Materials Data on LiMgH3 by Materials Project

doi:10.17188/1199696

Title: Materials Data on LiMgH3 by Materials Project

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Abstract

LiMgH3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent H1- atoms to form distorted LiH6 octahedra that share corners with three equivalent MgH6 octahedra, corners with six equivalent LiH6 octahedra, edges with three equivalent MgH6 octahedra, and a faceface with one MgH6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are three shorter (1.93 Å) and three longer (2.07 Å) Li–H bond lengths. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with three equivalent LiH6 octahedra, corners with six equivalent MgH6 octahedra, edges with three equivalent LiH6 octahedra, and a faceface with one LiH6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There is three shorter (1.92 Å) and three longer (2.01 Å) Mg–H bond length. H1- is bonded to two equivalent Li1+ and two equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing HLi2Mg2 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-23736

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; LiMgH3; H-Li-Mg

OSTI Identifier:: 1199696

DOI:: https://doi.org/10.17188/1199696

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                    The Materials Project. Materials Data on LiMgH3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199696.

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                    The Materials Project. Materials Data on LiMgH3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199696

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                    The Materials Project. 2020.  
"Materials Data on LiMgH3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199696.  https://www.osti.gov/servlets/purl/1199696. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1199696,

  title        = {Materials Data on LiMgH3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiMgH3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent H1- atoms to form distorted LiH6 octahedra that share corners with three equivalent MgH6 octahedra, corners with six equivalent LiH6 octahedra, edges with three equivalent MgH6 octahedra, and a faceface with one MgH6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are three shorter (1.93 Å) and three longer (2.07 Å) Li–H bond lengths. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with three equivalent LiH6 octahedra, corners with six equivalent MgH6 octahedra, edges with three equivalent LiH6 octahedra, and a faceface with one LiH6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There is three shorter (1.92 Å) and three longer (2.01 Å) Mg–H bond length. H1- is bonded to two equivalent Li1+ and two equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing HLi2Mg2 trigonal pyramids.},

  doi          = {10.17188/1199696},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1199696

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