Average and Local Crystal Structure of β‑Er:Yb:NaYF4 Upconverting Nanocrystals Probed by X‑ray Total Scattering
Posted on 2017-07-21 - 18:33
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, and for β-NaREF4 (RE = Y, Lu) nanocrystals
using solid-state NMR; 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. 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.
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Perera, S. Sameera; Amarasinghe, Dinesh K.; Dissanayake, K. Tauni; Rabuffetti, Federico A. (2017). Average and Local Crystal Structure of β‑Er:Yb:NaYF4 Upconverting Nanocrystals Probed by X‑ray Total Scattering. ACS Publications. Collection. https://doi.org/10.1021/acs.chemmater.7b01495
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AUTHORS (4)
SP
S. Sameera Perera
DA
Dinesh K. Amarasinghe
KD
K. Tauni Dissanayake
FR
Federico A. Rabuffetti