
Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768111028631/kd5052sup1.cif |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup2.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup3.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup4.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup5.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup6.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup7.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup8.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup9.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup10.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup11.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup12.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup13.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup14.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup15.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup16.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup17.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup18.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup19.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup20.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup21.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup22.rtv |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111028631/kd5052sup23.rtv |
PbZr0.7Ti0.3O3 | Z = 1 |
Mr = ? | ? radiation |
Trigonal, R3c | T = 8 K |
a = 5.78112 (1) Å | white |
c = 14.29622 (5) Å | cylinder, 12 × 20 mm |
V = 413.79 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.025 | 59 parameters |
Rwp = 0.030 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.028 | |
χ2 = 1.103 | Background function: polynomial |
? data points |
PbZr0.7Ti0.3O3 | V = 413.79 (1) Å3 |
Mr = ? | Z = 1 |
Trigonal, R3c | ? radiation |
a = 5.78112 (1) Å | T = 8 K |
c = 14.29622 (5) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0.28487 (6) | 0.800 (8) | |
Zr1 | 0 | 0 | 0.01368 (9) | 0.31 (1) | 0.7 |
Ti1 | 0 | 0 | 0.01368 (9) | 0.31 (1) | 0.3 |
O1 | 0.14395 (9) | 0.3449 (1) | 0.08333 | 0.743 (6) |
Pb1—O1i | 2.4846 | Zr1—O1xi | 1.9999 |
Pb1—O1ii | 2.4846 | Zr1—O1x | 1.9999 |
Pb1—O1iii | 2.4846 | Zr1—O1 | 1.9999 |
Pb1—O1iv | 2.7718 | Zr1—O1xii | 2.132 |
Pb1—O1v | 2.7718 | Zr1—O1xiii | 2.132 |
Pb1—O1vi | 2.7718 | Zr1—O1xiv | 2.132 |
Pb1—O1vii | 3.0961 | Ti1—O1xi | 1.9999 |
Pb1—O1viii | 3.0961 | Ti1—O1x | 1.9999 |
Pb1—O1ix | 3.0961 | Ti1—O1 | 1.9999 |
Pb1—O1 | 3.3630 | Ti1—O1xii | 2.132 |
Pb1—O1x | 3.3630 | Ti1—O1xiii | 2.132 |
Pb1—O1xi | 3.3630 | Ti1—O1xiv | 2.132 |
O1—Zr1—O1xi | 97.3648 | O1—Zr1—O1xiii | 89.91 |
O1—Zr1—O1xiv | 169.27 | O1—Zr1—O1xii | 89.46 |
Symmetry codes: (i) x−1/3, y−2/3, z+1/3; (ii) −x+y−1/3, −x+1/3, z+1/3; (iii) −y+2/3, x−y+1/3, z+1/3; (iv) −x+y−2/3, y−1/3, z+1/6; (v) −y+1/3, −x−1/3, z+1/6; (vi) x+1/3, x−y+2/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) −x+y+1/3, y−1/3, z+1/6; (ix) x−2/3, x−y−1/3, z+1/6; (x) −x+y, −x, z; (xi) −y, x−y, z; (xii) −y+2/3, −x+1/3, z−1/6; (xiii) x−1/3, x−y+1/3, z−1/6; (xiv) −x+y−1/3, y−2/3, z−1/6. |
PbZr0.7Ti0.3O3 | V = 138.00 (1) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.8081 (3) Å | T = 8 K |
b = 5.7823 (3) Å | white |
c = 4.1093 (2) Å | cylinder, 12 × 20 mm |
β = 90.545 (3)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.025 | 59 parameters |
Rwp = 0.030 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.028 | |
χ2 = 1.103 | Background function: polynomial |
? data points |
PbZr0.7Ti0.3O3 | β = 90.545 (3)° |
Mr = ? | V = 138.00 (1) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.8081 (3) Å | ? radiation |
b = 5.7823 (3) Å | T = 8 K |
c = 4.1093 (2) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Biso*/Beq | ||
U11 | U22 | U33 | U12 | U13 | U23 | |
Pb1 | 0.0170 (16) | 0.023 (2) | 0.0071 (14) | 0 | 0.0183 (13) | 0 |
O1 | 0.0015 (3) | 0.032 (5) | 0.0020 (18) | 0 | 0.0097 (17) | 0 |
O2 | 0.0079 (15) | 0.022 (3) | 0.0222 (19) | 0.0048 (18) | 0.0145 (13) | 0.0012 (19) |
Pb1—O1i | 2.5936 | Zr1—O2x | 2.030 |
Pb1—O1ii | 2.9244 | Zr1—O2xi | 2.030 |
Pb1—O1iii | 2.9244 | Zr1—O1i | 1.983 |
Pb1—O1iv | 3.2432 | Zr1—O1xii | 2.132 |
Pb1—O2v | 2.4117 | Zr1—O2 | 2.100 |
Pb1—O2vi | 2.4117 | Zr1—O2i | 2.100 |
Pb1—O2vii | 2.8176 | Ti1—O2x | 2.030 |
Pb1—O2viii | 2.8176 | Ti1—O2xi | 2.030 |
Pb1—O2i | 3.0677 | Ti1—O1i | 1.983 |
Pb1—O2 | 3.0677 | Ti1—O1xii | 2.132 |
Pb1—O2iii | 3.4292 | Ti1—O2 | 2.100 |
Pb1—O2ix | 3.4292 | Ti1—O2i | 2.100 |
O1—Zr1—O2 | 94.3988 | O2—Zr1—O2x | 165.8213 |
O1—Zr1—O2x | 98.0437 | O2—Zr1—O2i | 82.8208 |
O1xiii—Zr1—O2 | 81.3220 | O2—Zr1—O2xi | 89.4492 |
O1xiii—Zr1—O2x | 85.7856 | O2x—Zr1—O2xi | 95.4896 |
Symmetry codes: (i) x, −y, z; (ii) x−1/2, −y−1/2, z; (iii) x−1/2, −y+1/2, z; (iv) x−1, −y, z; (v) x, −y, z−1; (vi) x, y, z−1; (vii) x−1/2, −y+1/2, z−1; (viii) x−1/2, y−1/2, z−1; (ix) x−1/2, y−1/2, z; (x) x+1/2, y−1/2, z; (xi) x+1/2, −y+1/2, z; (xii) x, −y, z+1; (xiii) x, y, z+1. |
PbZr0.7Ti0.3O3 | Z = 1 |
Mr = ? | ? radiation |
Trigonal, R3c | T = 200 K |
a = 5.78792 (1) Å | white |
c = 14.30275 (6) Å | cylinder, 12 × 20 mm |
V = 414.95 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.024 | 53 parameters |
Rwp = 0.031 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.023 | |
χ2 = 1.742 | Background function: polynomial |
? data points |
PbZr0.7Ti0.3O3 | V = 414.95 (1) Å3 |
Mr = ? | Z = 1 |
Trigonal, R3c | ? radiation |
a = 5.78792 (1) Å | T = 200 K |
c = 14.30275 (6) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0.28293 (8) | 1.47 (2) | |
Zr1 | 0 | 0 | 0.0127 (1) | 0.50 (2) | 0.7 |
Ti1 | 0 | 0 | 0.0127 (1) | 0.50 (2) | 0.3 |
O1 | 0.1948 (1) | 0.3439 (2) | 0.08333 | 1.07 (1) |
Pb1—O1i | 2.5089 | Zr1—O1xi | 2.0021 |
Pb1—O1ii | 2.5089 | Zr1—O1x | 2.0021 |
Pb1—O1iii | 2.5089 | Zr1—O1 | 2.0021 |
Pb1—O1iv | 2.8022 | Zr1—O1xii | 2.1267 |
Pb1—O1v | 2.8022 | Zr1—O1xiii | 2.1267 |
Pb1—O1vi | 2.8022 | Zr1—O1xiv | 2.1267 |
Pb1—O1vii | 3.0629 | Ti1—O1xi | 2.0021 |
