Materials Data on LiMg2 by Materials Project

doi:10.17188/1682826

Title: Materials Data on LiMg2 by Materials Project

Dataset
Other Related Research

Abstract

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 bonded to four equivalent Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen MgLi4Mg8 cuboctahedra, edges with eight equivalent LiLi3Mg9 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with eight equivalent LiLi3Mg9 cuboctahedra, and faces with twelve MgLi4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.19 Å. In the second Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen equivalent MgLi4Mg8 cuboctahedra, edges with eight equivalent LiLi3Mg9 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with eight equivalent LiLi3Mg9more »« less

Authors:: The Materials Project

Publication Date:: Tue May 05 00:00:00 EDT 2020

Other Number(s):: mp-1094156

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:: 1682826

DOI:: https://doi.org/10.17188/1682826

Citation Formats


                    The Materials Project. Materials Data on LiMg2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1682826.

Copy to clipboard


                    The Materials Project. Materials Data on LiMg2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1682826

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on LiMg2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1682826.  https://www.osti.gov/servlets/purl/1682826. Pub date:Tue May 05 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1682826,

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

  author       = {The Materials Project},

  abstractNote = {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 bonded to four equivalent Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen MgLi4Mg8 cuboctahedra, edges with eight equivalent LiLi3Mg9 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with eight equivalent LiLi3Mg9 cuboctahedra, and faces with twelve MgLi4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.19 Å. In the second Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen equivalent MgLi4Mg8 cuboctahedra, edges with eight equivalent LiLi3Mg9 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with eight equivalent LiLi3Mg9 cuboctahedra, and faces with twelve MgLi4Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. In the third Mg site, Mg is bonded to six equivalent Li and six Mg atoms to form MgLi6Mg6 cuboctahedra that share corners with eighteen equivalent LiLi3Mg9 cuboctahedra, edges with eighteen MgLi4Mg8 cuboctahedra, faces with six equivalent LiLi3Mg9 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra.},

  doi          = {10.17188/1682826},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue May 05 00:00:00 EDT 2020},

  month        = {Tue May 05 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1682826

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on LiMg2 by Materials Project

Dataset The Materials Project

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

Dataset The Materials Project

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 equivalentmore »« less
Materials Data on LiMg2 by Materials Project

Dataset The Materials Project

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

Dataset The Materials Project

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

Dataset The Materials Project

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

Similar Records