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DOE OSTI · 1284579

Materials Data on Zr(TiH2)2 by Materials Project

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Abstract

Ti2ZrH4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded to four equivalent H atoms to form ZrH4 tetrahedra that share corners with twelve equivalent TiH6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Zr–H bond lengths are 2.04 Å. Ti is bonded to six equivalent H atoms to form TiH6 octahedra that share corners with six equivalent ZrH4 tetrahedra and edges with six equivalent TiH6 octahedra. All Ti–H bond lengths are 1.89 Å. H is bonded to one Zr and three equivalent Ti atoms to form a mixture of edge and corner-sharing HZrTi3 tetrahedra.

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36 MATERIALS SCIENCEcrystal structureH-Ti-ZrZr(TiH2)2

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2020-07-17. Materials Data on Zr(TiH2)2 by Materials Project. https://doi.org/10.17188/1284579

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