Pb1—O1viii | 3.0629 | Ti1—O1x | 2.0021 |
Pb1—O1ix | 3.0629 | Ti1—O1 | 2.0021 |
Pb1—O1 | 3.3373 | Ti1—O1xii | 2.1267 |
Pb1—O1x | 3.3373 | Ti1—O1xiii | 2.1267 |
Pb1—O1xi | 3.3373 | Ti1—O1xiv | 2.1267 |
O1—Zr1—O1xi | 96.7886 | O1—Zr1—O1xiii | 89.63 |
O1—Zr1—O1xiv | 170.07 | O1—Zr1—O1xii | 89.95 |
Symmetry codes: (i) x−1/3, y−2/3, z+1/3; (ii) −x+y−1/3, −x+1/3, z+1/3; (iii) −y+2/3, x−y+1/3, z+1/3; (iv) −y+1/3, −x+2/3, z+1/6; (v) −x+y+1/3, y−1/3, z+1/6; (vi) x−2/3, x−y−1/3, z+1/6; (vii) −x+y−2/3, y−1/3, z+1/6; (viii) −y+1/3, −x−1/3, z+1/6; (ix) x+1/3, x−y+2/3, z+1/6; (x) −x+y, −x, z; (xi) −y, x−y, z; (xii) −y+2/3, −x+1/3, z−1/6; (xiii) x−1/3, x−y+1/3, z−1/6; (xiv) −x+y−1/3, y−2/3, z−1/6. |
PbZr0.7Ti0.3O3 | V = 138.34 (1) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.8147 (2) Å | T = 200 K |
b = 5.7880 (3) Å | white |
c = 4.1107 (2) Å | cylinder, 12 × 20 mm |
β = 90.504 (3)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.024 | 53 parameters |
Rwp = 0.031 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.023 | |
χ2 = 1.742 | Background function: polynomial |
? data points |
PbZr0.7Ti0.3O3 | β = 90.504 (3)° |
Mr = ? | V = 138.34 (1) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.8147 (2) Å | ? radiation |
b = 5.7880 (3) Å | T = 200 K |
c = 4.1107 (2) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Biso*/Beq | ||
U11 | U22 | U33 | U12 | U13 | U23 | |
Pb1 | 0.021 (2) | 0.032 (2) | 0.014 (2) | 0 | 0.021 (1) | 0 |
O1 | 0.023 (3) | 0.035 (5) | 0.000 (1) | 0 | 0.006 (2) | 0 |
O2 | 0.012 (2) | 0.014 (2) | 0.028 (2) | 0.010 (2) | 0.016 (1) | 0.014 (2) |
Pb1—O1i | 2.5854 | Zr1—O1i | 2.0030 |
Pb1—O1ii | 2.9247 | Zr1—O1x | 2.1150 |
Pb1—O1iii | 2.9247 | Zr1—O2xi | 2.0231 |
Pb1—O1iv | 3.2525 | Zr1—O2xii | 2.0231 |
Pb1—O2v | 2.4466 | Zr1—O2 | 2.1067 |
Pb1—O2vi | 2.4466 | Zr1—O2i | 2.1067 |
Pb1—O2vii | 2.8258 | Ti1—O1i | 2.0030 |
Pb1—O2viii | 2.8258 | Ti1—O1x | 2.1150 |
Pb1—O2i | 3.0534 | Ti1—O2xi | 2.0231 |
Pb1—O2 | 3.0534 | Ti1—O2xii | 2.0231 |
Pb1—O2iii | 3.3960 | Ti1—O2 | 2.1067 |
Pb1—O2ix | 3.3960 | Ti1—O2i | 2.1067 |
O1—Zr1—O2 | 93.5837 | O2—Zr1—O2xi | 166.7183 |
O1—Zr1—O2xi | 98.0760 | O2—Zr1—O2i | 83.3934 |
O1xiii—Zr1—O2 | 81.3360 | O2—Zr1—O2xii | 89.5265 |
O1xiii—Zr1—O2xi | 86.5095 | O2xi—Zr1—O2xii | 95.0843 |
Symmetry codes: (i) x, −y, z; (ii) x−1/2, −y−1/2, z; (iii) x−1/2, −y+1/2, z; (iv) x−1, −y, z; (v) x, −y, z−1; (vi) x, y, z−1; (vii) x−1/2, −y+1/2, z−1; (viii) x−1/2, y−1/2, z−1; (ix) x−1/2, y−1/2, z; (x) x, −y, z+1; (xi) x+1/2, y−1/2, z; (xii) x+1/2, −y+1/2, z; (xiii) x, y, z+1. |
PbZr0.7Ti0.3O3 | Z = 1 |
Mr = ? | ? radiation |
Trigonal, R3c | T = 300 K |
a = 5.79362 (2) Å | white |
c = 14.30652 (8) Å | cylinder, 12 × 20 mm |
V = 415.88 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.031 | 53 parameters |
Rwp = 0.039 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.025 | |
χ2 = 2.372 | Background function: polynomial |
? data points |
PbZr0.7Ti0.3O3 | V = 415.88 (1) Å3 |
Mr = ? | Z = 1 |
Trigonal, R3c | ? radiation |
a = 5.79362 (2) Å | T = 300 K |
c = 14.30652 (8) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0.2814 (1) | 2.03 (3) | |
Zr1 | 0 | 0 | 0.0118 (1) | 0.36 (3) | 0.7 |
Ti1 | 0 | 0 | 0.0118 (1) | 0.36 (3) | 0.3 |
O1 | 0.1558 (2) | 0.3426 (2) | 0.08333 | 1.30 (2) |
Pb1—O1i | 2.5310 | Zr1—O1xi | 2.0020 |
Pb1—O1ii | 2.5310 | Zr1—O1x | 2.0020 |
Pb1—O1iii | 2.5310 | Zr1—O1 | 2.0020 |
Pb1—O1iv | 2.8426 | Zr1—O1xii | 2.1230 |
Pb1—O1v | 2.8426 | Zr1—O1xiii | 2.1230 |
Pb1—O1vi | 2.8426 | Zr1—O1xiv | 2.1230 |
Pb1—O1vii | 3.0202 | Ti1—O1xi | 2.0020 |
Pb1—O1viii | 3.0202 | Ti1—O1x | 2.0020 |
Pb1—O1ix | 3.0202 | Ti1—O1 | 2.0020 |
Pb1—O1 | 3.3130 | Ti1—O1xii | 2.1230 |
Pb1—O1x | 3.3130 | Ti1—O1xiii | 2.1230 |
Pb1—O1xi | 3.3130 | Ti1—O1xiv | 2.1230 |
O1—Zr1—O1xi | 96.2345 | O1—Zr1—O1xiii | 89.98 |
O1—Zr1—O1xiv | 172.6319 | O1—Zr1—O1xii | 89.79 |
Symmetry codes: (i) x−1/3, y−2/3, z+1/3; (ii) −x+y−1/3, −x+1/3, z+1/3; (iii) −y+2/3, x−y+1/3, z+1/3; (iv) −x+y−2/3, y−1/3, z+1/6; (v) −y+1/3, −x−1/3, z+1/6; (vi) x+1/3, x−y+2/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) −x+y+1/3, y−1/3, z+1/6; (ix) x−2/3, x−y−1/3, z+1/6; (x) −x+y, −x, z; (xi) −y, x−y, z; (xii) −y+2/3, −x+1/3, z−1/6; (xiii) x−1/3, x−y+1/3, z−1/6; (xiv) −x+y−1/3, y−2/3, z−1/6. |
PbZr0.7Ti0.3O3 | V = 138.62 (1) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.8317 (2) Å | T = 300 K |
b = 5.7955 (2) Å | white |
c = 4.1015 (1) Å | cylinder, 12 × 20 mm |
β = 90.390 (3)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.031 | 53 parameters |
Rwp = 0.039 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.025 | |
χ2 = 2.372 | Background function: polynomial |
? data points |
PbZr0.7Ti0.3O3 | β = 90.390 (3)° |
Mr = ? | V = 138.62 (1) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.8317 (2) Å | ? radiation |
b = 5.7955 (2) Å | T = 300 K |
c = 4.1015 (1) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Biso*/Beq | ||
U11 | U22 | U33 | U12 | U13 | U23 | |
Pb1 | 0.0042 (10) | 0.042 (2) | 0.0320 (18) | 0 | 0.0122 (10) | 0 |
O1 | 0.0028 (13) | 0.057 (6) | 0.0036 (13) | 0 | 0.0012 (12) | 0 |
O2 | 0.0263 (17) | 0.019 (2) | 0.0232 (14) | 0.0218 (16) | 0.0037 (12) | 0.0021 (16) |
Pb1—O1i | 2.4345 | Zr1—O1i | 2.0486 |
Pb1—O1ii | 2.9424 | Zr1—O1x | 2.0829 |
Pb1—O1iii | 2.9424 | Zr1—O2xi | 2.0040 |
Pb1—O1iv | 3.4057 | Zr1—O2xii | 2.0040 |
Pb1—O2v | 2.5650 | Zr1—O2 | 2.1192 |
Pb1—O2vi | 2.5650 | Zr1—O2i | 2.1192 |
Pb1—O2vii | 3.0249 | Ti1—O1i | 2.0486 |
Pb1—O2viii | 3.0249 | Ti1—O1x | 2.0829 |
Pb1—O2i | 2.8290 | Ti1—O2xi | 2.0040 |
Pb1—O2 | 2.8290 | Ti1—O2xii | 2.0040 |
Pb1—O2iii | 3.2767 | Ti1—O2 | 2.1192 |
Pb1—O2ix | 3.2767 | Ti1—O2i | 2.1192 |
O1—Zr1—O2 | 86.1162 | O2—Zr1—O2xi | 171.1402 |
O1—Zr1—O2xiii | 92.4629 | O2—Zr1—O2i | 81.3023 |
O1xiv—Zr1—O2 | 83.4033 | O2—Zr1—O2xii | 90.0950 |
O1xiv—Zr1—O2xi | 93.5590 | O2xi—Zr1—O2xii | 98.4160 |
