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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
| 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 |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup2.rtv Contains datablock PbTiO3_803Kprofile |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup3.rtv Contains datablock PbZrO3_523Kprofile |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup4.rtv Contains datablock PbZrO3_573Kprofile |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup5.rtv Contains datablock PbZr0.6Ti0.4O3_673Kprofile |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup6.rtv Contains datablock PbZr0.5Ti0.5O3_753Kprofile |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup7.rtv Contains datablock PbZr0.4Ti0.6O3_723Kprofile |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup8.rtv Contains datablock PbZr0.55Ti0.45O3_703Kprofile |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup9.rtv Contains datablock PbZr0.52Ti0.48O3_703Kprofile |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup10.rtv Contains datablock PbZr0.9Ti0.1_563Kprofile |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup11.rtv Contains datablock PbZr0.9Ti0.1O3_623Kprofile |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup12.rtv Contains datablock PbZr0.95Ti0.05O3_513Kprofile |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup13.rtv Contains datablock PbZr0.95Ti0.05O3_573Kprofile |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876811103936X/kd5056sup14.rtv Contains datablock PbZr0.95Ti0.05O3_673Kprofile |
(PZ-523K_phase1) Lead zirconate titanate
top
Crystal data top
PbZrO3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 523 K |
a = 4.159724 (4) Å | white |
V = 71.98 (1) Å3 | cylinder, 15 × 20 mm |
Data collection top
HRPD, ISIS diffractometer | Scan method: time of flight |
Radiation source: Neutron | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Refinement top
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.029 | 33 parameters |
Rwp = 0.036 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.024 | |
χ2 = 2.250 | Background function: polynomial |
? data points | |
Crystal data top
PbZrO3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 523 K |
a = 4.159724 (4) Å | cylinder, 15 × 20 mm |
V = 71.98 (1) Å3 | |
Data collection top
HRPD, ISIS diffractometer | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Scan method: time of flight | |
Refinement top
Rp = 0.029 | χ2 = 2.250 |
Rwp = 0.036 | ? data points |
Rexp = 0.024 | 33 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pb1 | 0.0583 (2) | 0.0583 (2) | 0.0583 (2) | 0 | 0 | 0 |
Zr1 | 0.0111 (1) | 0.0111 (1) | 0.0111 (1) | 0 | 0 | 0 |
O1 | 0.0670 (2) | 0.0670 (2) | 0.0088 (2) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Pb1—O1i | 2.9414 | Pb1—O1x | 2.9414 |
Pb1—O1ii | 2.9414 | Pb1—O1xi | 2.9414 |
Pb1—O1iii | 2.9414 | Pb1—O1xii | 2.9414 |
Pb1—O1iv | 2.9414 | Zr1—O1xiii | 2.0799 |
Pb1—O1v | 2.9414 | Zr1—O1ix | 2.0799 |
Pb1—O1vi | 2.9414 | Zr1—O1v | 2.0799 |
Pb1—O1vii | 2.9414 | Zr1—O1i | 2.0799 |
Pb1—O1viii | 2.9414 | Zr1—O1xiv | 2.0799 |
Pb1—O1ix | 2.9414 | Zr1—O1xv | 2.0799 |
| | | |
O1xiii—Zr1xiii—O1xiv | 90.000 | | |
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
PbZrO3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 573 K |
a = 4.161303 (4) Å | white |
V = 72.06 (1) Å3 | cylinder, 15 × 20 mm |
Data collection top
HRPD, ISIS diffractometer | Scan method: time of flight |
Radiation source: Neutron | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Refinement top
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.028 | 33 parameters |
Rwp = 0.035 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.024 | |
χ2 = 2.103 | Background function: polynomial |
? data points | |
Crystal data top
PbZrO3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 573 K |
a = 4.161303 (4) Å | cylinder, 15 × 20 mm |
V = 72.06 (1) Å3 | |
Data collection top
HRPD, ISIS diffractometer | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Scan method: time of flight | |
Refinement top
Rp = 0.028 | χ2 = 2.103 |
Rwp = 0.035 | ? data points |
Rexp = 0.024 | 33 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pb1 | 0.0598 (2) | 0.0598 (2) | 0.0598 (2) | 0 | 0 | 0 |
Zr1 | 0.0116 (1) | 0.0116 (1) | 0.0116 (1) | 0 | 0 | 0 |
O1 | 0.0663 (2) | 0.0663 (2) | 0.0093 (2) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Pb1—O1i | 2.9425 | Pb1—O1x | 2.9425 |
Pb1—O1ii | 2.9425 | Pb1—O1xi | 2.9425 |
