Solving the structure of ()TiFe0.95Mn0,05D monodeuteride by high resolution neutron diffraction
TiFe(Mn) is a promising system for H2 storage with a di-hydride having a gravimetric capacity of 1.86 wt.% H2. Upon hydrogen absorption, consecutive formation of monohydride β-TiFe(Mn)H and dihydride γ-TiFe(Mn)H2 occurs. The phase transformations have been successfully characterized by in-situ neutron diffraction analysis on D1B during deuteration of the TiFe0.85Mn0,05 while recording the Pressure-Composition Isotherms (PCI) at RT between 0.1 < PD2 < 100 bar (proposal CRG 5-22-201). However, the two hydrides crystallize in orthorhombic structures with different space groups: P2221 and Cmmm for β- and γ-phases respectively. In addition, two different β-phases have been reported, with composition and occurrence depending on sample history. For all these structures, hydrogen atoms are located in octahedral sites. The D1B experiment allowed to characterize the phase transitions but not to fully solved the structure of the β-monohydride due to low resolution of D1B at high angles. Therefore, acquisition of high-resolution data for this mono-hydride will be mandatory to fully solve its structure and to completely analyse the in-situ neutron diffraction data collected on D1B.
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Michel Latroche and LAVERSENNE Laetitia. (2020). Solving the structure of ()TiFe0.95Mn0,05D monodeuteride by high resolution neutron diffraction. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.EASY-593
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