Symmetry codes: (i) x, −y, z; (ii) x−1/2, −y−1/2, z; (iii) x−1/2, −y+1/2, z; (iv) x−1, −y, z; (v) x, −y, z−1; (vi) x, y, z−1; (vii) x−1/2, −y+1/2, z−1; (viii) x−1/2, y−1/2, z−1; (ix) x−1/2, y−1/2, z; (x) x, −y, z+1; (xi) x+1/2, y−1/2, z; (xii) x+1/2, −y+1/2, z; (xiii) x+1/2, −y−1/2, z; (xiv) x, y, z+1. |
PbZr0.6Ti0.4O3 | Z = 1 |
Mr = ? | ? radiation |
Trigonal, R3c | T = 10 K |
a = 5.75431 (1) Å | white |
c = 14.24004 (7) Å | cylinder, 12 × 20 mm |
V = 408.35 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.024 | 59 parameters |
Rwp = 0.028 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.024 | |
χ2 = 1.416 | Background function: polynomial |
? data points |
PbZr0.6Ti0.4O3 | V = 408.35 (1) Å3 |
Mr = ? | Z = 1 |
Trigonal, R3c | ? radiation |
a = 5.75431 (1) Å | T = 10 K |
c = 14.24004 (7) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0.28394 (6) | 0.88 (1) | |
Zr1 | 0 | 0 | 0.0131 (1) | 0.0131 (1) | 0.6 |
Ti1 | 0 | 0 | 0.0131 (1) | 0.0131 (1) | 0.4 |
O1 | 0.1492 (1) | 0.3435 (2) | 0.08333 | 0.820 (8) |
Pb1—O1i | 2.4865 | Zr1—O1xi | 1.987 |
Pb1—O1ii | 2.4865 | Zr1—O1x | 1.987 |
Pb1—O1iii | 2.4865 | Zr1—O1 | 1.987 |
Pb1—O1iv | 2.7902 | Zr1—O1xii | 2.121 |
Pb1—O1v | 2.7902 | Zr1—O1xiii | 2.121 |
Pb1—O1vi | 2.7902 | Zr1—O1xiv | 2.121 |
Pb1—O1vii | 3.0458 | Ti1—O1xi | 1.987 |
Pb1—O1viii | 3.0458 | Ti1—O1x | 1.987 |
Pb1—O1ix | 3.0458 | Ti1—O1 | 1.987 |
Pb1—O1 | 3.3328 | Ti1—O1xii | 2.121 |
Pb1—O1x | 3.3328 | Ti1—O1xiii | 2.121 |
Pb1—O1xi | 3.3328 | Ti1—O1xiv | 2.121 |
O1—Zr1—O1xi | 96.9008 | O1—Zr1—O1xiii | 89.97 |
O1—Zr1—O1xiv | 169.86 | O1—Zr1—O1xii | 89.66 |
Symmetry codes: (i) x−1/3, y−2/3, z+1/3; (ii) −x+y−1/3, −x+1/3, z+1/3; (iii) −y+2/3, x−y+1/3, z+1/3; (iv) −x+y−2/3, y−1/3, z+1/6; (v) −y+1/3, −x−1/3, z+1/6; (vi) x+1/3, x−y+2/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) −x+y+1/3, y−1/3, z+1/6; (ix) x−2/3, x−y−1/3, z+1/6; (x) −x+y, −x, z; (xi) −y, x−y, z; (xii) −y+2/3, −x+1/3, z−1/6; (xiii) x−1/3, x−y+1/3, z−1/6; (xiv) −x+y−1/3, y−2/3, z−1/6. |
PbZr0.6Ti0.4O3 | V = 136.11 (1) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.7786 (3) Å | T = 10 K |
b = 5.7539 (3) Å | white |
c = 4.0939 (2) Å | cylinder, 12 × 20 mm |
β = 90.574 (3)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.024 | 59 parameters |
Rwp = 0.028 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.024 | |
χ2 = 1.416 | Background function: polynomial |
? data points |
PbZr0.6Ti0.4O3 | β = 90.574 (3)° |
Mr = ? | V = 136.11 (1) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.7786 (3) Å | ? radiation |
b = 5.7539 (3) Å | T = 10 K |
c = 4.0939 (2) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Biso*/Beq | ||
U11 | U22 | U33 | U12 | U13 | U23 | |
Pb1 | 0.0234 (15) | 0.028 (2) | 0.0093 (12) | 0 | 0.0225 (12) | 0 |
O1 | 0.017 (3) | 0.026 (4) | 0.0014 (14) | 0 | 0.0092 (15) | 0 |
O2 | 0.0118 (15) | 0.026 (3) | 0.0189 (16) | 0.0010 (15) | 0.0138 (13) | 0.0061 (15) |
Pb1—O1i | 2.6103 | Zr1—O2x | 2.040 |
Pb1—O1ii | 2.9089 | Zr1—O2xi | 2.040 |
Pb1—O1iii | 2.9089 | Zr1—O1i | 1.973 |
Pb1—O1iv | 3.2022 | Zr1—O1xii | 2.124 |
Pb1—O2v | 2.4202 | Zr1—O2 | 2.063 |
Pb1—O2vi | 2.4202 | Zr1—O2i | 2.063 |
Pb1—O2vii | 2.7794 | Ti1—O2x | 2.040 |
Pb1—O2viii | 2.7794 | Ti1—O2xi | 2.040 |
Pb1—O2i | 3.0699 | Ti1—O1i | 1.973 |
Pb1—O2 | 3.0699 | Ti1—O1xii | 2.124 |
Pb1—O2iii | 3.3956 | Ti1—O2 | 2.040 |
Pb1—O2ix | 3.3956 | Ti1—O2i | 2.040 |
O1—Zr1—O2 | 94.7267 | O2—Zr1—O2x | 167.2245 |
O1—Zr1—O2x | 97.0219 | O2—Zr1—O2i | 84.4316 |
O1xiii—Zr1—O2 | 82.2195 | O2—Zr1—O2xi | 89.6055 |
O1xiii—Zr1—O2x | 85.7908 | O2x—Zr1—O2xi | 93.9125 |
Symmetry codes: (i) x, −y, z; (ii) x−1/2, −y−1/2, z; (iii) x−1/2, −y+1/2, z; (iv) x−1, −y, z; (v) x, −y, z−1; (vi) x, y, z−1; (vii) x−1/2, −y+1/2, z−1; (viii) x−1/2, y−1/2, z−1; (ix) x−1/2, y−1/2, z; (x) x+1/2, y−1/2, z; (xi) x+1/2, −y+1/2, z; (xii) x, −y, z+1; (xiii) x, y, z+1. |
PbZr0.6Ti0.4O3 | Z = 1 |
Mr = ? | ? radiation |
Trigonal, R3c | T = 300 K |
a = 5.76707 (2) Å | white |
c = 14.2467 (1) Å | cylinder, 12 × 20 mm |
V = 410.35 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.027 | 58 parameters |
Rwp = 0.031 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.022 | |
χ2 = 1.988 | Background function: polynomial |
? data points |
PbZr0.6Ti0.4O3 | V = 410.35 (1) Å3 |
Mr = ? | Z = 1 |
Trigonal, R3c | ? radiation |
a = 5.76707 (2) Å | T = 300 K |
c = 14.2467 (1) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0.2795 (1) | 2.18 (3) | |
Zr1 | 0 | 0 | 0.0101 (2) | 0.36 (4) | 0.6 |
Ti1 | 0 | 0 | 0.0101 (2) | 0.36 (4) | 0.4 |
O1 | 0.1715 (2) | 0.3429 (3) | 0.08333 | 1.56 (2) |
Pb1—O1i | 2.536 | Zr1—O1xi | 2.006 |
Pb1—O1ii | 2.536 | Zr1—O1x | 2.006 |
Pb1—O1iii | 2.536 | Zr1—O1 | 2.006 |
Pb1—O1iv | 2.9144 | Zr1—O1xii | 2.094 |
Pb1—O1v | 2.9144 | Zr1—O1xiii | 2.094 |
Pb1—O1vi | 2.9144 | Zr1—O1xiv | 2.094 |
Pb1—O1vii | 2.9144 | Ti1—O1xi | 2.006 |
Pb1—O1viii | 2.9144 | Ti1—O1x | 2.006 |
Pb1—O1ix | 2.9144 | Ti1—O1 | 2.006 |
Pb1—O1 | 3.2778 | Ti1—O1xii | 2.094 |
Pb1—O1x | 3.2778 | Ti1—O1xiii | 2.094 |
Pb1—O1xi | 3.2778 | Ti1—O1xiv | 2.094 |
O1—Zr1—O1xi | 95.3801 | O1—Zr1—O1xiii | 90.0742 |
O1—Zr1—O1xiv | 171.89 | O1—Zr1—O1xii | 90.0420 |
Symmetry codes: (i) x−1/3, y−2/3, z+1/3; (ii) −x+y−1/3, −x+1/3, z+1/3; (iii) −y+2/3, x−y+1/3, z+1/3; (iv) −x+y−2/3, y−1/3, z+1/6; (v) −y+1/3, −x−1/3, z+1/6; (vi) x+1/3, x−y+2/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) −x+y+1/3, y−1/3, z+1/6; (ix) x−2/3, x−y−1/3, z+1/6; (x) −x+y, −x, z; (xi) −y, x−y, z; (xii) −y+2/3, −x+1/3, z−1/6; (xiii) x−1/3, x−y+1/3, z−1/6; (xiv) −x+y−1/3, y−2/3, z−1/6. |
PbZr0.6Ti0.4O3 | V = 136.70 (1) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.7890 (2) Å | T = 300 K |
b = 5.7645 (2) Å | white |
c = 4.0965 (1) Å | cylinder, 12 × 20 mm |
β = 90.479 (2)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.027 | 58 parameters |
Rwp = 0.031 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.022 | |
χ2 = 1.988 | Background function: polynomial |
? data points |
PbZr0.6Ti0.4O3 | β = 90.479 (2)° |
