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High-resolution neutron diffraction on the important piezoelectric lead zirconate titanate (PZT) has found that oxygen disorder exists well into the cubic phase. This unexpected result shows that within this phase there persists a remnant of the tilted oxygen octahedra present within the room-temperature ferroelectric phase. The result is that the cubic phase, far from having a simple crystal structure, exhibits a more complex local structure than had hitherto been thought.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S010876811103936X/kd5056sup1.cif
Contains datablocks global, PZ-523K_overall, PZ-573K_overall, PZT0.05-513K_overall, PZT0.05-573K_overall, PZT0.05-673K_overall, PZT0.1-563K_overall, PZT0.1-623K_overall, PZT0.4-673K_overall, PZT0.45-703K_overall, PZT0.48-703K_overall, PZT0.5-753K_overall, PZT0.6-723K_overall, PT-803K_overall, PZ-523K_phase1, PZ-573K_phase1, PZT0.05-513K_phase1, PZT0.05-513K_phase2, PZT0.05-573K_phase1, PZT0.05-573K_phase2, PZT0.05-673K_phase1, PZT0.05-673K_phase2, PZT0.1-563K_phase1, PZT0.1-623K_phase1, PZT0.4-673K_phase1, PZT0.45-703K_phase1, PZT0.48-703K_phase1, PZT0.5-753K_phase1, PZT0.6-723K_phase1, PT-803K_phase1

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup2.rtv
Contains datablock PbTiO3_803Kprofile

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup3.rtv
Contains datablock PbZrO3_523Kprofile

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup4.rtv
Contains datablock PbZrO3_573Kprofile

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup5.rtv
Contains datablock PbZr0.6Ti0.4O3_673Kprofile

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup6.rtv
Contains datablock PbZr0.5Ti0.5O3_753Kprofile

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup7.rtv
Contains datablock PbZr0.4Ti0.6O3_723Kprofile

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup8.rtv
Contains datablock PbZr0.55Ti0.45O3_703Kprofile

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup9.rtv
Contains datablock PbZr0.52Ti0.48O3_703Kprofile

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup10.rtv
Contains datablock PbZr0.9Ti0.1_563Kprofile

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup11.rtv
Contains datablock PbZr0.9Ti0.1O3_623Kprofile

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup12.rtv
Contains datablock PbZr0.95Ti0.05O3_513Kprofile

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup13.rtv
Contains datablock PbZr0.95Ti0.05O3_573Kprofile

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup14.rtv
Contains datablock PbZr0.95Ti0.05O3_673Kprofile