Pb1—O1iii | 2.9425 | Pb1—O1xii | 2.9425 |
Pb1—O1iv | 2.9425 | Zr1—O1xiii | 2.0807 |
Pb1—O1v | 2.9425 | Zr1—O1ix | 2.0807 |
Pb1—O1vi | 2.9425 | Zr1—O1v | 2.0807 |
Pb1—O1vii | 2.9425 | Zr1—O1i | 2.0807 |
Pb1—O1viii | 2.9425 | Zr1—O1xiv | 2.0807 |
Pb1—O1ix | 2.9425 | Zr1—O1xv | 2.0807 |
| | | |
O1xiii—Zr1xiii—O1xiv | 90.000 | | |
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, Pm3m | white |
a = 4.15212 (2) Å | cylinder, 12 × 20 mm |
V = 71.58 (1) Å3 | Specimen preparation: Prepared at 1173 K |
Z = 1 | |
Data collection top
HRPD, ISIS diffractometer | Scan method: time of flight |
Radiation source: Neutron | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Refinement top
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.020 | 23 parameters |
Rwp = 0.024 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.025 | |
χ2 = 0.922 | Background function: polynomial |
? data points | |
Crystal data top
PbZr0.95Ti0.05O3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 513 K |
a = 4.15212 (2) Å | cylinder, 12 × 20 mm |
V = 71.58 (1) Å3 | |
Data collection top
HRPD, ISIS diffractometer | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Scan method: time of flight | |
Refinement top
Rp = 0.020 | χ2 = 0.922 |
Rwp = 0.024 | ? data points |
Rexp = 0.025 | 23 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pb1 | 0.0609 (3) | 0.0609 (3) | 0.0609 (3) | 0 | 0 | 0 |
Zr1 | 0.0129 (2) | 0.0129 (2) | 0.0129 (2) | 0 | 0 | 0 |
Ti1 | 0.0129 (2) | 0.0129 (2) | 0.0129 (2) | 0 | 0 | 0 |
O1 | 0.0633 (4) | 0.0633 (4) | 0.0119 (4) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Pb1—O1i | 2.9360 | Zr1—O1xiii | 2.0761 |
Pb1—O1ii | 2.9360 | Zr1—O1ix | 2.0761 |
Pb1—O1iii | 2.9360 | Zr1—O1v | 2.0761 |
Pb1—O1iv | 2.9360 | Zr1—O1i | 2.0761 |
Pb1—O1v | 2.9360 | Zr1—O1xiv | 2.0761 |
Pb1—O1vi | 2.9360 | Zr1—O1xv | 2.0761 |
Pb1—O1vii | 2.9360 | Ti1—O1ix | 2.0761 |
Pb1—O1viii | 2.9360 | Ti1—O1v | 2.0761 |
Pb1—O1ix | 2.9360 | Ti1—O1i | 2.0761 |
Pb1—O1x | 2.9360 | Ti1—O1xiv | 2.0761 |
Pb1—O1xi | 2.9360 | Ti1—O1xv | 2.0761 |
Pb1—O1xii | 2.9360 | Ti1—O1ix | 2.0761 |
| | | |
O1xiii—Zr1xiii—O1xiv | 90.000 | | |
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, Pm3m | white |
a = 4.1553 (1) Å | cylinder, 12 × 20 mm |
V = 71.75 (1) Å3 | Specimen preparation: Prepared at 1173 K |
Z = 1 | |
Data collection top
HRPD, ISIS diffractometer | Scan method: time of flight |
Radiation source: Neutron | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Refinement top
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.020 | 23 parameters |
Rwp = 0.024 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.025 | |
χ2 = 0.922 | Background function: polynomial |
? data points | |
Crystal data top
PbZr0.95Ti0.05O3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 513 K |
a = 4.1553 (1) Å | cylinder, 12 × 20 mm |
V = 71.75 (1) Å3 | |
Data collection top
HRPD, ISIS diffractometer | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Scan method: time of flight | |
Refinement top
Rp = 0.020 | χ2 = 0.922 |
Rwp = 0.024 | ? data points |
Rexp = 0.025 | 23 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pb1 | 0.0622 (5) | 0.0622 (5) | 0.0622 (5) | 0 | 0 | 0 |
Zr1 | 0.0075 (2) | 0.0075 (2) | 0.0075 (2) | 0 | 0 | 0 |
Ti1 | 0.0075 (2) | 0.0075 (2) | 0.0075 (2) | 0 | 0 | 0 |
O1 | 0.0648 (6) | 0.0648 (6) | 0.0116 (6) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Pb1—O1i | 2.9383 | Zr1—O1xiii | 2.0777 |
Pb1—O1ii | 2.9383 | Zr1—O1ix | 2.0777 |
Pb1—O1iii | 2.9383 | Zr1—O1v | 2.0777 |
Pb1—O1iv | 2.9383 | Zr1—O1i | 2.0777 |
Pb1—O1v | 2.9383 | Zr1—O1xiv | 2.0777 |
Pb1—O1vi | 2.9383 | Zr1—O1xv | 2.0777 |
Pb1—O1vii | 2.9383 | Ti1—O1ix | 2.0777 |
Pb1—O1viii | 2.9383 | Ti1—O1v | 2.0777 |
Pb1—O1ix | 2.9383 | Ti1—O1i | 2.0777 |
Pb1—O1x | 2.9383 | Ti1—O1xiv | 2.0777 |
Pb1—O1xi | 2.9383 | Ti1—O1xv | 2.0777 |
Pb1—O1xii | 2.9383 | Ti1—O1ix | 2.0777 |
| | | |
O1xiii—Zr1xiii—O1xiv | 90.000 | | |
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, Pm3m | white |
a = 4.15378 (1) Å | cylinder, 12 × 20 mm |
V = 71.67 (1) Å3 | Specimen preparation: Prepared at 1173 K |
Z = 1 | |
Data collection top
HRPD, ISIS diffractometer | Scan method: time of flight |
Radiation source: Neutron | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Refinement top
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.020 | 23 parameters |
Rwp = 0.023 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.025 | |
χ2 = 0.884 | Background function: polynomial |
? data points | |
Crystal data top