Mr = ? | V = 136.70 (1) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.7890 (2) Å | ? radiation |
b = 5.7645 (2) Å | T = 300 K |
c = 4.0965 (1) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Biso*/Beq | ||
U11 | U22 | U33 | U12 | U13 | U23 | |
Pb1 | 0.0324 (13) | 0.0320 (14) | 0.0157 (9) | 0 | 0.0240 (9) | 0 |
O1 | 0.021 (2) | 0.028 (4) | 0.0001 (8) | 0 | −0.0005 (11) | 0 |
O2 | 0.0143 (14) | 0.0142 (19) | 0.0226 (14) | 0.0061 (13) | 0.0084 (10) | 0.0021 (13) |
Pb1—O1i | 2.613 | Zr1—O2x | 2.005 |
Pb1—O1ii | 2.9115 | Zr1—O2xi | 2.005 |
Pb1—O1iii | 2.9115 | Zr1—O1i | 1.972 |
Pb1—O1iv | 3.2045 | Zr1—O1xii | 2.131 |
Pb1—O2v | 2.4890 | Zr1—O2 | 2.098 |
Pb1—O2vi | 2.4890 | Zr1—O2i | 2.098 |
Pb1—O2vii | 2.8124 | Ti1—O2x | 2.005 |
Pb1—O2viii | 2.8124 | Ti1—O2xi | 2.005 |
Pb1—O2i | 3.0267 | Ti1—O1i | 1.972 |
Pb1—O2 | 3.0267 | Ti1—O1xii | 2.131 |
Pb1—O2iii | 3.3279 | Ti1—O2 | 2.098 |
Pb1—O2ix | 3.3279 | Ti1—O2i | 2.098 |
O1—Zr1—O2 | 92.4661 | O2—Zr1—O2x | 169.3352 |
O1—Zr1—O2x | 96.6765 | O2—Zr1—O2i | 84.3706 |
O1xiii—Zr1—O2 | 82.8310 | O2—Zr1—O2xi | 89.7456 |
O1xiii—Zr1—O2x | 87.6235 | O2x—Zr1—O2xi | 94.6165 |
Symmetry codes: (i) x, −y, z; (ii) x−1/2, −y−1/2, z; (iii) x−1/2, −y+1/2, z; (iv) x−1, −y, z; (v) x, −y, z−1; (vi) x, y, z−1; (vii) x−1/2, −y+1/2, z−1; (viii) x−1/2, y−1/2, z−1; (ix) x−1/2, y−1/2, z; (x) x+1/2, y−1/2, z; (xi) x+1/2, −y+1/2, z; (xii) x, −y, z+1; (xiii) x, y, z+1. |
PbZr0.6Ti0.4O3 | Z = 1 |
Mr = ? | ? radiation |
Trigonal, R3c | T = 473 K |
a = 5.77535 (4) Å | white |
c = 14.2184 (2) Å | cylinder, 12 × 20 mm |
V = 410.71 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.024 | 51 parameters |
Rwp = 0.027 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.020 | |
χ2 = 1.850 | Background function: polynomial |
? data points |
PbZr0.6Ti0.4O3 | V = 410.71 (1) Å3 |
Mr = ? | Z = 1 |
Trigonal, R3c | ? radiation |
a = 5.77535 (4) Å | T = 473 K |
c = 14.2184 (2) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0.2732 (3) | 3.60 (7) | |
Zr1 | 0 | 0 | 0.0054 (5) | 0.08 (4) | 0.6 |
Ti1 | 0 | 0 | 0.0054 (5) | 0.08 (4) | 0.4 |
O1 | 0.1705 (4) | 0.3410 (7) | 0.08333 | 2.22 (4) |
Pb1—O1i | 2.6104 | Zr1—O1xi | 2.0335 |
Pb1—O1ii | 2.6104 | Zr1—O1x | 2.0335 |
Pb1—O1iii | 2.6104 | Zr1—O1 | 2.0335 |
Pb1—O1iv | 2.9067 | Zr1—O1xii | 2.0607 |
Pb1—O1v | 2.9067 | Zr1—O1xiii | 2.0607 |
Pb1—O1vi | 2.9067 | Zr1—O1xiv | 2.0607 |
Pb1—O1vii | 2.9068 | Ti1—O1xi | 2.0335 |
Pb1—O1viii | 2.9068 | Ti1—O1x | 2.0335 |
Pb1—O1ix | 2.9068 | Ti1—O1 | 2.0335 |
Pb1—O1 | 3.1933 | Ti1—O1xii | 2.0607 |
Pb1—O1x | 3.1933 | Ti1—O1xiii | 2.0607 |
Pb1—O1xi | 3.1933 | Ti1—O1xiv | 2.0607 |
O1—Zr1—O1xi | 93.1521 | O1—Zr1—O1xiii | 90.1568 |
O1—Zr1—O1xiv | 175.3555 | O1—Zr1—O1xii | 90.0886 |
Symmetry codes: (i) x−1/3, y−2/3, z+1/3; (ii) −x+y−1/3, −x+1/3, z+1/3; (iii) −y+2/3, x−y+1/3, z+1/3; (iv) −x+y−2/3, y−1/3, z+1/6; (v) −y+1/3, −x−1/3, z+1/6; (vi) x+1/3, x−y+2/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) −x+y+1/3, y−1/3, z+1/6; (ix) x−2/3, x−y−1/3, z+1/6; (x) −x+y, −x, z; (xi) −y, x−y, z; (xii) −y+2/3, −x+1/3, z−1/6; (xiii) x−1/3, x−y+1/3, z−1/6; (xiv) −x+y−1/3, y−2/3, z−1/6. |
PbZr0.6Ti0.4O3 | V = 136.92 (2) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.7868 (4) Å | T = 473 K |
b = 5.7775 (4) Å | white |
c = 4.0954 (3) Å | cylinder, 12 × 20 mm |
β = 90.376 (5)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.024 | 51 parameters |
Rwp = 0.027 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.020 | |
χ2 = 1.850 | Background function: polynomial |
? data points |
PbZr0.6Ti0.4O3 | β = 90.376 (5)° |
Mr = ? | V = 136.92 (2) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.7868 (4) Å | ? radiation |
b = 5.7775 (4) Å | T = 473 K |
c = 4.0954 (3) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0 | 2.71 (11) | |
Zr1 | 0.499 (3) | 0 | 0.552 (3) | 2.9 (2) | 0.6 |
Ti1 | 0.499 (3) | 0 | 0.552 (3) | 2.9 (2) | 0.4 |
O1 | 0.456 (1) | 0 | 0.063 (2) | 1.0 (6) | |
O2 | 0.215 (1) | 0.243 (1) | 0.580 (2) | 3.30 (11) |
Pb1—O1i | 2.6486 | Zr1—O1i | 2.017 |
Pb1—O1ii | 2.9117 | Zr1—O1x | 2.109 |
Pb1—O1iii | 2.9117 | Zr1—O2xi | 1.945 |
Pb1—O1iv | 3.1614 | Zr1—O2xii | 1.945 |
Pb1—O2v | 2.5518 | Zr1—O2 | 2.163 |
Pb1—O2vi | 2.5518 | Zr1—O2i | 2.163 |
Pb1—O2vii | 2.8023 | Ti1—O1i | 2.017 |
Pb1—O2viii | 2.8023 | Ti1—O1x | 2.109 |
Pb1—O2i | 3.0186 | Ti1—O2xi | 1.945 |
Pb1—O2 | 3.0186 | Ti1—O2xii | 1.945 |
Pb1—O2iii | 3.2570 | Ti1—O2 | 2.163 |
Pb1—O2ix | 3.2570 | Ti1—O2i | 2.163 |
O1—Zr1—O2 | 87.8268 | O2—Zr1—O2xi | 168.6545 |
O1—Zr1—O2xi | 97.6390 | O2—Zr1—O2i | 80.8252 |
O1xiii—Zr1—O2 | 81.5672 | O2—Zr1—O2xii | 89.4191 |
O1xiii—Zr1—O2xi | 91.3353 | O2xi—Zr1—O2xii | 99.6381 |
Symmetry codes: (i) x, −y, z; (ii) x−1/2, −y−1/2, z; (iii) x−1/2, −y+1/2, z; (iv) x−1, −y, z; (v) x, −y, z−1; (vi) x, y, z−1; (vii) x−1/2, −y+1/2, z−1; (viii) x−1/2, y−1/2, z−1; (ix) x−1/2, y−1/2, z; (x) x, −y, z+1; (xi) x+1/2, y−1/2, z; (xii) x+1/2, −y+1/2, z; (xiii) x, y, z+1. |
PbZr0.6Ti0.4O3 | Z = 1 |
Mr = ? | ? radiation |
Trigonal, R3c | T = 573 K |
a = 5.78159 (9) Å | white |
c = 14.1993 (3) Å | cylinder, 12 × 20 mm |
V = 411.04 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.026 | 51 parameters |
Rwp = 0.031 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.030 | |
χ2 = 1.082 | Background function: polynomial |
? data points |
PbZr0.6Ti0.4O3 | V = 411.04 (1) Å3 |
Mr = ? | Z = 1 |
Trigonal, R3c | ? radiation |
a = 5.78159 (9) Å | T = 573 K |
c = 14.1993 (3) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0.2697 (4) | 3.5 (1) | |
Zr1 | 0 | 0 | 0.0055 (5) | 0.32 (4) | 0.6 |
Ti1 | 0 | 0 | 0.0055 (5) | 0.32 (4) | 0.4 |
O1 | 0.1692 (6) | 0.338 (1) | 0.08333 | 2.56 (5) |
Pb1—O1i | 2.6565 | Zr1—O1xi | 2.023 |
Pb1—O1ii | 2.6565 | Zr1—O1x | 2.023 |
Pb1—O1iii | 2.6565 | Zr1—O1 | 2.023 |
Pb1—O1iv | 2.9044 | Zr1—O1xii | 2.072 |
Pb1—O1v | 2.9044 | Zr1—O1xiii | 2.072 |
Pb1—O1vi | 2.9044 | Zr1—O1xiv | 2.072 |
Pb1—O1vii | 2.9045 | Ti1—O1xi | 2.023 |
Pb1—O1viii | 2.9045 | Ti1—O1x | 2.023 |