Computing details top

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
(PZ-523K_phase1) Lead zirconate titanate top
Crystal data top
PbZrO3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 523 K
a = 4.159724 (4) Åwhite
V = 71.98 (1) Å3cylinder, 15 × 20 mm
Data collection top
HRPD, ISIS
diffractometer
Scan method: time of flight
Radiation source: Neutron2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Refinement top
Least-squares matrix: full with fixed elements per cycleProfile function: pseudo-Voigt
Rp = 0.02933 parameters
Rwp = 0.036Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2
Rexp = 0.024
χ2 = 2.250Background function: polynomial
? data points
Crystal data top
PbZrO3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 523 K
a = 4.159724 (4) Åcylinder, 15 × 20 mm
V = 71.98 (1) Å3
Data collection top
HRPD, ISIS
diffractometer
2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Scan method: time of flight
Refinement top
Rp = 0.029χ2 = 2.250
Rwp = 0.036? data points
Rexp = 0.02433 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pb10.0583 (2)0.0583 (2)0.0583 (2)000
Zr10.0111 (1)0.0111 (1)0.0111 (1)000
O10.0670 (2)0.0670 (2)0.0088 (2)000
Geometric parameters (Å, º) top
Pb1—O1i2.9414Pb1—O1x2.9414
Pb1—O1ii2.9414Pb1—O1xi2.9414
Pb1—O1iii2.9414Pb1—O1xii2.9414
Pb1—O1iv2.9414Zr1—O1xiii2.0799
Pb1—O1v2.9414Zr1—O1ix2.0799
Pb1—O1vi2.9414Zr1—O1v2.0799
Pb1—O1vii2.9414Zr1—O1i2.0799
Pb1—O1viii2.9414Zr1—O1xiv2.0799
Pb1—O1ix2.9414Zr1—O1xv2.0799
O1xiii—Zr1xiii—O1xiv90.000
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z+1; (iii) x, y+1, z+1; (iv) x+1, y+1, z+1; (v) x, z+1, y; (vi) x+1, z+1, y; (vii) x, z+1, y+1; (viii) x+1, z+1, y+1; (ix) z+1, x, y; (x) z+1, x+1, y; (xi) z+1, x, y+1; (xii) z+1, x+1, y+1; (xiii) x, y, z; (xiv) x, z, y; (xv) z, x, y.
(PZ-573K_phase1) Lead zirconate titanate top
Crystal data top
PbZrO3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 573 K
a = 4.161303 (4) Åwhite
V = 72.06 (1) Å3cylinder, 15 × 20 mm
Data collection top
HRPD, ISIS
diffractometer
Scan method: time of flight
Radiation source: Neutron2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Refinement top
Least-squares matrix: full with fixed elements per cycleProfile function: pseudo-Voigt
Rp = 0.02833 parameters
Rwp = 0.035Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2
Rexp = 0.024
χ2 = 2.103Background function: polynomial
? data points
Crystal data top
PbZrO3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 573 K
a = 4.161303 (4) Åcylinder, 15 × 20 mm
V = 72.06 (1) Å3
Data collection top
HRPD, ISIS
diffractometer
2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Scan method: time of flight
Refinement top
Rp = 0.028χ2 = 2.103
Rwp = 0.035? data points
Rexp = 0.02433 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pb10.0598 (2)0.0598 (2)0.0598 (2)000
Zr10.0116 (1)0.0116 (1)0.0116 (1)000
O10.0663 (2)0.0663 (2)0.0093 (2)000
Geometric parameters (Å, º) top
Pb1—O1i2.9425Pb1—O1x2.9425
Pb1—O1ii2.9425Pb1—O1xi2.9425
Pb1—O1iii2.9425Pb1—O1xii2.9425
Pb1—O1iv2.9425Zr1—O1xiii2.0807
Pb1—O1v2.9425Zr1—O1ix2.0807
Pb1—O1vi2.9425Zr1—O1v2.0807
Pb1—O1vii2.9425Zr1—O1i2.0807
Pb1—O1viii2.9425Zr1—O1xiv2.0807
Pb1—O1ix2.9425Zr1—O1xv2.0807
O1xiii—Zr1xiii—O1xiv90.000
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z+1; (iii) x, y+1, z+1; (iv) x+1, y+1, z+1; (v) x, z+1, y; (vi) x+1, z+1, y; (vii) x, z+1, y+1; (viii) x+1, z+1, y+1; (ix) z+1, x, y; (x) z+1, x+1, y; (xi) z+1, x, y+1; (xii) z+1, x+1, y+1; (xiii) x, y, z; (xiv) x, z, y; (xv) z, x, y.
(PZT0.05-513K_phase1) Lead zirconate titanate top
Crystal data top
PbZr0.95Ti0.05O3? radiation
Mr = ?T = 513 K
Cubic, Pm3mwhite
a = 4.15212 (2) Åcylinder, 12 × 20 mm
V = 71.58 (1) Å3Specimen preparation: Prepared at 1173 K
Z = 1
Data collection top
HRPD, ISIS
diffractometer
Scan method: time of flight
Radiation source: Neutron2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Refinement top
Least-squares matrix: full with fixed elements per cycleProfile function: pseudo-Voigt
Rp = 0.02023 parameters
Rwp = 0.024Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2
Rexp = 0.025
χ2 = 0.922Background function: polynomial
? data points
Crystal data top
PbZr0.95Ti0.05O3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 513 K
a = 4.15212 (2) Åcylinder, 12 × 20 mm
V = 71.58 (1) Å3
Data collection top
HRPD, ISIS
diffractometer
2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Scan method: time of flight
Refinement top
Rp = 0.020χ2 = 0.922
Rwp = 0.024? data points
Rexp = 0.02523 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pb10.0609 (3)0.0609 (3)0.0609 (3)000
Zr10.0129 (2)0.0129 (2)0.0129 (2)000
Ti10.0129 (2)0.0129 (2)0.0129 (2)000
O10.0633 (4)0.0633 (4)0.0119 (4)000
Geometric parameters (Å, º) top
Pb1—O1i2.9360Zr1—O1xiii2.0761
Pb1—O1ii2.9360Zr1—O1ix2.0761
Pb1—O1iii2.9360Zr1—O1v2.0761
Pb1—O1iv2.9360Zr1—O1i2.0761
Pb1—O1v2.9360Zr1—O1xiv2.0761
Pb1—O1vi2.9360Zr1—O1xv2.0761
Pb1—O1vii2.9360Ti1—O1ix2.0761
Pb1—O1viii2.9360Ti1—O1v2.0761
