Materials Data on MgH2 by Materials Project

doi:10.17188/1199680

Title: Materials Data on MgH2 by Materials Project

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Abstract

MgH2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 9-coordinate geometry to seven H1- atoms. There are a spread of Mg–H bond distances ranging from 1.97–2.16 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra. In the second H1- site, H1- is bonded in a 3-coordinate geometry to three equivalent Mg2+ atoms.

Publication Date:: 2020-07-16

Other Number(s):: mp-23712

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; H-Mg; MgH2; crystal structure

OSTI Identifier:: 1199680

DOI:: https://doi.org/10.17188/1199680

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                    Materials Data on MgH2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199680.

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                    Materials Data on MgH2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199680

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                    2020.  
"Materials Data on MgH2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199680.  https://www.osti.gov/servlets/purl/1199680. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1199680,

  title        = {Materials Data on MgH2 by Materials Project},

  
  abstractNote = {MgH2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 9-coordinate geometry to seven H1- atoms. There are a spread of Mg–H bond distances ranging from 1.97–2.16 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra. In the second H1- site, H1- is bonded in a 3-coordinate geometry to three equivalent Mg2+ atoms.},

  doi          = {10.17188/1199680},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199680

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