Pb1—O1ix | 2.9045 | Ti1—O1 | 2.023 |
Pb1—O1 | 3.1422 | Ti1—O1xii | 2.072 |
Pb1—O1x | 3.1422 | Ti1—O1xiii | 2.072 |
Pb1—O1xi | 3.1422 | Ti1—O1xiv | 2.072 |
O1—Zr1—O1xi | 92.9656 | O1—Zr1—O1xiii | 90.0299 |
O1—Zr1—O1xiv | 175.6607 | O1—Zr1—O1xii | 90.0166 |
Symmetry codes: (i) x−1/3, y−2/3, z+1/3; (ii) −x+y−1/3, −x+1/3, z+1/3; (iii) −y+2/3, x−y+1/3, z+1/3; (iv) −x+y−2/3, y−1/3, z+1/6; (v) −y+1/3, −x−1/3, z+1/6; (vi) x+1/3, x−y+2/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) −x+y+1/3, y−1/3, z+1/6; (ix) x−2/3, x−y−1/3, z+1/6; (x) −x+y, −x, z; (xi) −y, x−y, z; (xii) −y+2/3, −x+1/3, z−1/6; (xiii) x−1/3, x−y+1/3, z−1/6; (xiv) −x+y−1/3, y−2/3, z−1/6. |
PbZr0.6Ti0.4O3 | V = 136.86 (1) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.7940 (3) Å | T = 573 K |
b = 5.7816 (4) Å | white |
c = 4.0856 (2) Å | cylinder, 12 × 20 mm |
β = 90.088 (8)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.026 | 51 parameters |
Rwp = 0.031 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.030 | |
χ2 = 1.082 | Background function: polynomial |
? data points |
PbZr0.6Ti0.4O3 | β = 90.088 (8)° |
Mr = ? | V = 136.86 (1) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.7940 (3) Å | ? radiation |
b = 5.7816 (4) Å | T = 573 K |
c = 4.0856 (2) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0 | 5.17 (16) | |
Zr1 | 0.486 (3) | 0 | 0.52 (1) | 3.5 (3) | 0.7 |
Ti1 | 0.486 (3) | 0 | 0.52 (1) | 3.5 (3) | 0.3 |
O1 | 0.452 (2) | 0 | 0.010 (6) | 1.83 (7) | |
O2 | 0.242 (3) | 0.242 (1) | 0.498 (8) | 4.47 (19) |
Pb1—O1i | 2.619 (1) | Zr1—O1i | 2.08 (5) |
Pb1—O1ii | 2.905 (1) | Zr1—O1x | 2.02 (5) |
Pb1—O1iii | 2.905 (1) | Zr1—O2xi | 2.11 (2) |
Pb1—O1iv | 3.176 (1) | Zr1—O2xii | 2.11 (2) |
Pb1—O2v | 2.85 (2) | Zr1—O2 | 1.99 (2) |
Pb1—O2vi | 2.85 (2) | Zr1—O2i | 1.99 (2) |
Pb1—O2vii | 2.94 (2) | Ti1—O1i | 2.08 (5) |
Pb1—O2viii | 2.94 (2) | Ti1—O1x | 2.02 (5) |
Pb1—O2i | 2.84 (3) | Ti1—O2xi | 2.11 (2) |
Pb1—O2 | 2.84 (3) | Ti1—O2xii | 2.11 (2) |
Pb1—O2iii | 2.94 (2) | Ti1—O2 | 1.99 (2) |
Pb1—O2ix | 2.94 (2) | Ti1—O2i | 1.99 (2) |
O1—Zr1—O2 | 83.9134 | O2—Zr1—O2xi | 175.4784 |
O1—Zr1—O2xi | 91.5733 | O2—Zr1—O2i | 89.2005 |
O1xiii—Zr1—O2 | 88.2753 | O2—Zr1—O2xii | 90.0513 |
O1xiii—Zr1—O2xi | 96.1597 | O2xi—Zr1—O2xii | 90.3460 |
Symmetry codes: (i) x, −y, z; (ii) x−1/2, −y−1/2, z; (iii) x−1/2, −y+1/2, z; (iv) x−1, −y, z; (v) x, −y, z−1; (vi) x, y, z−1; (vii) x−1/2, −y+1/2, z−1; (viii) x−1/2, y−1/2, z−1; (ix) x−1/2, y−1/2, z; (x) x, −y, z+1; (xi) x+1/2, y−1/2, z; (xii) x+1/2, −y+1/2, z; (xiii) x, y, z+1. |
PbZr0.55Ti0.45O3 | Z = 1 |
Mr = ? | ? radiation |
Trigonal, R3c | T = 10 K |
a = 5.74077 (1) Å | white |
c = 14.21174 (7) Å | cylinder, 12 × 20 mm |
V = 405.62 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.024 | 86 parameters |
Rwp = 0.031 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.022 | |
χ2 = 1.988 | Background function: polynomial |
? data points |
PbZr0.55Ti0.45O3 | V = 405.62 (1) Å3 |
Mr = ? | Z = 1 |
Trigonal, R3c | ? radiation |
a = 5.74077 (1) Å | T = 10 K |
c = 14.21174 (7) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0.28365 (7) | 1.11 (1) | |
Zr1 | 0 | 0 | 0.0124 (1) | 0.44 (3) | 0.55 |
Ti1 | 0 | 0 | 0.0124 (1) | 0.44 (3) | 0.45 |
O1 | 0.1907 (1) | 0.3432 (1) | 0.08333 | 1.01 (1) |
Pb1—O1i | 2.4842 | Zr1—O1xi | 1.9851 |
Pb1—O1ii | 2.4842 | Zr1—O1x | 1.9851 |
Pb1—O1iii | 2.4842 | Zr1—O1 | 1.9851 |
Pb1—O1iv | 3.0184 | Zr1—O1xii | 2.1091 |
Pb1—O1v | 3.0184 | Zr1—O1xiii | 2.1091 |
Pb1—O1vi | 3.0184 | Zr1—O1xiv | 2.1091 |
Pb1—O1vii | 2.8025 | Ti1—O1xi | 1.9851 |
Pb1—O1viii | 2.8025 | Ti1—O1x | 1.9851 |
Pb1—O1ix | 2.8025 | Ti1—O1 | 1.9851 |
Pb1—O1 | 3.3209 | Ti1—O1xii | 2.1091 |
Pb1—O1x | 3.3209 | Ti1—O1xiii | 2.1091 |
Pb1—O1xi | 3.3209 | Ti1—O1xiv | 2.1091 |
O1—Zr1—O1xi | 96.4872 | O1—Zr1—O1xiii | 89.7796 |
O1—Zr1—O1xiv | 170.3602 | O1—Zr1—O1xii | 90.0444 |
Symmetry codes: (i) x−1/3, y−2/3, z+1/3; (ii) −x+y−1/3, −x+1/3, z+1/3; (iii) −y+2/3, x−y+1/3, z+1/3; (iv) −x+y−2/3, y−1/3, z+1/6; (v) −y+1/3, −x−1/3, z+1/6; (vi) x+1/3, x−y+2/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) −x+y+1/3, y−1/3, z+1/6; (ix) x−2/3, x−y−1/3, z+1/6; (x) −x+y, −x, z; (xi) −y, x−y, z; (xii) −y+2/3, −x+1/3, z−1/6; (xiii) x−1/3, x−y+1/3, z−1/6; (xiv) −x+y−1/3, y−2/3, z−1/6. |
PbZr0.55Ti0.45O3 | Z = 1 |
Mr = ? | ? radiation |
Tetragonal, P4mm | T = 10 K |
a = 4.0505 (4) Å | white |
c = 4.1200 (6) Å | cylinder, 12 × 20 mm |
V = 67.60 (2) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.024 | 86 parameters |
Rwp = 0.031 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.022 | |
χ2 = 1.988 | Background function: polynomial |
? data points |
PbZr0.55Ti0.45O3 | V = 67.60 (2) Å3 |
Mr = ? | Z = 1 |
Tetragonal, P4mm | ? radiation |
a = 4.0505 (4) Å | T = 10 K |
c = 4.1200 (6) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Biso*/Beq | ||
U11 | U22 | U33 | U12 | U13 | U23 | |
Pb1 | 0.022 (2) | 0.022 (2) | 0.000 (12) | 0 | 0 | 0 |
O1 | 0.016 (3) | 0.016 (3) | 0.003 (2) | 0 | 0 | 0 |
O2 | 0.010 (3) | 0.018 (4) | 0.009 (2) | 0 | 0 | 0 |
Pb1—O2 | 2.5485 | Zr1—O1x | 2.029 |
Pb1—O2i | 2.5485 | Zr1—O2xi | 2.0295 |
Pb1—O2ii | 2.5485 | Zr1—O2xii | 2.0295 |
Pb1—O2iii | 2.5485 | Zr1—O2xiii | 2.0295 |
Pb1—O1 | 2.8938 | Zr1—O2xiv | 2.0295 |
Pb1—O1iv | 2.8938 | Zr1—O1xi | 2.091 |
Pb1—O1i | 2.8938 | Ti1—O1x | 2.029 |
Pb1—O1v | 2.8938 | Ti1—O2xi | 2.0295 |
Pb1—O2vi | 3.2744 | Ti1—O2xii | 2.0295 |
Pb1—O2vii | 3.2744 | Ti1—O2xiii | 2.0295 |
Pb1—O2viii | 3.2744 | Ti1—O2xiv | 2.0295 |
Pb1—O2ix | 3.2744 | Ti1—O1xi | 2.091 |
O1x—Zr1xi—O2xi | 93.7013 | O2xi—Zr1xi—O2xiii | 172.5973 |
O1xi—Zr1xi—O2xi | 86.2987 | O2xi—Zr1xi—O2xii | 89.7612 |
Symmetry codes: (i) x, y+1, z; (ii) y, x, z; (iii) y+1, x, z; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y, z+1; (vii) x, y+1, z+1; (viii) y, x, z+1; (ix) y+1, x, z+1; (x) −x, −y, z−1; (xi) −x, −y, z; (xii) −y, −x, z; (xiii) −x+1, −y, z; (xiv) −y, −x+1, z. |
