Materials Data on Mg4H2O5 by Materials Project

doi:10.17188/1204652

Title: Materials Data on Mg4H2O5 by Materials Project

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Abstract

Mg4H2O5 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg4H2O5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.06 Å) and three longer (2.15 Å) Mg–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mg2+ and one H1+ atom. In the third O2- site, O2- is bonded to six equivalent Mg2+ atoms to form amore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-30242

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; Mg4H2O5; H-Mg-O

OSTI Identifier:: 1204652

DOI:: https://doi.org/10.17188/1204652

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                    The Materials Project. Materials Data on Mg4H2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204652.

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                    The Materials Project. Materials Data on Mg4H2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204652

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                    The Materials Project. 2020.  
"Materials Data on Mg4H2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204652.  https://www.osti.gov/servlets/purl/1204652. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1204652,

  title        = {Materials Data on Mg4H2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg4H2O5 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg4H2O5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.06 Å) and three longer (2.15 Å) Mg–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mg2+ and one H1+ atom. In the third O2- site, O2- is bonded to six equivalent Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1204652},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1204652

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