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Abstract
The BaTiO3 powder with the average particle size of 20 nm were synthesized by a solvothermal method using Ba and Ti alkoxide
solutions as precursors. The structural parameters of BaTiO3 powder were successfully determined by the Rietveld refinement based
on the analysis of Raman spectra. The final weighted R-factor, Rwp, was 9.12% and the goodness-of-fit indicator, S (=Rwp/Re), was
1.28. The BaTiO3 powder consisted of cubic and tetragonal phases at room temperature. The weight fraction of cubic and tetragonal
phases based on the refined scale factors was 83.2% and 16.8%, respectively. The lattice parameters for cubic and tetragonal phases were
a (=b = c) = 4.0114(3) Å, and a (=b) = 3.9954(2) Å and c = 4.0327(2) Å, respectively. According to the analysis of the electron charge-
density distributions by maximum entropy method based on the observed structural factors to understand the chemical bonding nature
of BaTiO3 powder, the ferroelectric phase was stabilized by ionic and weak covalent bonding.
2006 Elsevier B.V. All rights reserved.
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doi:10.1016/j.cap.2006.01.053
Y.-I. Kim et al. / Current Applied Physics 6S1 (2006) e266–e270 e267
Table 1
Refined structural parameters of BaTiO3 powder obtained from the Rietveld refinement using X-ray powder diffraction data at room temperature
Atom Site x y z g 100 * Uiso/Å2
Cubic phase
Ba 1a 0.0 0.0 0.0 1.0 1.40(2)
Ti 1b 0.5 0.5 0.5 1.0 1.08(1)
O 3c 0.0 0.5 0.5 1.0 0.11(3)
a = b = c = 4.0114(3) Å
a = b = c = 90
Tetragonal phase
Ba 1a 0.0 0.0 0.0 1.0 1.97(3)
Ti 1b 0.5 0.5 0.4651(2) 1.0 2.02(2)
O 1b 0.5 0.5 0.0078(3) 1.0 2.79(2)
O 2c 0.5 0.0 0.5240(5) 1.0 2.68(2)
a = b = 3.9954(2) Å
c = 4.0327(2) Å
a = b = c = 90
Phase fraction
Cubic 16.8(2)%
Tetragonal 83.2(2)%
The symbols, g and Uiso, represent the occupation factor and isotropic thermal parameter, respectively. The numbers in parentheses are the estimated
standard deviations of the last significant figure.
Fig. 4. Maximum entropy method (MEM) charge-density distributions of tetragonal phase in BaTiO3: (a) crystal structure, (b) (0 0 1), (c) (2 0 0) and (d)
(0 0 2) planes, respectively. The contour lines are drawn from 0.1 to 4.0 e/Å3 with 0.2 e/Å3 intervals.
a (=b = c) = 4.0114(3) Å, and a (=b) = 3.9954(2) Å and [6] J.F. Scott, H.M. Duiker, P.D. Beale, B. Pouligny, K. Dimmler,
c = 4.0327(2) Å, respectively. The characteristic bonding M. Parris, D. Butler, S. Eaton, Physica B 150 (1988) 160.
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