Pb1—O1ix2.9360Ti1—O1i2.0761
Pb1—O1x2.9360Ti1—O1xiv2.0761
Pb1—O1xi2.9360Ti1—O1xv2.0761
Pb1—O1xii2.9360Ti1—O1ix2.0761
O1xiii—Zr1xiii—O1xiv90.000
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z+1; (iii) x, y+1, z+1; (iv) x+1, y+1, z+1; (v) x, z+1, y; (vi) x+1, z+1, y; (vii) x, z+1, y+1; (viii) x+1, z+1, y+1; (ix) z+1, x, y; (x) z+1, x+1, y; (xi) z+1, x, y+1; (xii) z+1, x+1, y+1; (xiii) x, y, z; (xiv) x, z, y; (xv) z, x, y.
(PZT0.05-513K_phase2) Lead zirconate titanate top
Crystal data top
PbZr0.95Ti0.05O3? radiation
Mr = ?T = 513 K
Cubic, Pm3mwhite
a = 4.1553 (1) Åcylinder, 12 × 20 mm
V = 71.75 (1) Å3Specimen preparation: Prepared at 1173 K
Z = 1
Data collection top
HRPD, ISIS
diffractometer
Scan method: time of flight
Radiation source: Neutron2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Refinement top
Least-squares matrix: full with fixed elements per cycleProfile function: pseudo-Voigt
Rp = 0.02023 parameters
Rwp = 0.024Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2
Rexp = 0.025
χ2 = 0.922Background function: polynomial
? data points
Crystal data top
PbZr0.95Ti0.05O3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 513 K
a = 4.1553 (1) Åcylinder, 12 × 20 mm
V = 71.75 (1) Å3
Data collection top
HRPD, ISIS
diffractometer
2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Scan method: time of flight
Refinement top
Rp = 0.020χ2 = 0.922
Rwp = 0.024? data points
Rexp = 0.02523 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pb10.0622 (5)0.0622 (5)0.0622 (5)000
Zr10.0075 (2)0.0075 (2)0.0075 (2)000
Ti10.0075 (2)0.0075 (2)0.0075 (2)000
O10.0648 (6)0.0648 (6)0.0116 (6)000
Geometric parameters (Å, º) top
Pb1—O1i2.9383Zr1—O1xiii2.0777
Pb1—O1ii2.9383Zr1—O1ix2.0777
Pb1—O1iii2.9383Zr1—O1v2.0777
Pb1—O1iv2.9383Zr1—O1i2.0777
Pb1—O1v2.9383Zr1—O1xiv2.0777
Pb1—O1vi2.9383Zr1—O1xv2.0777
Pb1—O1vii2.9383Ti1—O1ix2.0777
Pb1—O1viii2.9383Ti1—O1v2.0777
Pb1—O1ix2.9383Ti1—O1i2.0777
Pb1—O1x2.9383Ti1—O1xiv2.0777
Pb1—O1xi2.9383Ti1—O1xv2.0777
Pb1—O1xii2.9383Ti1—O1ix2.0777
O1xiii—Zr1xiii—O1xiv90.000
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z+1; (iii) x, y+1, z+1; (iv) x+1, y+1, z+1; (v) x, z+1, y; (vi) x+1, z+1, y; (vii) x, z+1, y+1; (viii) x+1, z+1, y+1; (ix) z+1, x, y; (x) z+1, x+1, y; (xi) z+1, x, y+1; (xii) z+1, x+1, y+1; (xiii) x, y, z; (xiv) x, z, y; (xv) z, x, y.
(PZT0.05-573K_phase1) Lead zirconate titanate top
Crystal data top
PbZr0.95Ti0.05O3? radiation
Mr = ?T = 573 K
Cubic, Pm3mwhite
a = 4.15378 (1) Åcylinder, 12 × 20 mm
V = 71.67 (1) Å3Specimen preparation: Prepared at 1173 K
Z = 1
Data collection top
HRPD, ISIS
diffractometer
Scan method: time of flight
Radiation source: Neutron2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Refinement top
Least-squares matrix: full with fixed elements per cycleProfile function: pseudo-Voigt
Rp = 0.02023 parameters
Rwp = 0.023Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2
Rexp = 0.025
χ2 = 0.884Background function: polynomial
? data points
Crystal data top
PbZr0.95Ti0.05O3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 573 K
a = 4.15378 (1) Åcylinder, 12 × 20 mm
V = 71.67 (1) Å3
Data collection top
HRPD, ISIS
diffractometer
2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Scan method: time of flight
Refinement top
Rp = 0.020χ2 = 0.884
Rwp = 0.023? data points
Rexp = 0.02523 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pb10.0612 (3)0.0612 (3)0.0612 (3)000
Zr10.0133 (2)0.0133 (2)0.0133 (2)000
Ti10.0133 (2)0.0133 (2)0.0133 (2)000
O10.0631 (3)0.0631 (3)0.0105 (3)000
Geometric parameters (Å, º) top
Pb1—O1i2.9372Zr1—O1xiii2.0769
Pb1—O1ii2.9372Zr1—O1ix2.0769
Pb1—O1iii2.9372Zr1—O1v2.0769
Pb1—O1iv2.9372Zr1—O1i2.0769
Pb1—O1v2.9372Zr1—O1xiv2.0769
Pb1—O1vi2.9372Zr1—O1xv2.0769
Pb1—O1vii2.9372Ti1—O1ix2.0769
Pb1—O1viii2.9372Ti1—O1v2.0769
Pb1—O1ix2.9372Ti1—O1i2.0769
Pb1—O1x2.9372Ti1—O1xiv2.0769
Pb1—O1xi2.9372Ti1—O1xv2.0769
Pb1—O1xii2.9372Ti1—O1ix2.0769
O1xiii—Zr1xiii—O1xiv90.000
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z+1; (iii) x, y+1, z+1; (iv) x+1, y+1, z+1; (v) x, z+1, y; (vi) x+1, z+1, y; (vii) x, z+1, y+1; (viii) x+1, z+1, y+1; (ix) z+1, x, y; (x) z+1, x+1, y; (xi) z+1, x, y+1; (xii) z+1, x+1, y+1; (xiii) x, y, z; (xiv) x, z, y; (xv) z, x, y.
(PZT0.05-573K_phase2) Lead zirconate titanate top
Crystal data top
PbZr0.95Ti0.05O3? radiation
Mr = ?T = 573 K
Cubic, Pm3mwhite
a = 4.1574 (2) Åcylinder, 12 × 20 mm
V = 71.86 (1) Å3Specimen preparation: Prepared at 1173 K
Z = 1
Data collection top
HRPD, ISIS
diffractometer
Scan method: time of flight
Radiation source: Neutron2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Refinement top
Least-squares matrix: full with fixed elements per cycleProfile function: pseudo-Voigt
Rp = 0.02023 parameters
Rwp = 0.023Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2
Rexp = 0.025
χ2 = 0.884Background function: polynomial
? data points
Crystal data top
PbZr0.95Ti0.05O3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 573 K
a = 4.1574 (2) Åcylinder, 12 × 20 mm
