Yw. Zeng et al., SHORT-RANGE STRUCTURE OF ZIRCONIA XEROGEL AND AEROGEL, DETERMINED BY WIDE-ANGLE X-RAY-SCATTERING, Journal of non-crystalline solids, 155(3), 1993, pp. 259-266
The short-range structure of amorphous zirconia, investigated by X-ray
diffraction, has been found to bear more resemblance to the monoclini
c ZrO2 structure than it does to the tetragonal structure. This result
was achieved in two zirconia samples (xerogel and aerogel) by analyzi
ng both the positions of the maxima of the experimental (Fourier-trans
formed) 'reduced' radial correlation function, G(r), and the experimen
tal radial atom (number) density distribution, rho(r). This latter fun
ction was simulated as a weighted sum of three partial atom density di
stributions, rho(Zr-O)', rho(Zr-Zr)', and rho(O-O)', based on the mono
clinic or the tetragonal coordination frame and limited inside a spher
e of 9 angstrom in radius. The coordination statistics are described i
n terms of sums of Gaussian functions into which distortion effects (f
irst-type and second-type disorder) were introduced.