Abstract
The intermetallic compound Zr 6FeAl 2 was hydrogenated (deuterated) at room temperature and investigated by X-ray and neutron powder diffraction. The hydride (deuteride) crystallizes with hexagonal symmetry (space group P 62c; deuteride: a = 8.1354(4) A ̊ , c = 7.0940(6) A ̊ , V = 406.62(5) A ̊ 3, Z = 2 , refined composition Zr 6FeAl 2D 9.82(3)). Its metal atom substructure derives from an ordered Fe 2P type host structure (space group P 62m ) by small atomic displacements that lead to a doubling of the c axis. Deuterium occupies two types of tetrahedral [Zr 4], one type of tetrahedral [Zr 3Fe] and one type of trigonal bipyramidal [Zr 3Fe 2] interstices, thus avoiding the neighbourhood of aluminium. The metal-deuterium bond distances are in the range Zr-D = 2.03–2.22 Å and Fe-D = 1.73–1.77 Å, while the shortest Al-D distance is 2.90 Å. The hydrogen sorption properties of Zr 6FeAl 2 are intermediate to those of Zr 2Fe and Zr 2Al.
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