PbZr0.95Ti0.05O3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 573 K |
a = 4.15378 (1) Å | cylinder, 12 × 20 mm |
V = 71.67 (1) Å3 | |
Data collection top
HRPD, ISIS diffractometer | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Scan method: time of flight | |
Refinement top
Rp = 0.020 | χ2 = 0.884 |
Rwp = 0.023 | ? data points |
Rexp = 0.025 | 23 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pb1 | 0.0612 (3) | 0.0612 (3) | 0.0612 (3) | 0 | 0 | 0 |
Zr1 | 0.0133 (2) | 0.0133 (2) | 0.0133 (2) | 0 | 0 | 0 |
Ti1 | 0.0133 (2) | 0.0133 (2) | 0.0133 (2) | 0 | 0 | 0 |
O1 | 0.0631 (3) | 0.0631 (3) | 0.0105 (3) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Pb1—O1i | 2.9372 | Zr1—O1xiii | 2.0769 |
Pb1—O1ii | 2.9372 | Zr1—O1ix | 2.0769 |
Pb1—O1iii | 2.9372 | Zr1—O1v | 2.0769 |
Pb1—O1iv | 2.9372 | Zr1—O1i | 2.0769 |
Pb1—O1v | 2.9372 | Zr1—O1xiv | 2.0769 |
Pb1—O1vi | 2.9372 | Zr1—O1xv | 2.0769 |
Pb1—O1vii | 2.9372 | Ti1—O1ix | 2.0769 |
Pb1—O1viii | 2.9372 | Ti1—O1v | 2.0769 |
Pb1—O1ix | 2.9372 | Ti1—O1i | 2.0769 |
Pb1—O1x | 2.9372 | Ti1—O1xiv | 2.0769 |
Pb1—O1xi | 2.9372 | Ti1—O1xv | 2.0769 |
Pb1—O1xii | 2.9372 | Ti1—O1ix | 2.0769 |
| | | |
O1xiii—Zr1xiii—O1xiv | 90.000 | | |
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, Pm3m | white |
a = 4.1574 (2) Å | cylinder, 12 × 20 mm |
V = 71.86 (1) Å3 | Specimen preparation: Prepared at 1173 K |
Z = 1 | |
Data collection top
HRPD, ISIS diffractometer | Scan method: time of flight |
Radiation source: Neutron | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Refinement top
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.020 | 23 parameters |
Rwp = 0.023 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.025 | |
χ2 = 0.884 | Background function: polynomial |
? data points | |
Crystal data top
PbZr0.95Ti0.05O3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 573 K |
a = 4.1574 (2) Å | cylinder, 12 × 20 mm |
V = 71.86 (1) Å3 | |
Data collection top
HRPD, ISIS diffractometer | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Scan method: time of flight | |
Refinement top
Rp = 0.020 | χ2 = 0.884 |
Rwp = 0.023 | ? data points |
Rexp = 0.025 | 23 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pb1 | 0.0622 (5) | 0.0622 (5) | 0.0622 (5) | 0 | 0 | 0 |
Zr1 | 0.0080 (2) | 0.0080 (2) | 0.0080 (2) | 0 | 0 | 0 |
Ti1 | 0.0080 (2) | 0.0080 (2) | 0.0080 (2) | 0 | 0 | 0 |
O1 | 0.0644 (6) | 0.0644 (6) | 0.0109 (6) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Pb1—O1i | 2.9398 | Zr1—O1xiii | 2.0787 |
Pb1—O1ii | 2.9398 | Zr1—O1ix | 2.0787 |
Pb1—O1iii | 2.9398 | Zr1—O1v | 2.0787 |
Pb1—O1iv | 2.9398 | Zr1—O1i | 2.0787 |
Pb1—O1v | 2.9398 | Zr1—O1xiv | 2.0787 |
Pb1—O1vi | 2.9398 | Zr1—O1xv | 2.0787 |
Pb1—O1vii | 2.9398 | Ti1—O1ix | 2.0787 |
Pb1—O1viii | 2.9398 | Ti1—O1v | 2.0787 |
Pb1—O1ix | 2.9398 | Ti1—O1i | 2.0787 |
Pb1—O1x | 2.9398 | Ti1—O1xiv | 2.0787 |
Pb1—O1xi | 2.9398 | Ti1—O1xv | 2.0787 |
Pb1—O1xii | 2.9398 | Ti1—O1ix | 2.0787 |
| | | |
O1xiii—Zr1xiii—O1xiv | 90.000 | | |
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, Pm3m | white |
a = 4.15704 (1) Å | cylinder, 12 × 20 mm |
V = 71.84 (1) Å3 | Specimen preparation: Prepared at 1173 K |
Z = 1 | |
Data collection top
HRPD, ISIS diffractometer | Scan method: time of flight |
Radiation source: Neutron | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Refinement top
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.020 | 23 parameters |
Rwp = 0.023 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.025 | |
χ2 = 0.846 | Background function: polynomial |
? data points | |
Crystal data top
PbZr0.95Ti0.05O3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 673 K |
a = 4.15704 (1) Å | cylinder, 12 × 20 mm |
V = 71.84 (1) Å3 | |
Data collection top
HRPD, ISIS diffractometer | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Scan method: time of flight | |
Refinement top
Rp = 0.020 | χ2 = 0.846 |
Rwp = 0.023 | ? data points |
Rexp = 0.025 | 23 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pb1 | 0.0641 (3) | 0.0641 (3) | 0.0641 (3) | 0 | 0 | 0 |
Zr1 | 0.0147 (2) | 0.0147 (2) | 0.0147 (2) | 0 | 0 | 0 |
Ti1 | 0.0147 (2) | 0.0147 (2) | 0.0147 (2) | 0 | 0 | 0 |
O1 | 0.0638 (3) | 0.0638 (3) | 0.0114 (3) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Pb1—O1i | 2.9395 | Zr1—O1xiii | 2.0785 |
Pb1—O1ii | 2.9395 | Zr1—O1ix | 2.0785 |
Pb1—O1iii | 2.9395 | Zr1—O1v | 2.0785 |
Pb1—O1iv | 2.9395 | Zr1—O1i | 2.0785 |
Pb1—O1v | 2.9395 | Zr1—O1xiv | 2.0785 |
Pb1—O1vi | 2.9395 | Zr1—O1xv | 2.0785 |
