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The structure of Pb1 − xBaxZr0.65Ti0.35O3 (PBZT) ceramic materials with 0.00 ≤ x ≤ 0.40 was studied using synchrotron X-ray powder diffraction data. According to the Rietveld refinements, the structure of PBZT ceramics with x = 0.00, 0.10 and 0.20 at room temperature was rhombohedral R3c. A phase transition from rhombohedral to cubic was observed at 543 and 463 K for x = 0.10 and 0.20, respectively. The refinement for the compositions x = 0.30 and x = 0.40 showed a cubic structure from 10 to 450 K, in good agreement with the dielectric properties of these samples.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768107022197/kd5005sup1.cif
Contains datablocks global, PBZT00_300K_R3c, PBZT00_650K_cubic, PBZT10_300K_R3c, PBZT10_750K_cubic, PBZT20_300K_R3c, PBZT20_630K_cubic, PBZT_30_300K_cubic, PBZT_40_300K_cubic

Computing details top

For all compounds, program(s) used to refine structure: FULLPROF.

(PBZT00_300K_R3c) Lead Zirconium Titanium Oxide top
Crystal data top
PbZi0.65Ti0.35O3γ = 120°
Rhombohedral, R3cV = 412.55 (1) Å3
Hall symbol: R 3 -2"cZ = 6
a = 5.777917 (1) ÅX-ray radiation
c = 14.269205 (1) ÅT = 300 K
α = 90°
Data collection top
Si monochromatork =
θ/2θ step scansl =
h =
Refinement top
46 reflections0 restraints
13 parameters
Special details top

Refinement. Micro-structural analysis (strain):Broadening Model (Quartic form) Micro-structural analysis (size):The parameter Y was used in the Rietveld refinement. The standard deviations appearing in the global average apparent size and strain is calculated using the different reciprocal lattice directions. It is a measure of the degree of anisotropy, not of the estimated error. Average apparent size and standard deviation (anisotropy):2277.79 (1.05) Average maximum strain and standard deviation (anisotropy):7.8170 (2.1559)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Pb10.000000.000000.000000.00000*
Ti10.000000.000000.252 (3)0.00000*0.65000
Zr10.000000.000000.252 (3)0.00000*0.35000
O10.163240.342810.1990 (13)0.00000*
(PBZT00_650K_cubic) Lead Zirconium Titanium Oxide top
Crystal data top
PbZi0.65Ti0.35O3V = 68.84 (1) Å3
Cubic, Pm3mX-ray radiation
Hall symbol: -P 4 2 3T = 650 K
a = 4.09836 (3) Å
Data collection top
Si monochromatork =
θ/2θ step scansl =
h =
Refinement top
23 reflections0 restraints
11 parameters
Special details top

Refinement. Micro-structural analysis (strain):Broadening Model (Quartic form) Micro-structural analysis (size): The parameter Y was used in the Rietveld refinement. The standard deviations appearing in the global average apparent size and strain is calculated using the different reciprocal lattice directions. It is a measure of the degree of anisotropy, not of the estimated error. Average apparent size and standard deviation (anisotropy):2408.04 (0.82) Average maximum strain and standard deviation (anisotropy):4.0543 (1.5160)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Pb10.000000.000000.000000.0217 (5)*
Zr10.500000.500000.500000.00000*0.65000
Ti10.500000.500000.500000.00000*0.35000
O10.500000.500000.000000.026 (3)*
(PBZT10_300K_R3c) Lead Barium Zirconium Titanium Oxide top
Crystal data top
Pb0.9Ba0.1Zi0.65Ti0.35O3α = 90°
Rhombohedral, R3cγ = 120°
Hall symbol: R 3 -2"cV = 414.11 (1) Å3
a = 5.78826 (5) ÅX-ray radiation
c = 14.27227 (16) ÅT = 300 K
Data collection top
Si monochromatork =
θ/2θ step scansl =
h =
Refinement top
76 reflections0 restraints
16 parameters
Special details top

Refinement. Micro-structural analysis (strain):Broadening Model (Quartic form) Micro-structural analysis (size):The parameter Y was used in the Rietveld refinement. The standard deviations appearing in the global average apparent size and strain is calculated using the different reciprocal lattice directions. It is a measure of the degree of anisotropy, not of the estimated error. Average apparent size and standard deviation (anisotropy):1798.09 (1.46) Average maximum strain and standard deviation (anisotropy):8.3534 (2.0029)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Pb10.000000.000000.000000.0121 (4)*0.90000
Ba10.000000.000000.000000.0121 (4)*0.10000
Ti10.000000.000000.2640 (3)0.00000*0.35000
Zr10.000000.000000.2640 (3)0.00000*0.65000
O10.152 (4)0.346 (3)0.1990 (8)0.00000*
(PBZT10_750K_cubic) Lead Barium Zirconium Titanium Oxide top
Crystal data top
Pb0.9Ba0.1Zi0.65Ti0.35O3V = 69.30 (1) Å3
Cubic, Pm3mX-ray radiation
Hall symbol: -P 4 2 3T = 750 K
a = 4.10755 (3) Å
Data collection top
Si monochromatork =
θ/2θ step scansl =
h =
Refinement top
23 reflections0 restraints
11 parameters
Special details top

