to six Li and three equivalent Mg atoms. Both Li–Li bond lengths are 2.99 Å. There are two shorter (3.04 Å)more »« less

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