Pb1—O1vii | 2.9395 | Ti1—O1ix | 2.0785 |
Pb1—O1viii | 2.9395 | Ti1—O1v | 2.0785 |
Pb1—O1ix | 2.9395 | Ti1—O1i | 2.0785 |
Pb1—O1x | 2.9395 | Ti1—O1xiv | 2.0785 |
Pb1—O1xi | 2.9395 | Ti1—O1xv | 2.0785 |
Pb1—O1xii | 2.9395 | Ti1—O1ix | 2.0785 |
| | | |
O1xiii—Zr1xiii—O1xiv | 90.000 | | |
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, Pm3m | white |
a = 4.1609 (1) Å | cylinder, 12 × 20 mm |
V = 72.04 (1) Å3 | Specimen preparation: Prepared at 1173 K |
Z = 1 | |
Data collection top
HRPD, ISIS diffractometer | Scan method: time of flight |
Radiation source: Neutron | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Refinement top
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.020 | 23 parameters |
Rwp = 0.023 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.025 | |
χ2 = 0.846 | Background function: polynomial |
? data points | |
Crystal data top
PbZr0.95Ti0.05O3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 673 K |
a = 4.1609 (1) Å | cylinder, 12 × 20 mm |
V = 72.04 (1) Å3 | |
Data collection top
HRPD, ISIS diffractometer | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Scan method: time of flight | |
Refinement top
Rp = 0.020 | χ2 = 0.846 |
Rwp = 0.023 | ? data points |
Rexp = 0.025 | 23 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pb1 | 0.0654 (5) | 0.0654 (5) | 0.0654 (5) | 0 | 0 | 0 |
Zr1 | 0.0091 (3) | 0.0091 (3) | 0.0091 (3) | 0 | 0 | 0 |
Ti1 | 0.0091 (3) | 0.0091 (3) | 0.0091 (3) | 0 | 0 | 0 |
O1 | 0.0644 (6) | 0.0644 (6) | 0.0124 (7) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Pb1—O1i | 2.9422 | Zr1—O1xiii | 2.0805 |
Pb1—O1ii | 2.9422 | Zr1—O1ix | 2.0805 |
Pb1—O1iii | 2.9422 | Zr1—O1v | 2.0805 |
Pb1—O1iv | 2.9422 | Zr1—O1i | 2.0805 |
Pb1—O1v | 2.9422 | Zr1—O1xiv | 2.0805 |
Pb1—O1vi | 2.9422 | Zr1—O1xv | 2.0805 |
Pb1—O1vii | 2.9422 | Ti1—O1ix | 2.0805 |
Pb1—O1viii | 2.9422 | Ti1—O1v | 2.0805 |
Pb1—O1ix | 2.9422 | Ti1—O1i | 2.0805 |
Pb1—O1x | 2.9422 | Ti1—O1xiv | 2.0805 |
Pb1—O1xi | 2.9422 | Ti1—O1xv | 2.0805 |
Pb1—O1xii | 2.9422 | Ti1—O1ix | 2.0805 |
| | | |
O1xiii—Zr1xiii—O1xiv | 90.000 | | |
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
PbZr0.90Ti0.10O3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 563 K |
a = 4.143370 (3) Å | white |
V = 71.13 (1) Å3 | cylinder, 12 × 20 mm |
Data collection top
HRPD, ISIS diffractometer | Scan method: time of flight |
Radiation source: Neutron | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Refinement top
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.023 | 15 parameters |
Rwp = 0.028 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.027 | |
χ2 = 1.124 | Background function: polynomial |
? data points | |
Crystal data top
PbZr0.90Ti0.10O3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 563 K |
a = 4.143370 (3) Å | cylinder, 12 × 20 mm |
V = 71.13 (1) Å3 | |
Data collection top
HRPD, ISIS diffractometer | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Scan method: time of flight | |
Refinement top
Rp = 0.023 | χ2 = 1.124 |
Rwp = 0.028 | ? data points |
Rexp = 0.027 | 15 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pb1 | 0.0631 (2) | 0.0631 (2) | 0.0631 (2) | 0 | 0 | 0 |
Zr1 | 0.0121 (1) | 0.0121 (1) | 0.0121 (1) | 0 | 0 | 0 |
Ti1 | 0.0121 (1) | 0.0121 (1) | 0.0121 (1) | 0 | 0 | 0 |
O1 | 0.0597 (2) | 0.0597 (2) | 0.0125 (2) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Pb1—O1i | 2.9298 | Zr1—O1xiii | 2.0717 |
Pb1—O1ii | 2.9298 | Zr1—O1ix | 2.0717 |
Pb1—O1iii | 2.9298 | Zr1—O1v | 2.0717 |
Pb1—O1iv | 2.9298 | Zr1—O1i | 2.0717 |
Pb1—O1v | 2.9298 | Zr1—O1xiv | 2.0717 |
Pb1—O1vi | 2.9298 | Zr1—O1xv | 2.0717 |
Pb1—O1vii | 2.9298 | Ti1—O1ix | 2.0717 |
Pb1—O1viii | 2.9298 | Ti1—O1v | 2.0717 |
Pb1—O1ix | 2.9298 | Ti1—O1i | 2.0717 |
Pb1—O1x | 2.9298 | Ti1—O1xiv | 2.0717 |
Pb1—O1xi | 2.9298 | Ti1—O1xv | 2.0717 |
Pb1—O1xii | 2.9298 | Ti1—O1ix | 2.0717 |
| | | |
O1xiii—Zr1xiii—O1xiv | 90.000 | | |
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
PbZr0.90Ti0.10O3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 623 K |
a = 4.144990 (3) Å | white |
V = 71.22 (1) Å3 | cylinder, 12 × 20 mm |
Data collection top
HRPD, ISIS diffractometer | Scan method: time of flight |
Radiation source: Neutron | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Refinement top
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.024 | 15 parameters |
Rwp = 0.026 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.021 | |
χ2 = 1.588 | Background function: polynomial |
? data points | |
Crystal data top
