Paul-Boncour, V.; Guillot, M.; Isnard, O.; Ouladdiaf, B.; Hoser, A.; Hansen, T.; Stuesser, N.: Interplay between crystal and magnetic structures in YFe2(HαD1-α)4.2 compounds studied by neutron diffraction. Journal of Solid State Chemistry 245 (2017), p. 98-109
10.1016/j.jssc.2016.09.002

Abstract:
We report a detailed magnetic structure investigation of YFe2(H alpha D1-alpha)(4.2) (alpha=0, 0.64, 1) compounds presenting a strong (H,D) isotope effect by neutron diffraction and Mossbauer spectroscopy analysis. They crystallize in the same monoclinic structure (Pc space group) with 8 inequivalent Fe sites having different H(D) environment. At low temperature, the compounds are ferromagnetic (FM) and show an easy magnetization axis perpendicular to the b axis and only slightly tilted away from the c axis. Upon heating, they display a first order transition from a ferromagnetic towards an antiferromagnetic (AFM) structure at T-M0 which is sensitive to the H/D isotope nature. The AFM cell is described by doubling the crystal cell along the monoclinic b axis. It presents an unusual coexistence of non magnetic Fe layer sandwiched by two thicker ferromagnetic Fe layers which are antiparallel to each other. This FM-AFM transition is driven by the loss of ordered moment on one Fe site (Fe7) through an itinerant electron metamagnetic (IEM) behaviour. The key role of the Fe7 position is assigned to both its hydrogen rich atomic environment and its geometric position. Above T-M0 a field induced metamagnetic transition is observed from the AFM towards the FM structure accompanied by a cell volume increase. Both thermal and magnetic field dependence of the magnetic structure are found strongly related to the anisotropic cell distortion induced by (H,D) order in interstitial sites.