PbZr0.55Ti0.45O3 | V = 135.36 (2) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.7565 (3) Å | T = 10 K |
b = 5.7407 (5) Å | white |
c = 4.0963 (2) Å | cylinder, 12 × 20 mm |
β = 90.601 (4)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.024 | 86 parameters |
Rwp = 0.031 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.022 | |
χ2 = 1.988 | Background function: polynomial |
? data points |
PbZr0.55Ti0.45O3 | β = 90.601 (4)° |
Mr = ? | V = 135.36 (2) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.7565 (3) Å | ? radiation |
b = 5.7407 (5) Å | T = 10 K |
c = 4.0963 (2) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0 | 0.02 (3) | |
Zr1 | 0.467 (2) | 0 | 0.561 (2) | 0.1 (1) | 0.55 |
Ti1 | 0.467 (2) | 0 | 0.561 (2) | 0.1 (1) | 0.45 |
O1 | 0.456 (1) | 0 | 0.084 (1) | 0.89 (9) | |
O2 | 0.199 (1) | 0.242 (1) | 0.616 (1) | 0.56 (6) |
Pb1—O2i | 2.3995 | Zr1—O2x | 2.005 |
Pb1—O2ii | 2.3995 | Zr1—O2xi | 2.005 |
Pb1—O2iii | 2.7591 | Zr1—O1v | 1.956 |
Pb1—O2iv | 2.7591 | Zr1—O1xii | 2.142 |
Pb1—O2v | 3.0898 | Zr1—O2 | 2.091 |
Pb1—O2 | 3.0898 | Zr1—O2v | 2.091 |
Pb1—O2vi | 3.4161 | Ti1—O2x | 2.005 |
Pb1—O2vii | 3.4161 | Ti1—O2xi | 2.005 |
Pb1—O1v | 2.6429 | Ti1—O1v | 1.956 |
Pb1—O1viii | 2.9021 | Ti1—O1xii | 2.142 |
Pb1—O1vi | 2.9021 | Ti1—O2 | 2.091 |
Pb1—O1ix | 3.1544 | Ti1—O2v | 2.091 |
O1—Zr1—O2 | 95.1972 | O2—Zr1—O2x | 165.9864 |
O1—Zr1—O2x | 97.3284 | O2—Zr1—O2v | 83.2833 |
O1xiii—Zr1—O2 | 82.0690 | O2—Zr1—O2xi | 89.3357 |
O1xiii—Zr1—O2x | 85.1328 | O2x—Zr1—O2xi | 95.2601 |
Symmetry codes: (i) x, −y, z−1; (ii) x, y, z−1; (iii) x−1/2, −y+1/2, z−1; (iv) x−1/2, y−1/2, z−1; (v) x, −y, z; (vi) x−1/2, −y+1/2, z; (vii) x−1/2, y−1/2, z; (viii) x−1/2, −y−1/2, z; (ix) x−1, −y, z; (x) x+1/2, y−1/2, z; (xi) x+1/2, −y+1/2, z; (xii) x, −y, z+1; (xiii) x, y, z+1. |
PbZr0.55Ti0.45O3 | Z = 1 |
Mr = ? | ? radiation |
Trigonal, R3c | T = 200 K |
a = 5.74775 (2) Å | white |
c = 14.21533 (8) Å | cylinder, 12 × 20 mm |
V = 403.29 (8) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.025 | 58 parameters |
Rwp = 0.030 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.023 | |
χ2 = 1.690 | Background function: polynomial |
? data points |
PbZr0.55Ti0.45O3 | V = 403.29 (8) Å3 |
Mr = ? | Z = 1 |
Trigonal, R3c | ? radiation |
a = 5.74775 (2) Å | T = 200 K |
c = 14.21533 (8) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0.2809 (1) | 2.02 (2) | |
Zr1 | 0 | 0 | 0.0106 (2) | 0.33 (3) | 0.55 |
Ti1 | 0 | 0 | 0.0106 (2) | 0.33 (3) | 0.45 |
O1 | 0.1629 (2) | 0.3427 (2) | 0.08333 | 1.49 (2) |
Pb1—O1i | 2.5155 | Zr1—O1xi | 1.9955 |
Pb1—O1ii | 2.5155 | Zr1—O1x | 1.9955 |
Pb1—O1iii | 2.5155 | Zr1—O1 | 1.9955 |
Pb1—O1iv | 2.8593 | Zr1—O1xii | 2.0940 |
Pb1—O1v | 2.8593 | Zr1—O1xiii | 2.0940 |
Pb1—O1vi | 2.8593 | Zr1—O1xiv | 2.0940 |
Pb1—O1vii | 2.9559 | Ti1—O1xi | 1.9955 |
Pb1—O1viii | 2.9559 | Ti1—O1x | 1.9955 |
Pb1—O1ix | 2.9559 | Ti1—O1 | 1.9955 |
Pb1—O1 | 3.2863 | Ti1—O1xii | 2.0940 |
Pb1—O1x | 3.2863 | Ti1—O1xiii | 2.0940 |
Pb1—O1xi | 3.2863 | Ti1—O1xiv | 2.0940 |
O1—Zr1—O1xi | 95.5737 | O1—Zr1—O1xiii | 91.8045 |
O1—Zr1—O1xiv | 170.9093 | O1—Zr1—O1xii | 88.1637 |
Symmetry codes: (i) x−1/3, y−2/3, z+1/3; (ii) −x+y−1/3, −x+1/3, z+1/3; (iii) −y+2/3, x−y+1/3, z+1/3; (iv) −x+y−2/3, y−1/3, z+1/6; (v) −y+1/3, −x−1/3, z+1/6; (vi) x+1/3, x−y+2/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) −x+y+1/3, y−1/3, z+1/6; (ix) x−2/3, x−y−1/3, z+1/6; (x) −x+y, −x, z; (xi) −y, x−y, z; (xii) −y+2/3, −x+1/3, z−1/6; (xiii) x−1/3, x−y+1/3, z−1/6; (xiv) −x+y−1/3, y−2/3, z−1/6. |
PbZr0.55Ti0.45O3 | V = 135.67 (1) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.7655 (4) Å | T = 200 K |
b = 5.7407 (3) Å | white |
c = 4.0991 (2) Å | cylinder, 12 × 20 mm |
β = 90.518 (3)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.025 | 58 parameters |
Rwp = 0.030 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.023 | |
χ2 = 1.690 | Background function: polynomial |
? data points |
PbZr0.55Ti0.45O3 | β = 90.518 (3)° |
Mr = ? | V = 135.67 (1) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.7655 (4) Å | ? radiation |
b = 5.7407 (3) Å | T = 200 K |
c = 4.0991 (2) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0 | 0.45 (3) | |
Zr1 | 0.480 (2) | 0 | 0.577 (1) | 0.33 (8) | 0.55 |
Ti1 | 0.480 (2) | 0 | 0.577 (1) | 0.33 (8) | 0.45 |
O1 | 0.4671 (9) | 0 | 0.0845 (8) | 0.80 (6) | |
O2 | 0.2037 (6) | 0.2447 (5) | 0.6177 (9) | 0.73 (4) |
Pb1—O1i | 2.7120 | Zr1—O1i | 2.0189 |
Pb1—O1ii | 2.8976 | Zr1—O1x | 2.0828 |
Pb1—O1iii | 2.8976 | Zr1—O2xi | 1.9594 |
Pb1—O1iv | 3.0951 | Zr1—O2xii | 1.9594 |
Pb1—O2v | 2.4169 | Zr1—O2 | 2.1305 |
Pb1—O2vi | 2.4169 | Zr1—O2i | 2.1305 |
Pb1—O2vii | 2.7337 | Ti1—O1i | 2.0189 |
Pb1—O2viii | 2.7337 | Ti1—O1x | 2.0828 |
Pb1—O2i | 3.1162 | Ti1—O2xi | 1.9594 |
Pb1—O2 | 3.1162 | Ti1—O2xii | 1.9594 |
Pb1—O2iii | 3.3994 | Ti1—O2 | 2.1305 |
Pb1—O2ix | 3.3994 | Ti1—O2i | 2.1305 |
O1—Zr1—O2 | 93.3555 | O2—Zr1—O2xi | 168.1242 |
O1—Zr1—O2xi | 95.9307 | O2—Zr1—O2i | 82.5119 |
O1xiii—Zr1—O2 | 83.5982 | O2—Zr1—O2xii | 89.5568 |
O1xiii—Zr1—O2xi | 86.7557 | O2xi—Zr1—O2xii | 96.8131 |
Symmetry codes: (i) x, −y, z; (ii) x−1/2, −y−1/2, z; (iii) x−1/2, −y+1/2, z; (iv) x−1, −y, z; (v) x, −y, z−1; (vi) x, y, z−1; (vii) x−1/2, −y+1/2, z−1; (viii) x−1/2, y−1/2, z−1; (ix) x−1/2, y−1/2, z; (x) x, −y, z+1; (xi) x+1/2, y−1/2, z; (xii) x+1/2, −y+1/2, z; (xiii) x, y, z+1. |
PbZr0.55Ti0.45O3 | Z = 1 |
Mr = ? | ? radiation |
Trigonal, R3c | T = 300 K |
a = 5.75242 (2) Å | white |
c = 14.2101 (1) Å | cylinder, 12 × 20 mm |
V = 407.22 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.031 | 57 parameters |
Rwp = 0.041 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.030 | |
χ2 = 1.877 | Background function: polynomial |
? data points |
PbZr0.55Ti0.45O3 | V = 407.22 (1) Å3 |
Mr = ? | Z = 1 |
Trigonal, R3c | ? radiation |
a = 5.75242 (2) Å | T = 300 K |
c = 14.2101 (1) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0.2794 (1) | 2.47 (4) | |
Zr1 | 0 | 0 | 0.0133 (2) | 1.11 (5) | 0.55 |