PbZr0.90Ti0.10O3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 623 K |
a = 4.144990 (3) Å | cylinder, 12 × 20 mm |
V = 71.22 (1) Å3 | |
Data collection top
HRPD, ISIS diffractometer | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Scan method: time of flight | |
Refinement top
Rp = 0.024 | χ2 = 1.588 |
Rwp = 0.026 | ? data points |
Rexp = 0.021 | 15 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pb1 | 0.0603 (2) | 0.0603 (2) | 0.0603 (2) | 0 | 0 | 0 |
Zr1 | 0.0098 (1) | 0.0098 (1) | 0.0098 (1) | 0 | 0 | 0 |
Ti1 | 0.0098 (1) | 0.0098 (1) | 0.0098 (1) | 0 | 0 | 0 |
O1 | 0.0571 (2) | 0.0571 (2) | 0.0094 (2) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Pb1—O1i | 2.9310 | Zr1—O1xiii | 2.0725 |
Pb1—O1ii | 2.9310 | Zr1—O1ix | 2.0725 |
Pb1—O1iii | 2.9310 | Zr1—O1v | 2.0725 |
Pb1—O1iv | 2.9310 | Zr1—O1i | 2.0725 |
Pb1—O1v | 2.9310 | Zr1—O1xiv | 2.0725 |
Pb1—O1vi | 2.9310 | Zr1—O1xv | 2.0725 |
Pb1—O1vii | 2.9310 | Ti1—O1ix | 2.0725 |
Pb1—O1viii | 2.9310 | Ti1—O1v | 2.0725 |
Pb1—O1ix | 2.9310 | Ti1—O1i | 2.0725 |
Pb1—O1x | 2.9310 | Ti1—O1xiv | 2.0725 |
Pb1—O1xi | 2.9310 | Ti1—O1xv | 2.0725 |
Pb1—O1xii | 2.9310 | Ti1—O1ix | 2.0725 |
| | | |
O1xiii—Zr1xiii—O1xiv | 90.000 | | |
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, Pm3m | white |
a = 4.091698 (6) Å | cylinder, 12 × 20 mm |
V = 68.50 (1) Å3 | Specimen preparation: Prepared at 1173 K |
Z = 1 | |
Data collection top
HRPD, ISIS diffractometer | Scan method: time of flight |
Radiation source: Neutron | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Refinement top
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.027 | 15 parameters |
Rwp = 0.032 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.033 | |
χ2 = 0.884 | Background function: polynomial |
? data points | |
Crystal data top
PbZr0.6Ti0.4O3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 673 K |
a = 4.091698 (6) Å | cylinder, 12 × 20 mm |
V = 68.50 (1) Å3 | |
Data collection top
HRPD, ISIS diffractometer | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Scan method: time of flight | |
Refinement top
Rp = 0.027 | χ2 = 0.884 |
Rwp = 0.032 | ? data points |
Rexp = 0.033 | 15 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pb1 | 0.0671 (3) | 0.0671 (3) | 0.0671 (3) | 0 | 0 | 0 |
Zr1 | 0.0179 (3) | 0.0179 (3) | 0.0179 (3) | 0 | 0 | 0 |
Ti1 | 0.0179 (3) | 0.0179 (3) | 0.0179 (3) | 0 | 0 | 0 |
O1 | 0.0530 (3) | 0.0530 (3) | 0.0240 (3) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Pb1—O1i | 2.8933 | Zr1—O1xiii | 2.0458 |
Pb1—O1ii | 2.8933 | Zr1—O1ix | 2.0458 |
Pb1—O1iii | 2.8933 | Zr1—O1v | 2.0458 |
Pb1—O1iv | 2.8933 | Zr1—O1i | 2.0458 |
Pb1—O1v | 2.8933 | Zr1—O1xiv | 2.0458 |
Pb1—O1vi | 2.8933 | Zr1—O1xv | 2.0458 |
Pb1—O1vii | 2.8933 | Ti1—O1ix | 2.0458 |
Pb1—O1viii | 2.8933 | Ti1—O1v | 2.0458 |
Pb1—O1ix | 2.8933 | Ti1—O1i | 2.0458 |
Pb1—O1x | 2.8933 | Ti1—O1xiv | 2.0458 |
Pb1—O1xi | 2.8933 | Ti1—O1xv | 2.0458 |
Pb1—O1xii | 2.8933 | Ti1—O1ix | 2.0458 |
| | | |
O1xiii—Zr1xiii—O1xiv | 90.000 | | |
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, Pm3m | white |
a = 4.082661 (4) Å | cylinder, 12 × 20 mm |
V = 68.05 (1) Å3 | Specimen preparation: Prepared at 1173 K |
Z = 1 | |
Data collection top
HRPD, ISIS diffractometer | Scan method: time of flight |
Radiation source: Neutron | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Refinement top
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.023 | 15 parameters |
Rwp = 0.027 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.026 | |
χ2 = 1.124 | Background function: polynomial |
? data points | |
Crystal data top
PbZr0.55Ti0.45O3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 703 K |
a = 4.082661 (4) Å | cylinder, 12 × 20 mm |
V = 68.05 (1) Å3 | |
Data collection top
HRPD, ISIS diffractometer | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Scan method: time of flight | |
Refinement top
Rp = 0.023 | χ2 = 1.124 |
Rwp = 0.027 | ? data points |
Rexp = 0.026 | 15 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pb1 | 0.0616 (2) | 0.0616 (2) | 0.0616 (2) | 0 | 0 | 0 |
Zr1 | 0.0118 (2) | 0.0118 (2) | 0.0118 (2) | 0 | 0 | 0 |
Ti1 | 0.0118 (2) | 0.0118 (2) | 0.0118 (2) | 0 | 0 | 0 |
O1 | 0.0459 (2) | 0.0459 (2) | 0.0189 (2) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Pb1—O1i | 2.8869 | Zr1—O1xiii | 2.0413 |
Pb1—O1ii | 2.8869 | Zr1—O1ix | 2.0413 |
Pb1—O1iii | 2.8869 | Zr1—O1v | 2.0413 |
Pb1—O1iv | 2.8869 | Zr1—O1i | 2.0413 |
Pb1—O1v | 2.8869 | Zr1—O1xiv | 2.0413 |
Pb1—O1vi | 2.8869 | Zr1—O1xv | 2.0413 |
Pb1—O1vii | 2.8869 | Ti1—O1ix | 2.0413 |
