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DOE OSTI · 1280425

Materials Data on Mg7TiH16 by Materials Project

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Abstract

Mg7TiH16 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 equivalent H1- atoms. All Mg–H bond lengths are 2.09 Å. In the second 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 (2.07 Å) Mg–H bond lengths. Ti2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Ti–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 Ti2+ atom to form a mixture of corner and edge-sharing HMg3Ti tetrahedra. In the second H1- site, H1- is bonded to four Mg2+ atoms to form a mixture of corner and edge-sharing HMg4 tetrahedra.

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36 MATERIALS SCIENCEcrystal structureH-Mg-TiMg7TiH16

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2020-07-14. Materials Data on Mg7TiH16 by Materials Project. https://doi.org/10.17188/1280425

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