V = 71.86 (1) Å3
Data collection top
HRPD, ISIS
diffractometer
2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Scan method: time of flight
Refinement top
Rp = 0.020χ2 = 0.884
Rwp = 0.023? data points
Rexp = 0.02523 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pb10.0622 (5)0.0622 (5)0.0622 (5)000
Zr10.0080 (2)0.0080 (2)0.0080 (2)000
Ti10.0080 (2)0.0080 (2)0.0080 (2)000
O10.0644 (6)0.0644 (6)0.0109 (6)000
Geometric parameters (Å, º) top
Pb1—O1i2.9398Zr1—O1xiii2.0787
Pb1—O1ii2.9398Zr1—O1ix2.0787
Pb1—O1iii2.9398Zr1—O1v2.0787
Pb1—O1iv2.9398Zr1—O1i2.0787
Pb1—O1v2.9398Zr1—O1xiv2.0787
Pb1—O1vi2.9398Zr1—O1xv2.0787
Pb1—O1vii2.9398Ti1—O1ix2.0787
Pb1—O1viii2.9398Ti1—O1v2.0787
Pb1—O1ix2.9398Ti1—O1i2.0787
Pb1—O1x2.9398Ti1—O1xiv2.0787
Pb1—O1xi2.9398Ti1—O1xv2.0787
Pb1—O1xii2.9398Ti1—O1ix2.0787
O1xiii—Zr1xiii—O1xiv90.000
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z+1; (iii) x, y+1, z+1; (iv) x+1, y+1, z+1; (v) x, z+1, y; (vi) x+1, z+1, y; (vii) x, z+1, y+1; (viii) x+1, z+1, y+1; (ix) z+1, x, y; (x) z+1, x+1, y; (xi) z+1, x, y+1; (xii) z+1, x+1, y+1; (xiii) x, y, z; (xiv) x, z, y; (xv) z, x, y.
(PZT0.05-673K_phase1) Lead zirconate titanate top
Crystal data top
PbZr0.95Ti0.05O3? radiation
Mr = ?T = 673 K
Cubic, Pm3mwhite
a = 4.15704 (1) Åcylinder, 12 × 20 mm
V = 71.84 (1) Å3Specimen preparation: Prepared at 1173 K
Z = 1
Data collection top
HRPD, ISIS
diffractometer
Scan method: time of flight
Radiation source: Neutron2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Refinement top
Least-squares matrix: full with fixed elements per cycleProfile function: pseudo-Voigt
Rp = 0.02023 parameters
Rwp = 0.023Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2
Rexp = 0.025
χ2 = 0.846Background function: polynomial
? data points
Crystal data top
PbZr0.95Ti0.05O3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 673 K
a = 4.15704 (1) Åcylinder, 12 × 20 mm
V = 71.84 (1) Å3
Data collection top
HRPD, ISIS
diffractometer
2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Scan method: time of flight
Refinement top
Rp = 0.020χ2 = 0.846
Rwp = 0.023? data points
Rexp = 0.02523 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pb10.0641 (3)0.0641 (3)0.0641 (3)000
Zr10.0147 (2)0.0147 (2)0.0147 (2)000
Ti10.0147 (2)0.0147 (2)0.0147 (2)000
O10.0638 (3)0.0638 (3)0.0114 (3)000
Geometric parameters (Å, º) top
Pb1—O1i2.9395Zr1—O1xiii2.0785
Pb1—O1ii2.9395Zr1—O1ix2.0785
Pb1—O1iii2.9395Zr1—O1v2.0785
Pb1—O1iv2.9395Zr1—O1i2.0785
Pb1—O1v2.9395Zr1—O1xiv2.0785
Pb1—O1vi2.9395Zr1—O1xv2.0785
Pb1—O1vii2.9395Ti1—O1ix2.0785
Pb1—O1viii2.9395Ti1—O1v2.0785
Pb1—O1ix2.9395Ti1—O1i2.0785
Pb1—O1x2.9395Ti1—O1xiv2.0785
Pb1—O1xi2.9395Ti1—O1xv2.0785
Pb1—O1xii2.9395Ti1—O1ix2.0785
O1xiii—Zr1xiii—O1xiv90.000
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z+1; (iii) x, y+1, z+1; (iv) x+1, y+1, z+1; (v) x, z+1, y; (vi) x+1, z+1, y; (vii) x, z+1, y+1; (viii) x+1, z+1, y+1; (ix) z+1, x, y; (x) z+1, x+1, y; (xi) z+1, x, y+1; (xii) z+1, x+1, y+1; (xiii) x, y, z; (xiv) x, z, y; (xv) z, x, y.
(PZT0.05-673K_phase2) Lead zirconate titanate top
Crystal data top
PbZr0.95Ti0.05O3? radiation
Mr = ?T = 673 K
Cubic, Pm3mwhite
a = 4.1609 (1) Åcylinder, 12 × 20 mm
V = 72.04 (1) Å3Specimen preparation: Prepared at 1173 K
Z = 1
Data collection top
HRPD, ISIS
diffractometer
Scan method: time of flight
Radiation source: Neutron2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Refinement top
Least-squares matrix: full with fixed elements per cycleProfile function: pseudo-Voigt
Rp = 0.02023 parameters
Rwp = 0.023Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2
Rexp = 0.025
χ2 = 0.846Background function: polynomial
? data points
Crystal data top
PbZr0.95Ti0.05O3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 673 K
a = 4.1609 (1) Åcylinder, 12 × 20 mm
V = 72.04 (1) Å3
Data collection top
HRPD, ISIS
diffractometer
2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Scan method: time of flight
Refinement top
Rp = 0.020χ2 = 0.846
Rwp = 0.023? data points
Rexp = 0.02523 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pb10.0654 (5)0.0654 (5)0.0654 (5)000
Zr10.0091 (3)0.0091 (3)0.0091 (3)000
Ti10.0091 (3)0.0091 (3)0.0091 (3)000
O10.0644 (6)0.0644 (6)0.0124 (7)000
Geometric parameters (Å, º) top
Pb1—O1i2.9422Zr1—O1xiii2.0805
Pb1—O1ii2.9422Zr1—O1ix2.0805
Pb1—O1iii2.9422Zr1—O1v2.0805
Pb1—O1iv2.9422Zr1—O1i2.0805
Pb1—O1v2.9422Zr1—O1xiv2.0805
Pb1—O1vi2.9422Zr1—O1xv2.0805
Pb1—O1vii2.9422Ti1—O1ix2.0805
Pb1—O1viii2.9422Ti1—O1v2.0805
Pb1—O1ix2.9422Ti1—O1i2.0805
Pb1—O1x2.9422Ti1—O1xiv2.0805
Pb1—O1xi2.9422Ti1—O1xv2.0805
Pb1—O1xii2.9422Ti1—O1ix2.0805
O1xiii—Zr1xiii—O1xiv90.000
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z+1; (iii) x, y+1, z+1; (iv) x+1, y+1, z+1; (v) x, z+1, y; (vi) x+1, z+1, y; (vii) x, z+1, y+1; (viii) x+1, z+1, y+1; (ix) z+1, x, y; (x) z+1, x+1, y; (xi) z+1, x, y+1; (xii) z+1, x+1, y+1; (xiii) x, y, z; (xiv) x, z, y; (xv) z, x, y.
(PZT0.1-563K_phase1) Lead zirconate titanate top
Crystal data top
