5 years ago

Average and Local Crystal Structure of β-Er:Yb:NaYF4 Upconverting Nanocrystals Probed by X-ray Total Scattering

Average and Local Crystal Structure of β-Er:Yb:NaYF4 Upconverting Nanocrystals Probed by X-ray Total Scattering
S. Sameera Perera, Federico A. Rabuffetti, K. Tauni Dissanayake, Dinesh K. Amarasinghe
The average and local structures of ∼22 nm β-Er:Yb:NaYF4 upconverting nanocrystals were probed using a dual-space approach combining Rietveld and pair distribution function analysis of X-ray total scattering. Comparison of the fits provided by the structural models derived from P6̅2m, P6̅, and P63/m space groups demonstrates that the latter yields a crystallochemically meaningful description of the nanocrystals’ average and local structures. This result is in line with those previously reported for bulk β-Na3xRE2–xF6 (x ∼ 0.45; RE = Y, Er, Tm, Yb) using powder X-ray diffraction,1 and for β-NaREF4 (RE = Y, Lu) nanocrystals using solid-state NMR;2 however, it differs from those reported in studies of β-NaREF4 (RE = La, Gd, Er) single crystals, which favored the structural model derived from the P6̅ space group.3 The proposed structural model features sodium cations distributed in four translation-equivalent chains, each shifted relative to the others along the c axis. Interestingly, the structural model derived for the mineral gagarinite (NaCaREF6, P63/m), in which sodium cations are distributed in eight chains, also provides an adequate fit to the X-ray scattering data. The potential implications of this finding are discussed from the perspective of the size dependence of the crystal structure of β-NaREF4.

Publisher URL: http://dx.doi.org/10.1021/acs.chemmater.7b01495

DOI: 10.1021/acs.chemmater.7b01495

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