Pb1—O1viii | 2.8869 | Ti1—O1v | 2.0413 |
Pb1—O1ix | 2.8869 | Ti1—O1i | 2.0413 |
Pb1—O1x | 2.8869 | Ti1—O1xiv | 2.0413 |
Pb1—O1xi | 2.8869 | Ti1—O1xv | 2.0413 |
Pb1—O1xii | 2.8869 | Ti1—O1ix | 2.0413 |
| | | |
O1xiii—Zr1xiii—O1xiv | 90.000 | | |
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, Pm3m | white |
a = 4.076773 (5) Å | cylinder, 12 × 20 mm |
V = 67.76 (1) Å3 | Specimen preparation: Prepared at 1173 K |
Z = 1 | |
Data collection top
HRPD, ISIS diffractometer | Scan method: time of flight |
Radiation source: Neutron | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Refinement top
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.027 | 15 parameters |
Rwp = 0.031 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.031 | |
χ2 = 0.960 | Background function: polynomial |
? data points | |
Crystal data top
PbZr0.52Ti0.48O3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 703 K |
a = 4.076773 (5) Å | cylinder, 12 × 20 mm |
V = 67.76 (1) Å3 | |
Data collection top
HRPD, ISIS diffractometer | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Scan method: time of flight | |
Refinement top
Rp = 0.027 | χ2 = 0.960 |
Rwp = 0.031 | ? data points |
Rexp = 0.031 | 15 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pb1 | 0.0611 (3) | 0.0611 (3) | 0.0611 (3) | 0 | 0 | 0 |
Zr1 | 0.0120 (3) | 0.0120 (3) | 0.0120 (3) | 0 | 0 | 0 |
Ti1 | 0.0120 (3) | 0.0120 (3) | 0.0120 (3) | 0 | 0 | 0 |
O1 | 0.0459 (3) | 0.0459 (3) | 0.0206 (3) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Pb1—O1i | 2.8827 | Zr1—O1xiii | 2.0384 |
Pb1—O1ii | 2.8827 | Zr1—O1ix | 2.0384 |
Pb1—O1iii | 2.8827 | Zr1—O1v | 2.0384 |
Pb1—O1iv | 2.8827 | Zr1—O1i | 2.0384 |
Pb1—O1v | 2.8827 | Zr1—O1xiv | 2.0384 |
Pb1—O1vi | 2.8827 | Zr1—O1xv | 2.0384 |
Pb1—O1vii | 2.8827 | Ti1—O1ix | 2.0384 |
Pb1—O1viii | 2.8827 | Ti1—O1v | 2.0384 |
Pb1—O1ix | 2.8827 | Ti1—O1i | 2.0384 |
Pb1—O1x | 2.8827 | Ti1—O1xiv | 2.0384 |
Pb1—O1xi | 2.8827 | Ti1—O1xv | 2.0384 |
Pb1—O1xii | 2.8827 | Ti1—O1ix | 2.0384 |
| | | |
O1xiii—Zr1xiii—O1xiv | 90.000 | | |
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, Pm3m | white |
a = 4.074692 (6) Å | cylinder, 12 × 20 mm |
V = 67.65 (1) Å3 | Specimen preparation: Prepared at 1173 K |
Z = 1 | |
Data collection top
HRPD, ISIS diffractometer | Scan method: time of flight |
Radiation source: Neutron | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Refinement top
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.024 | 15 parameters |
Rwp = 0.029 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.026 | |
χ2 = 1.232 | Background function: polynomial |
? data points | |
Crystal data top
PbZr0.5Ti0.5O3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 753 K |
a = 4.074692 (6) Å | cylinder, 12 × 20 mm |
V = 67.65 (1) Å3 | |
Data collection top
HRPD, ISIS diffractometer | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Scan method: time of flight | |
Refinement top
Rp = 0.024 | χ2 = 1.232 |
Rwp = 0.029 | ? data points |
Rexp = 0.026 | 15 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pb1 | 0.0607 (3) | 0.0607 (3) | 0.0607 (3) | 0 | 0 | 0 |
Zr1 | 0.0121 (3) | 0.0121 (3) | 0.0121 (3) | 0 | 0 | 0 |
Ti1 | 0.0121 (3) | 0.0121 (3) | 0.0121 (3) | 0 | 0 | 0 |
O1 | 0.0457 (3) | 0.0457 (3) | 0.0209 (3) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Pb1—O1i | 2.8812 | Zr1—O1xiii | 2.0373 |
Pb1—O1ii | 2.8812 | Zr1—O1ix | 2.0373 |
Pb1—O1iii | 2.8812 | Zr1—O1v | 2.0373 |
Pb1—O1iv | 2.8812 | Zr1—O1i | 2.0373 |
Pb1—O1v | 2.8812 | Zr1—O1xiv | 2.0373 |
Pb1—O1vi | 2.8812 | Zr1—O1xv | 2.0373 |
Pb1—O1vii | 2.8812 | Ti1—O1ix | 2.0373 |
Pb1—O1viii | 2.8812 | Ti1—O1v | 2.0373 |
Pb1—O1ix | 2.8812 | Ti1—O1i | 2.0373 |
Pb1—O1x | 2.8812 | Ti1—O1xiv | 2.0373 |
Pb1—O1xi | 2.8812 | Ti1—O1xv | 2.0373 |
Pb1—O1xii | 2.8812 | Ti1—O1ix | 2.0373 |
| | | |
O1xiii—Zr1xiii—O1xiv | 90.000 | | |
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, Pm3m | white |
a = 4.054092 (4) Å | cylinder, 12 × 20 mm |
V = 66.63 (1) Å3 | Specimen preparation: Prepared at 1173 K |
Z = 1 | |
Data collection top
HRPD, ISIS diffractometer | Scan method: time of flight |
Radiation source: Neutron | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Refinement top
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.020 | 15 parameters |
Rwp = 0.023 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.028 | |
χ2 = 0.656 | Background function: polynomial |
? data points | |
Crystal data top
PbZr0.4Ti0.6O3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 723 K |
