Erratum: Magic-angle spinning NMR study of deuterium site occupancy and dynamics inZrNiD1.0andZrNiD3.0

Abstract

The frequency axes of all NMR spectra presented ͑Figures 1-5, 7͒ were inadvertently reversed; the frequencies labeled as positive are actually negative, and those labeled negative are positive. ͑Note that zero frequency in these figures does not generally correspond to the D 2 O reference frequency.͒ The frequency shifts of deuterium in ZrNiD 3.0 reported in Sec. III A also have the signs reversed. The correct shifts ͑in ppm relative to D 2 O) are: Ϫ10.1 (Zr 3 Ni site͒ and ϩ9.5 (Zr 3 Ni 2 site͒. The correct shift of the ZrNiD 1.0 impurity phase discussed in Sec. III B is ϩ2 ppm ͑not ϩ7 ppm).These corrections only affect the comparison of the ZrNiD 1.0 impurity phase spectrum to that of ZrNiD 3.0 ͑␥ phase͒. The shift of the impurity phase does not correspond to the shift of the stronger ␥ phase resonance as stated in Sec. III B; instead, the impurity phase resonance falls between the two ␥ phase resonances, and agrees within uncertainty with their weighted average. The ␥ phase resonances correspond roughly to ϩ0.35 and Ϫ0.25 on the frequency axis of Fig. 4 ͑not ϩ0.1 and Ϫ0.5). Based on these corrected frequency shifts, we would still have speculated that the impurity phase is most likely ␥ phase. Thus, the corrections detailed above do not affect any of our conclusions.

NMR to determine rates of motion and structures in metal-hydrides

“…For ZrNiD x with x = 0.88 and x = 1.0, two MAS resonances of equal intensity appear [25,26], as shown in Fig. 6 for x = 0.88.…”

Structure and interstitial deuterium sites ofβ-phase ZrNi deuteride

“…With increasing D content toward ZrNiD, a two-phase region is reached with the appearance of ␥-ZrNiD 3 . 11,12 This is further evidence that the Zr 4 Ni 2 site is less stable, since such a site will have a greater probability of being occupied in ␤-ZrNiD 1−x as x → 0 ͑i.e., as the D content increases͒. For D contents approaching and above the monodeuteride stoichiometry, the repulsive D-D interaction at short distance would be chiefly responsible for the onset and formation of the trideuteride ␥ phase.…”

Comparison of spin relaxation in the metal-hydrogen systemsZrNiHxandZrNiDx

“…Adolphi and co-workers have reported deuterium magicangle spinning ͑MAS͒ nuclear magnetic resonance ͑NMR͒ results 13 for ZrNiD x . In the ␥ phase with x near 3, two resonance lines are found with an intensity ratio very near the expected 2:1 ͓we note that MAS-NMR ͑Ref.…”