Refinement. Micro-structural analysis:The parameters X and Y were used in the Rietveld refinement. The standard deviations appearing in the global average apparent size and strain is calculated using the different reciprocal lattice directions. It is a measure of the degree of anisotropy, not of the estimated error. Average apparent size and standard deviation (anisotropy):9953.78 (8.82) Average maximum strain and standard deviation (anisotropy):5.6763 (0.0040)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Pb10.000000.000000.000000.0242 (5)*0.90000
Ba10.000000.000000.000000.0242 (5)*0.10000
Zr10.500000.500000.500000.00000*0.65000
Ti10.500000.500000.500000.00000*0.35000
O10.500000.500000.000000.030 (3)*
(PBZT20_300K_R3c) Lead Barium Zirconium Titanium Oxide top
Crystal data top
Pb0.8Ba0.2Zi0.65Ti0.35O3α = 90°
Rhombohedral, R3cγ = 120°
Hall symbol: R 3 -2"cV = 415.34 (1) Å3
a = 5.79776 (5) ÅX-ray radiation
c = 14.26758 (15) ÅT = 300 K
Data collection top
Si monochromatork =
θ/2θ step scansl =
h =
Refinement top
75 reflections0 restraints
16 parameters
Special details top

Refinement. Micro-structural analysis (strain): Broadening Model (Quartic form) Micro-structural analysis (size): The parameter Y was used in the Rietveld refinement. The standard deviations appearing in the global average apparent size and strain is calculated using the different reciprocal lattice directions. It is a measure of the degree of anisotropy, not of the estimated error. Average apparent size and standard deviation (anisotropy):2277.79 (1.05) Average maximum strain and standard deviation (anisotropy):7.8170 (2.1559)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Pb10.000000.000000.000000.0106 (4)*0.80000
Ba10.000000.000000.000000.0106 (4)*0.20000
Ti10.000000.000000.2613 (3)0.00000*0.35000
Zr10.000000.000000.2613 (3)0.00000*0.65000
O10.158 (5)0.359 (4)0.1941 (10)0.00000*
(PBZT20_630K_cubic) Lead Barium Zirconium Titanium Oxide top
Crystal data top
Pb0.8Ba0.2Zi0.65Ti0.35O3V = 69.51 (1) Å3
Cubic, Pm3mX-ray radiation
Hall symbol: -P 4 2 3T = 630 K
a = 4.111610 (17) Å
Data collection top
Si monochromatork =
θ/2θ step scansl =
h =
Refinement top
23 reflections0 restraints
10 parameters
Special details top

Refinement. Micro-structural analysis (strain): The parameter X was used in the Rietveld refinement. The standard deviations appearing in the global average apparent size and strain is calculated using the different reciprocal lattice directions. It is a measure of the degree of anisotropy, not of the estimated error. Average maximum strain and standard deviation (anisotropy):2.4176(0.0005)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Pb10.000000.000000.000000.02193 (4)*0.80000
Ba10.000000.000000.000000.02193 (4)*0.20000
Zr10.500000.500000.500000.00000*0.65000
Ti10.500000.500000.500000.00000*0.35000
O10.500000.500000.000000.0196 (2)*
(PBZT_30_300K_cubic) Lead Barium Zirconium Titanium Oxide top
Crystal data top
Pb0.7Ba0.3Zi0.65Ti0.35O3V = 69.55 (1) Å3
Cubic, Pm3mX-ray radiation
Hall symbol: -P 4 2 3T = 300 K
a = 4.11241 (6) Å
Data collection top
Si monochromatork =
θ/2θ step scansl =
h =
Refinement top
28 reflections0 restraints
13 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Pb10.000000.000000.000000.0239 (4)*0.70000
Ba10.000000.000000.000000.0239 (4)*0.30000
Zr10.500000.500000.500000.0002 (5)*0.65000
Ti10.500000.500000.500000.0002 (5)*0.35000
O10.500000.500000.000000.0206 (19)*
(PBZT_40_300K_cubic) Lead Barium Zirconium Titanium Oxide top
Crystal data top
Pb0.6Ba0.4Zi0.65Ti0.35O3V = 69.73 (1) Å3
Cubic, Pm3mX-ray radiation
Hall symbol: -P 4 2 3T = 300 K
a = 4.11604 (2) Å
Data collection top
Si monochromatork =
θ/2θ step scansl =
h =
Refinement top
30 reflections0 restraints
8 parameters
Special details top

Refinement. Micro-structural analysis (strain): Broadening Model (Quartic form) Micro-structural analysis (size): The parameter Y was used in the Rietveld refinement. The standard deviations appearing in the global average apparent size and strain is calculated using the different reciprocal lattice directions. It is a measure of the degree of anisotropy, not of the estimated error. Average apparent size and standard deviation (anisotropy):1180.46 (0.89) Average maximum strain and standard deviation (anisotropy):6.9758 (0.2622)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Pb10.000000.000000.000000.0217 (3)*0.60000
Ba10.000000.000000.000000.0217 (3)*0.40000
Zr10.500000.500000.500000.00000*0.65000
Ti10.500000.500000.500000.00000*0.35000
O10.500000.500000.000000.0035 (10)*
 

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