Materials Data on MgH2 by Materials Project

doi:10.17188/1272778

Title: Materials Data on MgH2 by Materials Project

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Abstract

MgH2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Mg–H bond distances ranging from 1.91–2.20 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 distorted corner and edge-sharing HMg4 tetrahedra. In the second H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.

Publication Date:: 2020-07-15

Other Number(s):: mp-569051

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:: 1272778

DOI:: https://doi.org/10.17188/1272778

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                    Materials Data on MgH2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272778.

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                    Materials Data on MgH2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272778

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                    2020.  
"Materials Data on MgH2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272778.  https://www.osti.gov/servlets/purl/1272778. Pub date:Wed Jul 15 04:00:00 UTC 2020

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@article{osti_1272778,

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

  
  abstractNote = {MgH2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Mg–H bond distances ranging from 1.91–2.20 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 distorted corner and edge-sharing HMg4 tetrahedra. In the second H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.},

  doi          = {10.17188/1272778},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1272778

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