PbZr0.90Ti0.10O3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 563 K
a = 4.143370 (3) Åwhite
V = 71.13 (1) Å3cylinder, 12 × 20 mm
Data collection top
HRPD, ISIS
diffractometer
Scan method: time of flight
Radiation source: Neutron2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Refinement top
Least-squares matrix: full with fixed elements per cycleProfile function: pseudo-Voigt
Rp = 0.02315 parameters
Rwp = 0.028Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2
Rexp = 0.027
χ2 = 1.124Background function: polynomial
? data points
Crystal data top
PbZr0.90Ti0.10O3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 563 K
a = 4.143370 (3) Åcylinder, 12 × 20 mm
V = 71.13 (1) Å3
Data collection top
HRPD, ISIS
diffractometer
2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Scan method: time of flight
Refinement top
Rp = 0.023χ2 = 1.124
Rwp = 0.028? data points
Rexp = 0.02715 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pb10.0631 (2)0.0631 (2)0.0631 (2)000
Zr10.0121 (1)0.0121 (1)0.0121 (1)000
Ti10.0121 (1)0.0121 (1)0.0121 (1)000
O10.0597 (2)0.0597 (2)0.0125 (2)000
Geometric parameters (Å, º) top
Pb1—O1i2.9298Zr1—O1xiii2.0717
Pb1—O1ii2.9298Zr1—O1ix2.0717
Pb1—O1iii2.9298Zr1—O1v2.0717
Pb1—O1iv2.9298Zr1—O1i2.0717
Pb1—O1v2.9298Zr1—O1xiv2.0717
Pb1—O1vi2.9298Zr1—O1xv2.0717
Pb1—O1vii2.9298Ti1—O1ix2.0717
Pb1—O1viii2.9298Ti1—O1v2.0717
Pb1—O1ix2.9298Ti1—O1i2.0717
Pb1—O1x2.9298Ti1—O1xiv2.0717
Pb1—O1xi2.9298Ti1—O1xv2.0717
Pb1—O1xii2.9298Ti1—O1ix2.0717
O1xiii—Zr1xiii—O1xiv90.000
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z+1; (iii) x, y+1, z+1; (iv) x+1, y+1, z+1; (v) x, z+1, y; (vi) x+1, z+1, y; (vii) x, z+1, y+1; (viii) x+1, z+1, y+1; (ix) z+1, x, y; (x) z+1, x+1, y; (xi) z+1, x, y+1; (xii) z+1, x+1, y+1; (xiii) x, y, z; (xiv) x, z, y; (xv) z, x, y.
(PZT0.1-623K_phase1) Lead zirconate titanate top
Crystal data top
PbZr0.90Ti0.10O3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 623 K
a = 4.144990 (3) Åwhite
V = 71.22 (1) Å3cylinder, 12 × 20 mm
Data collection top
HRPD, ISIS
diffractometer
Scan method: time of flight
Radiation source: Neutron2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Refinement top
Least-squares matrix: full with fixed elements per cycleProfile function: pseudo-Voigt
Rp = 0.02415 parameters
Rwp = 0.026Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2
Rexp = 0.021
χ2 = 1.588Background function: polynomial
? data points
Crystal data top
PbZr0.90Ti0.10O3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 623 K
a = 4.144990 (3) Åcylinder, 12 × 20 mm
V = 71.22 (1) Å3
Data collection top
HRPD, ISIS
diffractometer
2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Scan method: time of flight
Refinement top
Rp = 0.024χ2 = 1.588
Rwp = 0.026? data points
Rexp = 0.02115 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pb10.0603 (2)0.0603 (2)0.0603 (2)000
Zr10.0098 (1)0.0098 (1)0.0098 (1)000
Ti10.0098 (1)0.0098 (1)0.0098 (1)000
O10.0571 (2)0.0571 (2)0.0094 (2)000
Geometric parameters (Å, º) top
Pb1—O1i2.9310Zr1—O1xiii2.0725
Pb1—O1ii2.9310Zr1—O1ix2.0725
Pb1—O1iii2.9310Zr1—O1v2.0725
Pb1—O1iv2.9310Zr1—O1i2.0725
Pb1—O1v2.9310Zr1—O1xiv2.0725
Pb1—O1vi2.9310Zr1—O1xv2.0725
Pb1—O1vii2.9310Ti1—O1ix2.0725
Pb1—O1viii2.9310Ti1—O1v2.0725
Pb1—O1ix2.9310Ti1—O1i2.0725
Pb1—O1x2.9310Ti1—O1xiv2.0725
Pb1—O1xi2.9310Ti1—O1xv2.0725
Pb1—O1xii2.9310Ti1—O1ix2.0725
O1xiii—Zr1xiii—O1xiv90.000
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z+1; (iii) x, y+1, z+1; (iv) x+1, y+1, z+1; (v) x, z+1, y; (vi) x+1, z+1, y; (vii) x, z+1, y+1; (viii) x+1, z+1, y+1; (ix) z+1, x, y; (x) z+1, x+1, y; (xi) z+1, x, y+1; (xii) z+1, x+1, y+1; (xiii) x, y, z; (xiv) x, z, y; (xv) z, x, y.
(PZT0.4-673K_phase1) Lead zirconate titanate top
Crystal data top
PbZr0.6Ti0.4O3? radiation
Mr = ?T = 673 K
Cubic, Pm3mwhite
a = 4.091698 (6) Åcylinder, 12 × 20 mm
V = 68.50 (1) Å3Specimen preparation: Prepared at 1173 K
Z = 1
Data collection top
HRPD, ISIS
diffractometer
Scan method: time of flight
Radiation source: Neutron2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Refinement top
Least-squares matrix: full with fixed elements per cycleProfile function: pseudo-Voigt
Rp = 0.02715 parameters
Rwp = 0.032Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2
Rexp = 0.033
χ2 = 0.884Background function: polynomial
? data points
Crystal data top
PbZr0.6Ti0.4O3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 673 K
a = 4.091698 (6) Åcylinder, 12 × 20 mm
V = 68.50 (1) Å3
Data collection top
HRPD, ISIS
diffractometer
2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Scan method: time of flight
Refinement top
Rp = 0.027χ2 = 0.884
Rwp = 0.032? data points
Rexp = 0.03315 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pb10.0671 (3)0.0671 (3)0.0671 (3)000
Zr10.0179 (3)0.0179 (3)0.0179 (3)000
Ti10.0179 (3)0.0179 (3)0.0179 (3)000
O10.0530 (3)0.0530 (3)0.0240 (3)000
Geometric parameters (Å, º) top
Pb1—O1i2.8933Zr1—O1xiii2.0458
Pb1—O1ii2.8933Zr1—O1ix2.0458
Pb1—O1iii2.8933Zr1—O1v2.0458
