Materials Data on Mg6NbH16 by Materials Project

doi:10.17188/1662353

Title: Materials Data on Mg6NbH16 by Materials Project

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Abstract

Mg6NbH16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight H+0.88- atoms. There are four shorter (1.98 Å) and four longer (2.12 Å) Mg–H bond lengths. Nb2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.88- atoms. All Nb–H bond lengths are 1.90 Å. There are two inequivalent H+0.88- sites. In the first H+0.88- site, H+0.88- is bonded to three equivalent Mg2+ and one Nb2+ atom to form a mixture of edge and corner-sharing HMg3Nb tetrahedra. In the second H+0.88- site, H+0.88- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1190582

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; Mg6NbH16; H-Mg-Nb

OSTI Identifier:: 1662353

DOI:: https://doi.org/10.17188/1662353

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                    The Materials Project. Materials Data on Mg6NbH16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662353.

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                    The Materials Project. Materials Data on Mg6NbH16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662353

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                    The Materials Project. 2020.  
"Materials Data on Mg6NbH16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662353.  https://www.osti.gov/servlets/purl/1662353. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1662353,

  title        = {Materials Data on Mg6NbH16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg6NbH16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight H+0.88- atoms. There are four shorter (1.98 Å) and four longer (2.12 Å) Mg–H bond lengths. Nb2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.88- atoms. All Nb–H bond lengths are 1.90 Å. There are two inequivalent H+0.88- sites. In the first H+0.88- site, H+0.88- is bonded to three equivalent Mg2+ and one Nb2+ atom to form a mixture of edge and corner-sharing HMg3Nb tetrahedra. In the second H+0.88- site, H+0.88- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.},

  doi          = {10.17188/1662353},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1662353

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