Ti1 | 0 | 0 | 0.0133 (2) | 1.11 (5) | 0.45 |
O1 | 0.1710 (1) | 0.3420 (2) | 0.08333 | 1.79 (2) |
Pb1—O1i | 2.5338 | Zr1—O1xi | 1.9730 |
Pb1—O1ii | 2.5338 | Zr1—O1x | 1.9730 |
Pb1—O1iii | 2.5338 | Zr1—O1 | 1.9730 |
Pb1—O1iv | 2.9068 | Zr1—O1xii | 2.1217 |
Pb1—O1v | 2.9068 | Zr1—O1xiii | 2.1217 |
Pb1—O1vi | 2.9068 | Zr1—O1xiv | 2.1217 |
Pb1—O1vii | 2.9067 | Ti1—O1xi | 1.9730 |
Pb1—O1viii | 2.9067 | Ti1—O1x | 1.9730 |
Pb1—O1ix | 2.9067 | Ti1—O1 | 1.9730 |
Pb1—O1 | 3.2660 | Ti1—O1xii | 2.1217 |
Pb1—O1x | 3.2660 | Ti1—O1xiii | 2.1217 |
Pb1—O1xi | 3.2660 | Ti1—O1xiv | 2.1217 |
O1—Zr1—O1xi | 96.7946 | O1—Zr1—O1xiii | 89.8039 |
O1—Zr1—O1xiv | 169.6416 | O1—Zr1—O1xii | 89.8888 |
Symmetry codes: (i) x−1/3, y−2/3, z+1/3; (ii) −x+y−1/3, −x+1/3, z+1/3; (iii) −y+2/3, x−y+1/3, z+1/3; (iv) −x+y−2/3, y−1/3, z+1/6; (v) −y+1/3, −x−1/3, z+1/6; (vi) x+1/3, x−y+2/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) −x+y+1/3, y−1/3, z+1/6; (ix) x−2/3, x−y−1/3, z+1/6; (x) −x+y, −x, z; (xi) −y, x−y, z; (xii) −y+2/3, −x+1/3, z−1/6; (xiii) x−1/3, x−y+1/3, z−1/6; (xiv) −x+y−1/3, y−2/3, z−1/6. |
PbZr0.55Ti0.45O3 | V = 135.81 (1) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.7725 (2) Å | T = 300 K |
b = 5.7444 (2) Å | white |
c = 4.0957 (2) Å | cylinder, 12 × 20 mm |
β = 90.479 (2)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.031 | 57 parameters |
Rwp = 0.041 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.030 | |
χ2 = 1.877 | Background function: polynomial |
? data points |
PbZr0.55Ti0.45O3 | β = 90.479 (2)° |
Mr = ? | V = 135.81 (1) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.7725 (2) Å | ? radiation |
b = 5.7444 (2) Å | T = 300 K |
c = 4.0957 (2) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0 | 1.07 (3) | |
Zr1 | 0.472 (1) | 0 | 0.578 (1) | −0.02 (4) | 0.55 |
Ti1 | 0.472 (1) | 0 | 0.578 (1) | −0.02 (4) | 0.45 |
O1 | 0.4675 (9) | 0 | 0.0819 (8) | 1.26 (6) | |
O2 | 0.2096 (6) | 0.2475 (5) | 0.6068 (8) | 1.11 (4) |
Pb1—O1i | 2.7165 | Zr1—O1i | 2.0300 |
Pb1—O1ii | 2.8980 | Zr1—O1x | 2.0660 |
Pb1—O1iii | 2.8980 | Zr1—O2xi | 1.9993 |
Pb1—O1iv | 3.0951 | Zr1—O2xii | 1.9993 |
Pb1—O2v | 2.4717 | Zr1—O2 | 2.0814 |
Pb1—O2vi | 2.4717 | Zr1—O2i | 2.0814 |
Pb1—O2vii | 2.7320 | Ti1—O1i | 2.0300 |
Pb1—O2viii | 2.7320 | Ti1—O1x | 2.0660 |
Pb1—O2i | 3.1001 | Ti1—O2xi | 1.9993 |
Pb1—O2 | 3.1001 | Ti1—O2xii | 1.9993 |
Pb1—O2iii | 3.3411 | Ti1—O2 | 2.0814 |
Pb1—O2ix | 3.3411 | Ti1—O2i | 2.0814 |
O1—Zr1—O2 | 93.1094 | O2—Zr1—O2xi | 172.4234 |
O1—Zr1—O2xi | 93.6118 | O2—Zr1—O2i | 86.1346 |
O1xiii—Zr1—O2 | 85.8236 | O2—Zr1—O2xii | 90.0116 |
O1xiii—Zr1—O2xi | 87.3933 | O2xi—Zr1—O2xii | 93.0505 |
Symmetry codes: (i) x, −y, z; (ii) x−1/2, −y−1/2, z; (iii) x−1/2, −y+1/2, z; (iv) x−1, −y, z; (v) x, −y, z−1; (vi) x, y, z−1; (vii) x−1/2, −y+1/2, z−1; (viii) x−1/2, y−1/2, z−1; (ix) x−1/2, y−1/2, z; (x) x, −y, z+1; (xi) x+1/2, y−1/2, z; (xii) x+1/2, −y+1/2, z; (xiii) x, y, z+1. |
PbZr0.55Ti0.45O3 | Z = 1 |
Mr = ? | ? radiation |
Tetragonal, P4mm | T = 473 K |
a = 4.0644 (1) Å | white |
c = 4.1090 (3) Å | cylinder, 12 × 20 mm |
V = 67.88 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.030 | 52 parameters |
Rwp = 0.040 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.026 | |
χ2 = 2.465 | Background function: polynomial |
? data points |
PbZr0.55Ti0.45O3 | V = 67.88 (1) Å3 |
Mr = ? | Z = 1 |
Tetragonal, P4mm | ? radiation |
a = 4.0644 (1) Å | T = 473 K |
c = 4.1090 (3) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0.5 | 0.5 | 0.468 (3) | 2.6 (1) | |
Zr1 | 0 | 0 | 0 | 2.5 (2) | 0.55 |
Ti1 | 0 | 0 | 0 | 2.5 (2) | 0.45 |
O1 | 0 | 0 | 0.536 (3) | 1.5 (1) | |
O2 | 0.5 | 0 | 0.062 (3) | 2.27 (9) |
Pb1—O2 | 2.630 | Zr1—O1x | 1.907 |
Pb1—O2i | 2.630 | Zr1—O2xi | 2.0482 |
Pb1—O2ii | 2.630 | Zr1—O2xii | 2.0482 |
Pb1—O2iii | 2.630 | Zr1—O2xiii | 2.0482 |
Pb1—O1 | 2.8873 | Zr1—O2xiv | 2.0482 |
Pb1—O1iv | 2.8873 | Zr1—O1xi | 2.202 |
Pb1—O1i | 2.8873 | Ti1—O1x | 1.907 |
Pb1—O1v | 2.8873 | Ti1—O2xi | 2.0482 |
Pb1—O2vi | 3.175 | Ti1—O2xii | 2.0482 |
Pb1—O2vii | 3.175 | Ti1—O2xiii | 2.0482 |
Pb1—O2viii | 3.175 | Ti1—O2xiv | 2.0482 |
Pb1—O2ix | 3.175 | Ti1—O1xi | 2.202 |
O1x—Zr1xi—O2xi | 97.1683 | O2xi—Zr1xi—O2xiii | 165.6635 |
O1xi—Zr1xi—O2xi | 82.8317 | O2xi—Zr1xi—O2xii | 89.1078 |
Symmetry codes: (i) x, y+1, z; (ii) y, x, z; (iii) y+1, x, z; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y, z+1; (vii) x, y+1, z+1; (viii) y, x, z+1; (ix) y+1, x, z+1; (x) −x, −y, z−1; (xi) −x, −y, z; (xii) −y, −x, z; (xiii) −x+1, −y, z; (xiv) −y, −x+1, z. |
PbZr0.55Ti0.45O3 | V = 136.04 (1) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.7754 (1) Å | T = 473 K |
b = 5.7611 (1) Å | white |
c = 4.08856 (6) Å | cylinder, 12 × 20 mm |
β = 90.325 (2)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.030 | 52 parameters |
Rwp = 0.040 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.026 | |
χ2 = 2.465 | Background function: polynomial |
? data points |
PbZr0.55Ti0.45O3 | β = 90.325 (2)° |
Mr = ? | V = 136.04 (1) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.7754 (1) Å | ? radiation |
b = 5.7611 (1) Å | T = 473 K |
c = 4.08856 (6) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0 | 2.75 (6) | |
Zr1 | 0.470 (2) | 0 | 0.546 (3) | 0.10 (4) | 0.55 |
Ti1 | 0.470 (2) | 0 | 0.546 (3) | 0.10 (4) | 0.45 |
O1 | 0.455 (1) | 0 | 0.049 (1) | 1.29 (9) | |
O2 | 0.2048 (8) | 0.24418 (7) | 0.571 (1) | 1.96 (7) |
Pb1—O2i | 2.5447 | Zr1—O2x | 2.0042 |
Pb1—O2ii | 2.5447 | Zr1—O2xi | 2.0042 |
Pb1—O2iii | 2.8501 | Zr1—O1v | 2.037 |
Pb1—O2iv | 2.8501 | Zr1—O1xii | 2.056 |
Pb1—O2v | 2.9658 | Zr1—O2 | 2.0833 |
Pb1—O2 | 2.9658 | Zr1—O2v | 2.0833 |
Pb1—O2vi | 3.2521 | Ti1—O2x | 2.0042 |
Pb1—O2vii | 3.2521 | Ti1—O2xi | 2.0042 |
Pb1—O1v | 2.6326 | Ti1—O1v | 2.037 |
Pb1—O1viii | 2.8993 | Ti1—O1xii | 2.056 |
Pb1—O1vi | 2.8993 | Ti1—O2 | 2.0833 |
Pb1—O1ix | 3.1567 | Ti1—O2v | 2.0833 |
O1—Zr1—O2 | 91.1381 | O2—Zr1—O2x | 172.5365 |
O1—Zr1—O2x | 94.3477 | O2—Zr1—O2v | 84.9192 |
