Materials Data on Li2MgH4 by Materials Project

doi:10.17188/1682206

Title: Materials Data on Li2MgH4 by Materials Project

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Abstract

Li2MgH4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form distorted LiH6 octahedra that share corners with four equivalent LiH6 octahedra, corners with four equivalent MgH6 octahedra, edges with two equivalent LiH6 octahedra, edges with two equivalent MgH6 octahedra, and faces with two equivalent LiH6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Li–H bond distances ranging from 1.92–2.14 Å. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with eight equivalent LiH6 octahedra, edges with two equivalent MgH6 octahedra, and edges with four equivalent LiH6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. All Mg–H bond lengths are 1.96 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Li1+ and one Mg2+ atom to form distorted HLi4Mg trigonal bipyramids that share corners with five equivalent HLi4Mg trigonal bipyramids, corners with four equivalent HLi2Mg2 trigonal pyramids, edges with four equivalent HLi4Mg trigonal bipyramids, and edges with four equivalent HLi2Mg2 trigonal pyramids. In the second H1- site, H1- is bonded to two equivalent Li1+ and two equivalent Mg2+ atomsmore »« less

Authors:: The Materials Project

Publication Date:: 2018-07-18

Other Number(s):: mp-1104241

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; Li2MgH4; H-Li-Mg

OSTI Identifier:: 1682206

DOI:: https://doi.org/10.17188/1682206

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                    The Materials Project. Materials Data on Li2MgH4 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1682206.

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                    The Materials Project. Materials Data on Li2MgH4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1682206

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                    The Materials Project. 2018.  
"Materials Data on Li2MgH4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1682206.  https://www.osti.gov/servlets/purl/1682206. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1682206,

  title        = {Materials Data on Li2MgH4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2MgH4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form distorted LiH6 octahedra that share corners with four equivalent LiH6 octahedra, corners with four equivalent MgH6 octahedra, edges with two equivalent LiH6 octahedra, edges with two equivalent MgH6 octahedra, and faces with two equivalent LiH6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Li–H bond distances ranging from 1.92–2.14 Å. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with eight equivalent LiH6 octahedra, edges with two equivalent MgH6 octahedra, and edges with four equivalent LiH6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. All Mg–H bond lengths are 1.96 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Li1+ and one Mg2+ atom to form distorted HLi4Mg trigonal bipyramids that share corners with five equivalent HLi4Mg trigonal bipyramids, corners with four equivalent HLi2Mg2 trigonal pyramids, edges with four equivalent HLi4Mg trigonal bipyramids, and edges with four equivalent HLi2Mg2 trigonal pyramids. In the second H1- site, H1- is bonded to two equivalent Li1+ and two equivalent Mg2+ atoms to form HLi2Mg2 trigonal pyramids that share corners with four equivalent HLi4Mg trigonal bipyramids, corners with six equivalent HLi2Mg2 trigonal pyramids, edges with four equivalent HLi4Mg trigonal bipyramids, and an edgeedge with one HLi2Mg2 trigonal pyramid.},

  doi          = {10.17188/1682206},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1682206

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