Materials Data on MgH2 by Materials Project

doi:10.17188/1199679

Title: Materials Data on MgH2 by Materials Project

Dataset
Other Related Research

Abstract

MgH2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent H1- atoms to form a mixture of edge and corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mg–H bond distances ranging from 1.91–2.01 Å. H1- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.

Publication Date:: 2020-07-16

Other Number(s):: mp-23711

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:: 1199679

DOI:: https://doi.org/10.17188/1199679

Citation Formats


                    Materials Data on MgH2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199679.

Copy to clipboard


                    Materials Data on MgH2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199679

Copy to clipboard


                    2020.  
"Materials Data on MgH2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199679.  https://www.osti.gov/servlets/purl/1199679. Pub date:Thu Jul 16 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1199679,

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

  
  abstractNote = {MgH2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent H1- atoms to form a mixture of edge and corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mg–H bond distances ranging from 1.91–2.01 Å. H1- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.},

  doi          = {10.17188/1199679},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1199679

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on MgH2 by Materials Project

Dataset

MgH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Mg–H bond lengths are 2.06 Å. H1- is bonded to four equivalent Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra.
Materials Data on MgH2 by Materials Project

Dataset

MgH2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent H1- atoms to form a mixture of corner and edge-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.95 Å) and four longer (1.96 Å) Mg–H bond length. H1- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.
Materials Data on MgH2 by Materials Project

Dataset

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.
Materials Data on MgH2 by Materials Project

Dataset

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.
Materials Data on MgH2 by Materials Project

Dataset

MgH2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mg2+ is bonded to seven H1- atoms to form a mixture of distorted corner and edge-sharing MgH7 pentagonal bipyramids. There are a spread of Mg–H bond distances ranging from 1.91–2.16 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 corner and edge-sharing HMg4 tetrahedra. In the second H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.

Similar Records