a = 4.054092 (4) Å | cylinder, 12 × 20 mm |
V = 66.63 (1) Å3 | |
Data collection top
HRPD, ISIS diffractometer | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Scan method: time of flight | |
Refinement top
Rp = 0.020 | χ2 = 0.656 |
Rwp = 0.023 | ? data points |
Rexp = 0.028 | 15 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pb1 | 0.0570 (3) | 0.0570 (3) | 0.0570 (3) | 0 | 0 | 0 |
Zr1 | 0.0029 (4) | 0.0029 (4) | 0.0029 (4) | 0 | 0 | 0 |
Ti1 | 0.0029 (4) | 0.0029 (4) | 0.0029 (4) | 0 | 0 | 0 |
O1 | 0.0406 (2) | 0.0406 (2) | 0.0175 (3) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Pb1—O1i | 2.8667 | Zr1—O1xiii | 2.0270 |
Pb1—O1ii | 2.8667 | Zr1—O1ix | 2.0270 |
Pb1—O1iii | 2.8667 | Zr1—O1v | 2.0270 |
Pb1—O1iv | 2.8667 | Zr1—O1i | 2.0270 |
Pb1—O1v | 2.8667 | Zr1—O1xiv | 2.0270 |
Pb1—O1vi | 2.8667 | Zr1—O1xv | 2.0270 |
Pb1—O1vii | 2.8667 | Ti1—O1ix | 2.0270 |
Pb1—O1viii | 2.8667 | Ti1—O1v | 2.0270 |
Pb1—O1ix | 2.8667 | Ti1—O1i | 2.0270 |
Pb1—O1x | 2.8667 | Ti1—O1xiv | 2.0270 |
Pb1—O1xi | 2.8667 | Ti1—O1xv | 2.0270 |
Pb1—O1xii | 2.8667 | Ti1—O1ix | 2.0270 |
| | | |
O1xiii—Zr1xiii—O1xiv | 90.000 | | |
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
PbTiO3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 803 K |
a = 3.968811 (3) Å | white |
V = 62.52 (1) Å3 | cylinder, 15 × 20 mm |
Data collection top
HRPD, ISIS diffractometer | Scan method: time of flight |
Radiation source: Neutron | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Refinement top
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.024 | 15 parameters |
Rwp = 0.028 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.028 | |
χ2 = 1.061 | Background function: polynomial |
? data points | |
Crystal data top
PbTiO3 | Z = 1 |
Mr = ? | ? radiation |
Cubic, Pm3m | T = 803 K |
a = 3.968811 (3) Å | cylinder, 15 × 20 mm |
V = 62.52 (1) Å3 | |
Data collection top
HRPD, ISIS diffractometer | 2θfixed = 168 |
Specimen mounting: packed powder | Distance from source to specimen: 10 mm |
Data collection mode: reflection | Distance from specimen to detector: 110 mm |
Scan method: time of flight | |
Refinement top
Rp = 0.024 | χ2 = 1.061 |
Rwp = 0.028 | ? data points |
Rexp = 0.028 | 15 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pb1 | 0.0381 (2) | 0.0381 (2) | 0.0381 (2) | 0 | 0 | 0 |
Ti1 | 0.0170 (2) | 0.0170 (2) | 0.0170 (2) | 0 | 0 | 0 |
O1 | 0.0289 (2) | 0.0289 (2) | 0.0119 (2) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Pb1—O1i | 2.8064 | Pb1—O1x | 2.8064 |
Pb1—O1ii | 2.8064 | Pb1—O1xi | 2.8064 |
Pb1—O1iii | 2.8064 | Pb1—O1xii | 2.8064 |
Pb1—O1iv | 2.8064 | Ti1—O1ix | 1.9844 |
Pb1—O1v | 2.8064 | Ti1—O1v | 1.9844 |
Pb1—O1vi | 2.8064 | Ti1—O1i | 1.9844 |
Pb1—O1vii | 2.8064 | Ti1—O1xiii | 1.9844 |
Pb1—O1viii | 2.8064 | Ti1—O1xiv | 1.9844 |
Pb1—O1ix | 2.8064 | Ti1—O1ix | 1.9844 |
| | | |
O1xv—Ti1xv—O1xiii | 90.000 | | |
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 formula | PbZrO3 | PbZrO3 | PbZr0.95Ti0.05O3 | PbZr0.95Ti0.05O3 |
Mr | ? | ? | ? | ? |
Crystal system, space group | Cubic, Pm3m | Cubic, Pm3m | Cubic, Pm3m | Cubic, Pm3m |
Temperature (K) | 523 | 573 | 513 | 513 |
a (Å) | 4.159724 (4) | 4.161303 (4) | 4.15212 (2) | 4.1553 (1) |
V (Å3) | 71.98 (1) | 72.06 (1) | 71.58 (1) | 71.75 (1) |
Z | 1 | 1 | 1 | 1 |
Radiation type | ? | ? | ? | ? |
Specimen shape, size (mm) | Cylinder, 15 × 20 | Cylinder, 15 × 20 | Cylinder, 12 × 20 | Cylinder, 12 × 20 |
|
Data collection |
Data collection method | HRPD, ISIS | HRPD, ISIS | HRPD, ISIS | HRPD, ISIS |
Specimen mounting | Packed powder | Packed powder | Packed powder | Packed powder |
Data collection mode | Reflection | Reflection | Reflection | Reflection |
Scan method | Time of flight | Time of flight | Time of flight | Time of flight |
2θ values (°) | 2θfixed = 168 | 2θfixed = 168 | 2θfixed = 168 | 2θfixed = 168 |
Distance from source to specimen (mm) | 10 | 10 | 10 | 10 |
Distance from specimen to detector (mm) | 110 | 110 | 110 | 110 |
|
Refinement |
R factors and goodness of fit | Rp = 0.029, Rwp = 0.036, Rexp = 0.024, χ2 = 2.250 | Rp = 0.028, Rwp = 0.035, Rexp = 0.024, χ2 = 2.103 | Rp = 0.020, Rwp = 0.024, Rexp = 0.025, χ2 = 0.922 | Rp = 0.020, Rwp = 0.024, Rexp = 0.025, χ2 = 0.922 |
No. of data points | ? | ? | ? | ? |
No. of parameters | 33 | 33 | 23 | 23 |
No. of restraints | ? | ? | ? | ? |
| (PZT0.05-573K_phase1) | (PZT0.05-573K_phase2) | (PZT0.05-673K_phase1) | (PZT0.05-673K_phase2) |
Crystal data |
Chemical formula | PbZr0.95Ti0.05O3 | PbZr0.95Ti0.05O3 | PbZr0.95Ti0.05O3 | PbZr0.95Ti0.05O3 |