Pb1—O1iv2.8933Zr1—O1i2.0458
Pb1—O1v2.8933Zr1—O1xiv2.0458
Pb1—O1vi2.8933Zr1—O1xv2.0458
Pb1—O1vii2.8933Ti1—O1ix2.0458
Pb1—O1viii2.8933Ti1—O1v2.0458
Pb1—O1ix2.8933Ti1—O1i2.0458
Pb1—O1x2.8933Ti1—O1xiv2.0458
Pb1—O1xi2.8933Ti1—O1xv2.0458
Pb1—O1xii2.8933Ti1—O1ix2.0458
O1xiii—Zr1xiii—O1xiv90.000
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z+1; (iii) x, y+1, z+1; (iv) x+1, y+1, z+1; (v) x, z+1, y; (vi) x+1, z+1, y; (vii) x, z+1, y+1; (viii) x+1, z+1, y+1; (ix) z+1, x, y; (x) z+1, x+1, y; (xi) z+1, x, y+1; (xii) z+1, x+1, y+1; (xiii) x, y, z; (xiv) x, z, y; (xv) z, x, y.
(PZT0.45-703K_phase1) Lead zirconate titanate top
Crystal data top
PbZr0.55Ti0.45O3? radiation
Mr = ?T = 703 K
Cubic, Pm3mwhite
a = 4.082661 (4) Åcylinder, 12 × 20 mm
V = 68.05 (1) Å3Specimen preparation: Prepared at 1173 K
Z = 1
Data collection top
HRPD, ISIS
diffractometer
Scan method: time of flight
Radiation source: Neutron2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Refinement top
Least-squares matrix: full with fixed elements per cycleProfile function: pseudo-Voigt
Rp = 0.02315 parameters
Rwp = 0.027Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2
Rexp = 0.026
χ2 = 1.124Background function: polynomial
? data points
Crystal data top
PbZr0.55Ti0.45O3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 703 K
a = 4.082661 (4) Åcylinder, 12 × 20 mm
V = 68.05 (1) Å3
Data collection top
HRPD, ISIS
diffractometer
2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Scan method: time of flight
Refinement top
Rp = 0.023χ2 = 1.124
Rwp = 0.027? data points
Rexp = 0.02615 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pb10.0616 (2)0.0616 (2)0.0616 (2)000
Zr10.0118 (2)0.0118 (2)0.0118 (2)000
Ti10.0118 (2)0.0118 (2)0.0118 (2)000
O10.0459 (2)0.0459 (2)0.0189 (2)000
Geometric parameters (Å, º) top
Pb1—O1i2.8869Zr1—O1xiii2.0413
Pb1—O1ii2.8869Zr1—O1ix2.0413
Pb1—O1iii2.8869Zr1—O1v2.0413
Pb1—O1iv2.8869Zr1—O1i2.0413
Pb1—O1v2.8869Zr1—O1xiv2.0413
Pb1—O1vi2.8869Zr1—O1xv2.0413
Pb1—O1vii2.8869Ti1—O1ix2.0413
Pb1—O1viii2.8869Ti1—O1v2.0413
Pb1—O1ix2.8869Ti1—O1i2.0413
Pb1—O1x2.8869Ti1—O1xiv2.0413
Pb1—O1xi2.8869Ti1—O1xv2.0413
Pb1—O1xii2.8869Ti1—O1ix2.0413
O1xiii—Zr1xiii—O1xiv90.000
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z+1; (iii) x, y+1, z+1; (iv) x+1, y+1, z+1; (v) x, z+1, y; (vi) x+1, z+1, y; (vii) x, z+1, y+1; (viii) x+1, z+1, y+1; (ix) z+1, x, y; (x) z+1, x+1, y; (xi) z+1, x, y+1; (xii) z+1, x+1, y+1; (xiii) x, y, z; (xiv) x, z, y; (xv) z, x, y.
(PZT0.48-703K_phase1) Lead zirconate titanate top
Crystal data top
PbZr0.52Ti0.48O3? radiation
Mr = ?T = 703 K
Cubic, Pm3mwhite
a = 4.076773 (5) Åcylinder, 12 × 20 mm
V = 67.76 (1) Å3Specimen preparation: Prepared at 1173 K
Z = 1
Data collection top
HRPD, ISIS
diffractometer
Scan method: time of flight
Radiation source: Neutron2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Refinement top
Least-squares matrix: full with fixed elements per cycleProfile function: pseudo-Voigt
Rp = 0.02715 parameters
Rwp = 0.031Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2
Rexp = 0.031
χ2 = 0.960Background function: polynomial
? data points
Crystal data top
PbZr0.52Ti0.48O3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 703 K
a = 4.076773 (5) Åcylinder, 12 × 20 mm
V = 67.76 (1) Å3
Data collection top
HRPD, ISIS
diffractometer
2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Scan method: time of flight
Refinement top
Rp = 0.027χ2 = 0.960
Rwp = 0.031? data points
Rexp = 0.03115 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pb10.0611 (3)0.0611 (3)0.0611 (3)000
Zr10.0120 (3)0.0120 (3)0.0120 (3)000
Ti10.0120 (3)0.0120 (3)0.0120 (3)000
O10.0459 (3)0.0459 (3)0.0206 (3)000
Geometric parameters (Å, º) top
Pb1—O1i2.8827Zr1—O1xiii2.0384
Pb1—O1ii2.8827Zr1—O1ix2.0384
Pb1—O1iii2.8827Zr1—O1v2.0384
Pb1—O1iv2.8827Zr1—O1i2.0384
Pb1—O1v2.8827Zr1—O1xiv2.0384
Pb1—O1vi2.8827Zr1—O1xv2.0384
Pb1—O1vii2.8827Ti1—O1ix2.0384
Pb1—O1viii2.8827Ti1—O1v2.0384
Pb1—O1ix2.8827Ti1—O1i2.0384
Pb1—O1x2.8827Ti1—O1xiv2.0384
Pb1—O1xi2.8827Ti1—O1xv2.0384
Pb1—O1xii2.8827Ti1—O1ix2.0384
O1xiii—Zr1xiii—O1xiv90.000
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z+1; (iii) x, y+1, z+1; (iv) x+1, y+1, z+1; (v) x, z+1, y; (vi) x+1, z+1, y; (vii) x, z+1, y+1; (viii) x+1, z+1, y+1; (ix) z+1, x, y; (x) z+1, x+1, y; (xi) z+1, x, y+1; (xii) z+1, x+1, y+1; (xiii) x, y, z; (xiv) x, z, y; (xv) z, x, y.
(PZT0.5-753K_phase1) Lead zirconate titanate top
Crystal data top
PbZr0.5Ti0.5O3? radiation
Mr = ?T = 753 K
Cubic, Pm3mwhite
a = 4.074692 (6) Åcylinder, 12 × 20 mm
V = 67.65 (1) Å3Specimen preparation: Prepared at 1173 K
Z = 1
Data collection top
HRPD, ISIS
diffractometer
Scan method: time of flight
Radiation source: Neutron2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Refinement top
Least-squares matrix: full with fixed elements per cycleProfile function: pseudo-Voigt
Rp = 0.02415 parameters
Rwp = 0.029Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2
Rexp = 0.026
χ2 = 1.232Background function: polynomial
