The distribution of the deuterium atoms in the deuterated hexagonal laves-phase ZrMn2D3

Phase relations of Zr(Fe Mn1−)2–H2 systems studied by XRD and isothermal-calorimetric measurement

“…The lattice constants of fully hydrided ZrMn 2 agreed well with our previous result [3] and close to those by Shaltiel and co-workers [10], but somewhat different from those by Wallace and co-workers [4] as tabulated in Table 1. The unit cell volumes of hydrides reported by Wallace et al are larger than those in the present work and in our previous studies [5,13].…”

“…For Zr(Fe x Mn 1−x ) 2 with x = 0, 0.2 and 0.5, the expansion ratios after Wallace and co-workers [4] are quite larger than others [3,5,10]. Further, no information is available on the expansion ratios when x exceeds 0.7.…”

“…The XRD peaks from Zr(Fe 0.5 Mn 0.5 ) 2 hydride were much stronger after the novel Si(OEt) 4 treatment [11] than those without the confinement. The preservation of the structure type and the significant expansion on hydriding when x = 0, 0.2 and 0.5 were as published earlier [10,3] Zr(Fe 0.7 Mn 0.3 ) 2 were well indexed based on a cubic structure. Zr(Fe 0.8 Mn 0.2 ) 2 was also cubic and these two alloys did not expand on hydriding.…”

Hydrogen jump motion in Laves-phase hydrides: Two frequency scales

“…, h 2 , k and l). The sublattice of [A 2 B 2 ] sites in the C14 structure [34] also consists of hexagons; however, these hexagons are formed by inequivalent sites. Type I hexagons are in the basal plane; they are formed by alternating h 1 and h 2 sites.…”

Correlation between electronic structure and thermodynamic stability of TixZr1−xMn2 hydrides

“…1 was constructed on the basis of the crystal structure of ZrMn 2 hydride. Neutron diffraction experiments [17,18] have found that hydrogen atoms preferentially occupy 12k(2) sites in the crystal with the P6 3 /mmc space group. In Fig.…”