Mr | ? | ? | ? | ? |
Crystal system, space group | Cubic, Pm3m | Cubic, Pm3m | Cubic, Pm3m | Cubic, Pm3m |
Temperature (K) | 573 | 573 | 673 | 673 |
a (Å) | 4.15378 (1) | 4.1574 (2) | 4.15704 (1) | 4.1609 (1) |
V (Å3) | 71.67 (1) | 71.86 (1) | 71.84 (1) | 72.04 (1) |
Z | 1 | 1 | 1 | 1 |
Radiation type | ? | ? | ? | ? |
Specimen shape, size (mm) | Cylinder, 12 × 20 | Cylinder, 12 × 20 | Cylinder, 12 × 20 | Cylinder, 12 × 20 |
|
Data collection |
Data collection method | HRPD, ISIS | HRPD, ISIS | HRPD, ISIS | HRPD, ISIS |
Specimen mounting | Packed powder | Packed powder | Packed powder | Packed powder |
Data collection mode | Reflection | Reflection | Reflection | Reflection |
Scan method | Time of flight | Time of flight | Time of flight | Time of flight |
2θ values (°) | 2θfixed = 168 | 2θfixed = 168 | 2θfixed = 168 | 2θfixed = 168 |
Distance from source to specimen (mm) | 10 | 10 | 10 | 10 |
Distance from specimen to detector (mm) | 110 | 110 | 110 | 110 |
|
Refinement |
R factors and goodness of fit | Rp = 0.020, Rwp = 0.023, Rexp = 0.025, χ2 = 0.884 | Rp = 0.020, Rwp = 0.023, Rexp = 0.025, χ2 = 0.884 | Rp = 0.020, Rwp = 0.023, Rexp = 0.025, χ2 = 0.846 | Rp = 0.020, Rwp = 0.023, Rexp = 0.025, χ2 = 0.846 |
No. of data points | ? | ? | ? | ? |
No. of parameters | 23 | 23 | 23 | 23 |
No. of restraints | ? | ? | ? | ? |
| (PZT0.1-563K_phase1) | (PZT0.1-623K_phase1) | (PZT0.4-673K_phase1) | (PZT0.45-703K_phase1) |
Crystal data |
Chemical formula | PbZr0.90Ti0.10O3 | PbZr0.90Ti0.10O3 | PbZr0.6Ti0.4O3 | PbZr0.55Ti0.45O3 |
Mr | ? | ? | ? | ? |
Crystal system, space group | Cubic, Pm3m | Cubic, Pm3m | Cubic, Pm3m | Cubic, Pm3m |
Temperature (K) | 563 | 623 | 673 | 703 |
a (Å) | 4.143370 (3) | 4.144990 (3) | 4.091698 (6) | 4.082661 (4) |
V (Å3) | 71.13 (1) | 71.22 (1) | 68.50 (1) | 68.05 (1) |
Z | 1 | 1 | 1 | 1 |
Radiation type | ? | ? | ? | ? |
Specimen shape, size (mm) | Cylinder, 12 × 20 | Cylinder, 12 × 20 | Cylinder, 12 × 20 | Cylinder, 12 × 20 |
|
Data collection |
Data collection method | HRPD, ISIS | HRPD, ISIS | HRPD, ISIS | HRPD, ISIS |
Specimen mounting | Packed powder | Packed powder | Packed powder | Packed powder |
Data collection mode | Reflection | Reflection | Reflection | Reflection |
Scan method | Time of flight | Time of flight | Time of flight | Time of flight |
2θ values (°) | 2θfixed = 168 | 2θfixed = 168 | 2θfixed = 168 | 2θfixed = 168 |
Distance from source to specimen (mm) | 10 | 10 | 10 | 10 |
Distance from specimen to detector (mm) | 110 | 110 | 110 | 110 |
|
Refinement |
R factors and goodness of fit | Rp = 0.023, Rwp = 0.028, Rexp = 0.027, χ2 = 1.124 | Rp = 0.024, Rwp = 0.026, Rexp = 0.021, χ2 = 1.588 | Rp = 0.027, Rwp = 0.032, Rexp = 0.033, χ2 = 0.884 | Rp = 0.023, Rwp = 0.027, Rexp = 0.026, χ2 = 1.124 |
No. of data points | ? | ? | ? | ? |
No. of parameters | 15 | 15 | 15 | 15 |
No. of restraints | ? | ? | ? | ? |
| (PZT0.48-703K_phase1) | (PZT0.5-753K_phase1) | (PZT0.6-723K_phase1) | (PT-803K_phase1) |
Crystal data |
Chemical formula | PbZr0.52Ti0.48O3 | PbZr0.5Ti0.5O3 | PbZr0.4Ti0.6O3 | PbTiO3 |
Mr | ? | ? | ? | ? |
Crystal system, space group | Cubic, Pm3m | Cubic, Pm3m | Cubic, Pm3m | Cubic, Pm3m |
Temperature (K) | 703 | 753 | 723 | 803 |
a (Å) | 4.076773 (5) | 4.074692 (6) | 4.054092 (4) | 3.968811 (3) |
V (Å3) | 67.76 (1) | 67.65 (1) | 66.63 (1) | 62.52 (1) |
Z | 1 | 1 | 1 | 1 |
Radiation type | ? | ? | ? | ? |
Specimen shape, size (mm) | Cylinder, 12 × 20 | Cylinder, 12 × 20 | Cylinder, 12 × 20 | Cylinder, 15 × 20 |
|
Data collection |
Data collection method | HRPD, ISIS | HRPD, ISIS | HRPD, ISIS | HRPD, ISIS |
Specimen mounting | Packed powder | Packed powder | Packed powder | Packed powder |
Data collection mode | Reflection | Reflection | Reflection | Reflection |
Scan method | Time of flight | Time of flight | Time of flight | Time of flight |
2θ values (°) | 2θfixed = 168 | 2θfixed = 168 | 2θfixed = 168 | 2θfixed = 168 |
Distance from source to specimen (mm) | 10 | 10 | 10 | 10 |
Distance from specimen to detector (mm) | 110 | 110 | 110 | 110 |
|
Refinement |
R factors and goodness of fit | Rp = 0.027, Rwp = 0.031, Rexp = 0.031, χ2 = 0.960 | Rp = 0.024, Rwp = 0.029, Rexp = 0.026, χ2 = 1.232 | Rp = 0.020, Rwp = 0.023, Rexp = 0.028, χ2 = 0.656 | Rp = 0.024, Rwp = 0.028, Rexp = 0.028, χ2 = 1.061 |
No. of data points | ? | ? | ? | ? |
No. of parameters | 15 | 15 | 15 | 15 |
No. of restraints | ? | ? | ? | ? |
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