Crystal structure analysis of the Ti₃ZrFe₂O_0.3D_6.4 and TiZr₃Fe₂O_0.3D_7.5 deuterides

Chem. Met. Alloys 7 (2014) 100-105

https://doi.org/10.30970/cma7.0273

I.Yu. ZAVALIY, R.V. DENYS, A.В. RIABOV, I.V. KOVAL’CHUCK, P.Ya. LYUTYY

The crystal structures of two saturated deuterides, Ti₃ZrFe₂O_0.3D_6.4 and TiZr₃Fe₂O_0.3D_7.5, have been investigated by both X-ray and neutron powder diffraction. Hydrogenation of these oxygen-stabilized η-phases with Ti₂Ni-type structure proceeds through expansion of their unit cells by 15.5 and 17.3 %, respectively, without change of the type of metal matrix. In both cases deuterium atoms fill tetrahedral interstices D2 (192i) and D3 (96g) with (Ti,Zr)₃Fe surrounding, and T2 (32e) triangular interstices with (Ti,Zr)₃ surrounding. In the case of Ti₃ZrFe₂O_0.3 the octahedral interstice D7 (8a) with (Ti,Zr)₆ surrounding is filled as well, whereas in the case of TiZr₃Fe₂O_0.3 the triangular interstice T1 (32e) with (Ti,Zr)₃ surrounding is filled as well. The insertion of deuterium atoms into the metal matrix of η-TiZr₃Fe₂O_0.3 induces partial transfer of oxygen atoms from О1 (16c) octahedra into D7 (8a) octahedra.

Types of interstice (D1-D8 and O) in the (Ti,Zr)₄Fe₂O_x structure.

Keywords

Titanium and zirconium alloys / Metal hydrides / Crystal structure / X-ray diffraction / Powder neutron diffraction