? data points
Crystal data top
PbZr0.5Ti0.5O3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 753 K
a = 4.074692 (6) Åcylinder, 12 × 20 mm
V = 67.65 (1) Å3
Data collection top
HRPD, ISIS
diffractometer
2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Scan method: time of flight
Refinement top
Rp = 0.024χ2 = 1.232
Rwp = 0.029? data points
Rexp = 0.02615 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pb10.0607 (3)0.0607 (3)0.0607 (3)000
Zr10.0121 (3)0.0121 (3)0.0121 (3)000
Ti10.0121 (3)0.0121 (3)0.0121 (3)000
O10.0457 (3)0.0457 (3)0.0209 (3)000
Geometric parameters (Å, º) top
Pb1—O1i2.8812Zr1—O1xiii2.0373
Pb1—O1ii2.8812Zr1—O1ix2.0373
Pb1—O1iii2.8812Zr1—O1v2.0373
Pb1—O1iv2.8812Zr1—O1i2.0373
Pb1—O1v2.8812Zr1—O1xiv2.0373
Pb1—O1vi2.8812Zr1—O1xv2.0373
Pb1—O1vii2.8812Ti1—O1ix2.0373
Pb1—O1viii2.8812Ti1—O1v2.0373
Pb1—O1ix2.8812Ti1—O1i2.0373
Pb1—O1x2.8812Ti1—O1xiv2.0373
Pb1—O1xi2.8812Ti1—O1xv2.0373
Pb1—O1xii2.8812Ti1—O1ix2.0373
O1xiii—Zr1xiii—O1xiv90.000
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z+1; (iii) x, y+1, z+1; (iv) x+1, y+1, z+1; (v) x, z+1, y; (vi) x+1, z+1, y; (vii) x, z+1, y+1; (viii) x+1, z+1, y+1; (ix) z+1, x, y; (x) z+1, x+1, y; (xi) z+1, x, y+1; (xii) z+1, x+1, y+1; (xiii) x, y, z; (xiv) x, z, y; (xv) z, x, y.
(PZT0.6-723K_phase1) Lead zirconate titanate top
Crystal data top
PbZr0.4Ti0.6O3? radiation
Mr = ?T = 723 K
Cubic, Pm3mwhite
a = 4.054092 (4) Åcylinder, 12 × 20 mm
V = 66.63 (1) Å3Specimen preparation: Prepared at 1173 K
Z = 1
Data collection top
HRPD, ISIS
diffractometer
Scan method: time of flight
Radiation source: Neutron2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Refinement top
Least-squares matrix: full with fixed elements per cycleProfile function: pseudo-Voigt
Rp = 0.02015 parameters
Rwp = 0.023Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2
Rexp = 0.028
χ2 = 0.656Background function: polynomial
? data points
Crystal data top
PbZr0.4Ti0.6O3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 723 K
a = 4.054092 (4) Åcylinder, 12 × 20 mm
V = 66.63 (1) Å3
Data collection top
HRPD, ISIS
diffractometer
2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Scan method: time of flight
Refinement top
Rp = 0.020χ2 = 0.656
Rwp = 0.023? data points
Rexp = 0.02815 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pb10.0570 (3)0.0570 (3)0.0570 (3)000
Zr10.0029 (4)0.0029 (4)0.0029 (4)000
Ti10.0029 (4)0.0029 (4)0.0029 (4)000
O10.0406 (2)0.0406 (2)0.0175 (3)000
Geometric parameters (Å, º) top
Pb1—O1i2.8667Zr1—O1xiii2.0270
Pb1—O1ii2.8667Zr1—O1ix2.0270
Pb1—O1iii2.8667Zr1—O1v2.0270
Pb1—O1iv2.8667Zr1—O1i2.0270
Pb1—O1v2.8667Zr1—O1xiv2.0270
Pb1—O1vi2.8667Zr1—O1xv2.0270
Pb1—O1vii2.8667Ti1—O1ix2.0270
Pb1—O1viii2.8667Ti1—O1v2.0270
Pb1—O1ix2.8667Ti1—O1i2.0270
Pb1—O1x2.8667Ti1—O1xiv2.0270
Pb1—O1xi2.8667Ti1—O1xv2.0270
Pb1—O1xii2.8667Ti1—O1ix2.0270
O1xiii—Zr1xiii—O1xiv90.000
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z+1; (iii) x, y+1, z+1; (iv) x+1, y+1, z+1; (v) x, z+1, y; (vi) x+1, z+1, y; (vii) x, z+1, y+1; (viii) x+1, z+1, y+1; (ix) z+1, x, y; (x) z+1, x+1, y; (xi) z+1, x, y+1; (xii) z+1, x+1, y+1; (xiii) x, y, z; (xiv) x, z, y; (xv) z, x, y.
(PT-803K_phase1) Lead zirconate titanate top
Crystal data top
PbTiO3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 803 K
a = 3.968811 (3) Åwhite
V = 62.52 (1) Å3cylinder, 15 × 20 mm
Data collection top
HRPD, ISIS
diffractometer
Scan method: time of flight
Radiation source: Neutron2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Refinement top
Least-squares matrix: full with fixed elements per cycleProfile function: pseudo-Voigt
Rp = 0.02415 parameters
Rwp = 0.028Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2
Rexp = 0.028
χ2 = 1.061Background function: polynomial
? data points
Crystal data top
PbTiO3Z = 1
Mr = ?? radiation
Cubic, Pm3mT = 803 K
a = 3.968811 (3) Åcylinder, 15 × 20 mm
V = 62.52 (1) Å3
Data collection top
HRPD, ISIS
diffractometer
2θfixed = 168
Specimen mounting: packed powderDistance from source to specimen: 10 mm
Data collection mode: reflectionDistance from specimen to detector: 110 mm
Scan method: time of flight
Refinement top
Rp = 0.024χ2 = 1.061
Rwp = 0.028? data points
Rexp = 0.02815 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pb10.0381 (2)0.0381 (2)0.0381 (2)000
Ti10.0170 (2)0.0170 (2)0.0170 (2)000
O10.0289 (2)0.0289 (2)0.0119 (2)000
Geometric parameters (Å, º) top
Pb1—O1i2.8064Pb1—O1x2.8064
Pb1—O1ii2.8064Pb1—O1xi2.8064
Pb1—O1iii2.8064Pb1—O1xii2.8064
Pb1—O1iv2.8064Ti1—O1ix1.9844
Pb1—O1v2.8064Ti1—O1v1.9844
Pb1—O1vi2.8064Ti1—O1i1.9844
Pb1—O1vii2.8064Ti1—O1xiii1.9844
Pb1—O1viii2.8064Ti1—O1xiv1.9844
Pb1—O1ix2.8064Ti1—O1ix1.9844
O1xv—Ti1xv—O1xiii90.000
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z+1; (iii) x, y+1, z+1; (iv) x+1, y+1, z+1; (v) x, z+1, y; (vi) x+1, z+1, y; (vii) x, z+1, y+1; (viii) x+1, z+1, y+1; (ix) z+1, x, y; (x) z+1, x+1, y; (xi) z+1, x, y+1; (xii) z+1, x+1, y+1; (xiii) x, z, y; (xiv) z, x, y; (xv) x, y, z.

