Materials Data on Mg7NbH16 by Materials Project

doi:10.17188/1744622

Title: Materials Data on Mg7NbH16 by Materials Project

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Abstract

Mg7NbH16 is Fluorite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight H1- atoms. There are four shorter (2.02 Å) and four longer (2.06 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Mg–H bond lengths are 2.07 Å. Nb2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Nb–H bond lengths are 1.95 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to three equivalent Mg2+ and one Nb2+ atom to form a mixture of edge and corner-sharing HMg3Nb tetrahedra. In the second H1- site, H1- is bonded to four Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1191131

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; Mg7NbH16; H-Mg-Nb

OSTI Identifier:: 1744622

DOI:: https://doi.org/10.17188/1744622

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                    The Materials Project. Materials Data on Mg7NbH16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744622.

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                    The Materials Project. Materials Data on Mg7NbH16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744622

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                    The Materials Project. 2020.  
"Materials Data on Mg7NbH16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744622.  https://www.osti.gov/servlets/purl/1744622. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1744622,

  title        = {Materials Data on Mg7NbH16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg7NbH16 is Fluorite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight H1- atoms. There are four shorter (2.02 Å) and four longer (2.06 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Mg–H bond lengths are 2.07 Å. Nb2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Nb–H bond lengths are 1.95 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to three equivalent Mg2+ and one Nb2+ atom to form a mixture of edge and corner-sharing HMg3Nb tetrahedra. In the second H1- site, H1- is bonded to four Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra.},

  doi          = {10.17188/1744622},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1744622

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