Experimental details

(PZ-523K_phase1)(PZ-573K_phase1)(PZT0.05-513K_phase1)(PZT0.05-513K_phase2)
Crystal data
Chemical formulaPbZrO3PbZrO3PbZr0.95Ti0.05O3PbZr0.95Ti0.05O3
Mr????
Crystal system, space groupCubic, Pm3mCubic, Pm3mCubic, Pm3mCubic, Pm3m
Temperature (K)523573513513
a (Å)4.159724 (4) 4.161303 (4) 4.15212 (2) 4.1553 (1)
V3)71.98 (1)72.06 (1)71.58 (1)71.75 (1)
Z1111
Radiation type????
Specimen shape, size (mm)Cylinder, 15 × 20Cylinder, 15 × 20Cylinder, 12 × 20Cylinder, 12 × 20
Data collection
Data collection methodHRPD, ISISHRPD, ISISHRPD, ISISHRPD, ISIS
Specimen mountingPacked powderPacked powderPacked powderPacked powder
Data collection modeReflectionReflectionReflectionReflection
Scan methodTime of flightTime of flightTime of flightTime of flight
2θ values (°)2θfixed = 1682θfixed = 1682θfixed = 1682θfixed = 168
Distance from source to specimen (mm)10101010
Distance from specimen to detector (mm)110110110110
Refinement
R factors and goodness of fitRp = 0.029, Rwp = 0.036, Rexp = 0.024, χ2 = 2.250Rp = 0.028, Rwp = 0.035, Rexp = 0.024, χ2 = 2.103Rp = 0.020, Rwp = 0.024, Rexp = 0.025, χ2 = 0.922Rp = 0.020, Rwp = 0.024, Rexp = 0.025, χ2 = 0.922
No. of data points????
No. of parameters33332323
No. of restraints????


(PZT0.05-573K_phase1)(PZT0.05-573K_phase2)(PZT0.05-673K_phase1)(PZT0.05-673K_phase2)
Crystal data
Chemical formulaPbZr0.95Ti0.05O3PbZr0.95Ti0.05O3PbZr0.95Ti0.05O3PbZr0.95Ti0.05O3
Mr????
Crystal system, space groupCubic, Pm3mCubic, Pm3mCubic, Pm3mCubic, Pm3m
Temperature (K)573573673673
a (Å)4.15378 (1) 4.1574 (2) 4.15704 (1) 4.1609 (1)
V3)71.67 (1)71.86 (1)71.84 (1)72.04 (1)
Z1111
Radiation type????
Specimen shape, size (mm)Cylinder, 12 × 20Cylinder, 12 × 20Cylinder, 12 × 20Cylinder, 12 × 20
Data collection
Data collection methodHRPD, ISISHRPD, ISISHRPD, ISISHRPD, ISIS
Specimen mountingPacked powderPacked powderPacked powderPacked powder
Data collection modeReflectionReflectionReflectionReflection
Scan methodTime of flightTime of flightTime of flightTime of flight
2θ values (°)2θfixed = 1682θfixed = 1682θfixed = 1682θfixed = 168
Distance from source to specimen (mm)10101010
Distance from specimen to detector (mm)110110110110
Refinement
R factors and goodness of fitRp = 0.020, Rwp = 0.023, Rexp = 0.025, χ2 = 0.884Rp = 0.020, Rwp = 0.023, Rexp = 0.025, χ2 = 0.884Rp = 0.020, Rwp = 0.023, Rexp = 0.025, χ2 = 0.846Rp = 0.020, Rwp = 0.023, Rexp = 0.025, χ2 = 0.846
No. of data points????
No. of parameters23232323
No. of restraints????


(PZT0.1-563K_phase1)(PZT0.1-623K_phase1)(PZT0.4-673K_phase1)(PZT0.45-703K_phase1)
Crystal data
Chemical formulaPbZr0.90Ti0.10O3PbZr0.90Ti0.10O3PbZr0.6Ti0.4O3PbZr0.55Ti0.45O3
Mr????
Crystal system, space groupCubic, Pm3mCubic, Pm3mCubic, Pm3mCubic, Pm3m
Temperature (K)563623673703
a (Å)4.143370 (3) 4.144990 (3) 4.091698 (6) 4.082661 (4)
V3)71.13 (1)71.22 (1)68.50 (1)68.05 (1)
Z1111
Radiation type????
Specimen shape, size (mm)Cylinder, 12 × 20Cylinder, 12 × 20Cylinder, 12 × 20Cylinder, 12 × 20
Data collection
Data collection methodHRPD, ISISHRPD, ISISHRPD, ISISHRPD, ISIS
Specimen mountingPacked powderPacked powderPacked powderPacked powder
Data collection modeReflectionReflectionReflectionReflection
Scan methodTime of flightTime of flightTime of flightTime of flight
2θ values (°)2θfixed = 1682θfixed = 1682θfixed = 1682θfixed = 168
Distance from source to specimen (mm)10101010
Distance from specimen to detector (mm)110110110110
Refinement
R factors and goodness of fitRp = 0.023, Rwp = 0.028, Rexp = 0.027, χ2 = 1.124Rp = 0.024, Rwp = 0.026, Rexp = 0.021, χ2 = 1.588Rp = 0.027, Rwp = 0.032, Rexp = 0.033, χ2 = 0.884Rp = 0.023, Rwp = 0.027, Rexp = 0.026, χ2 = 1.124
No. of data points????
No. of parameters15151515
No. of restraints????


(PZT0.48-703K_phase1)(PZT0.5-753K_phase1)(PZT0.6-723K_phase1)(PT-803K_phase1)
Crystal data
Chemical formulaPbZr0.52Ti0.48O3PbZr0.5Ti0.5O3PbZr0.4Ti0.6O3PbTiO3
Mr????
Crystal system, space groupCubic, Pm3mCubic, Pm3mCubic, Pm3mCubic, Pm3m
Temperature (K)703753723803
a (Å)4.076773 (5) 4.074692 (6) 4.054092 (4) 3.968811 (3)
V3)67.76 (1)67.65 (1)66.63 (1)62.52 (1)
Z1111
Radiation type????
Specimen shape, size (mm)Cylinder, 12 × 20Cylinder, 12 × 20Cylinder, 12 × 20Cylinder, 15 × 20
Data collection
Data collection methodHRPD, ISISHRPD, ISISHRPD, ISISHRPD, ISIS
Specimen mountingPacked powderPacked powderPacked powderPacked powder
Data collection modeReflectionReflectionReflectionReflection
Scan methodTime of flightTime of flightTime of flightTime of flight
2θ values (°)2θfixed = 1682θfixed = 1682θfixed = 1682θfixed = 168
Distance from source to specimen (mm)10101010
Distance from specimen to detector (mm)110110110110
Refinement
R factors and goodness of fitRp = 0.027, Rwp = 0.031, Rexp = 0.031, χ2 = 0.960Rp = 0.024, Rwp = 0.029, Rexp = 0.026, χ2 = 1.232Rp = 0.020, Rwp = 0.023, Rexp = 0.028, χ2 = 0.656Rp = 0.024, Rwp = 0.028, Rexp = 0.028, χ2 = 1.061
No. of data points????
No. of parameters15151515
No. of restraints????

Computer programs: TOPAS Academic.

 

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