O1xiii—Zr1—O2 | 85.1670 | O2—Zr1—O2xi | 89.9094 |
O1xiii—Zr1—O2x | 89.0448 | O2x—Zr1—O2xi | 94.7092 |
Symmetry codes: (i) x, −y, z−1; (ii) x, y, z−1; (iii) x−1/2, −y+1/2, z−1; (iv) x−1/2, y−1/2, z−1; (v) x, −y, z; (vi) x−1/2, −y+1/2, z; (vii) x−1/2, y−1/2, z; (viii) x−1/2, −y−1/2, z; (ix) x−1, −y, z; (x) x+1/2, y−1/2, z; (xi) x+1/2, −y+1/2, z; (xii) x, −y, z+1; (xiii) x, y, z+1. |
PbZr0.55Ti0.45O3 | Z = 1 |
Mr = ? | ? radiation |
Tetragonal, P4mm | T = 623 K |
a = 4.07752 (2) Å | white |
c = 4.08849 (3) Å | cylinder, 12 × 20 mm |
V = 67.98 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.018 | 59 parameters |
Rwp = 0.021 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.026 | |
χ2 = 0.689 | Background function: polynomial |
? data points |
PbZr0.55Ti0.45O3 | V = 67.98 (1) Å3 |
Mr = ? | Z = 1 |
Tetragonal, P4mm | ? radiation |
a = 4.07752 (2) Å | T = 623 K |
c = 4.08849 (3) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0.5 | 0.5 | 0.507 (5) | 4.86 (6) | |
Zr1 | 0 | 0 | 0 | 1.20 (6) | 0.55 |
Ti1 | 0 | 0 | 0 | 1.20 (6) | 0.45 |
O1 | 0 | 0 | 0.501 (5) | 3.30 (8) | |
O2 | 0.5 | 0 | 0.015 (4) | 2.47 (3) |
Pb1—O2 | 2.865 | Zr1—O1x | 2.039 |
Pb1—O2i | 2.865 | Zr1—O2xi | 2.0397 |
Pb1—O2ii | 2.865 | Zr1—O2xii | 2.0397 |
Pb1—O2iii | 2.865 | Zr1—O2xiii | 2.0397 |
Pb1—O1 | 2.8834 | Zr1—O2xiv | 2.0397 |
Pb1—O1iv | 2.8834 | Zr1—O1xi | 2.049 |
Pb1—O1i | 2.8834 | Ti1—O1x | 2.039 |
Pb1—O1v | 2.8834 | Ti1—O2xi | 2.0397 |
Pb1—O2vi | 2.909 | Ti1—O2xii | 2.0397 |
Pb1—O2vii | 2.909 | Ti1—O2xiii | 2.0397 |
Pb1—O2viii | 2.909 | Ti1—O2xiv | 2.0397 |
Pb1—O2ix | 2.909 | Ti1—O1xi | 2.049 |
O1x—Zr1xi—O2xi | 91.7115 | O2xi—Zr1xi—O2xiii | 176.5769 |
O1xi—Zr1xi—O2xi | 88.2885 | O2xi—Zr1xi—O2xii | 89.9489 |
Symmetry codes: (i) x, y+1, z; (ii) y, x, z; (iii) y+1, x, z; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y, z+1; (vii) x, y+1, z+1; (viii) y, x, z+1; (ix) y+1, x, z+1; (x) −x, −y, z−1; (xi) −x, −y, z; (xii) −y, −x, z; (xiii) −x+1, −y, z; (xiv) −y, −x+1, z. |
PbZr0.55Ti0.45O3 | V = 136.13 (1) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.7823 (3) Å | T = 623 K |
b = 5.7767 (2) Å | white |
c = 4.0754 (1) Å | cylinder, 12 × 20 mm |
β = 90.03 (1)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.018 | 59 parameters |
Rwp = 0.021 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.026 | |
χ2 = 0.689 | Background function: polynomial |
? data points |
PbZr0.55Ti0.45O3 | β = 90.03 (1)° |
Mr = ? | V = 136.13 (1) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.7823 (3) Å | ? radiation |
b = 5.7767 (2) Å | T = 623 K |
c = 4.0754 (1) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Biso*/Beq | ||
U11 | U22 | U33 | U12 | U13 | U23 | |
Pb | 0.012 (2) | 0.100 (6) | 0.044 (4) | 0 | −0.002 (6) | 0 |
O1 | 0.032 (4) | 0.098 (9) | 0.000 (1) | 0 | 0.007 (4) | 0 |
O2 | 0.027 (3) | 0.042 (3) | 0.028 (3) | 0.075 (5) | −0.006 (9) | −0.01 (2) |
Pb1—O2i | 2.745 | Zr1—O2x | 2.082 |
Pb1—O2ii | 2.745 | Zr1—O2xi | 2.082 |
Pb1—O2iii | 3.069 | Zr1—O1v | 2.052 |
Pb1—O2iv | 3.069 | Zr1—O1xii | 2.024 |
Pb1—O2v | 2.717 | Zr1—O2 | 2.009 |
Pb1—O2 | 2.717 | Zr1—O2v | 2.009 |
Pb1—O2vi | 3.045 | Ti1—O2x | 2.082 |
Pb1—O2vii | 3.045 | Ti1—O2xi | 2.082 |
Pb1—O1v | 2.6126 | Ti1—O1v | 2.052 |
Pb1—O1viii | 2.9022 | Ti1—O1xii | 2.024 |
Pb1—O1vi | 2.9022 | Ti1—O2 | 2.009 |
Pb1—O1ix | 3.1704 | Ti1—O2v | 2.009 |
O1—Zr1—O2 | 87.2392 | O2—Zr1—O2x | 174.6926 |
O1—Zr1—O2x | 88.2823 | O2—Zr1—O2v | 90.0201 |
O1xiii—Zr1—O2 | 91.7231 | O2—Zr1—O2xi | 90.0218 |
O1xiii—Zr1—O2x | 92.7045 | O2x—Zr1—O2xi | 92.6921 |
Symmetry codes: (i) x, −y, z−1; (ii) x, y, z−1; (iii) x−1/2, −y+1/2, z−1; (iv) x−1/2, y−1/2, z−1; (v) x, −y, z; (vi) x−1/2, −y+1/2, z; (vii) x−1/2, y−1/2, z; (viii) x−1/2, −y−1/2, z; (ix) x−1, −y, z; (x) x+1/2, y−1/2, z; (xi) x+1/2, −y+1/2, z; (xii) x, −y, z+1; (xiii) x, y, z+1. |
PbZr0.52Ti0.48O3 | V = 134.57 (1) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.7131 (1) Å | T = 13 K |
b = 5.6992 (1) Å | white |
c = 4.13303 (9) Å | cylinder, 12 × 20 mm |
β = 90.508 (1)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.028 | 80 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 |
PbZr0.52Ti0.48O3 | β = 90.508 (1)° |
Mr = ? | V = 134.57 (1) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.7131 (1) Å | ? radiation |
b = 5.6992 (1) Å | T = 13 K |
c = 4.13303 (9) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0 | 1.02 (3) | |
Zr1 | 0.4686 (8) | 0 | 0.569 (1) | 0.16 (4) | 0.52 |
Ti1 | 0.4686 (8) | 0 | 0.569 (1) | 0.16 (4) | 0.48 |
O1 | 0.4612 (5) | 0 | 0.0874 (6) | 0.71 (3) | |
O2 | 0.2192 (4) | 0.2465 (3) | 0.6090 (5) | 1.09 (3) |
Pb1—O1i | 2.6565 | Zr1—O1i | 1.9884 |
Pb1—O1ii | 2.8812 | Zr1—O1x | 2.1455 |
Pb1—O1iii | 2.8812 | Zr1—O2xi | 2.0397 |
Pb1—O1iv | 3.1025 | Zr1—O2xii | 2.0397 |
Pb1—O2v | 2.4876 | Zr1—O2 | 2.0091 |
Pb1—O2vi | 2.4876 | Zr1—O2i | 2.0091 |
Pb1—O2vii | 2.6882 | Ti1—O1i | 1.9884 |
Pb1—O2viii | 2.6882 | Ti1—O1x | 2.1455 |
Pb1—O2i | 3.1339 | Ti1—O2xi | 2.0397 |
Pb1—O2 | 3.1339 | Ti1—O2xii | 2.0397 |
Pb1—O2iii | 3.3270 | Ti1—O2 | 2.0091 |
Pb1—O2ix | 3.3270 | Ti1—O2i | 2.0091 |
O1—Zr1—O2 | 94.2820 | O2—Zr1—O2xi | 170.4793 |
O1—Zr1—O2xi | 95.2044 | O2—Zr1—O2i | 88.7360 |
O1xiii—Zr1—O2 | 84.0578 | O2—Zr1—O2xii | 89.7519 |
O1xiii—Zr1—O2xi | 86.4366 | O2xi—Zr1—O2xii | 90.1910 |
Symmetry codes: (i) x, −y, z; (ii) x−1/2, −y−1/2, z; (iii) x−1/2, −y+1/2, z; (iv) x−1, −y, z; (v) x, −y, z−1; (vi) x, y, z−1; (vii) x−1/2, −y+1/2, z−1; (viii) x−1/2, y−1/2, z−1; (ix) x−1/2, y−1/2, z; (x) x, −y, z+1; (xi) x+1/2, y−1/2, z; (xii) x+1/2, −y+1/2, z; (xiii) x, y, z+1. |
PbZr0.52Ti0.48O3 | Z = 1 |
Mr = ? | ? radiation |
Trigonal, R3c | T = 13 K |
a = 5.73803 (9) Å | white |
c = 14.2026 (5) Å | cylinder, 12 × 20 mm |
V = 404.97 (2) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.028 | 80 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 |
PbZr0.52Ti0.48O3 | V = 404.97 (2) Å3 |
Mr = ? | Z = 1 |
Trigonal, R3c | ? radiation |
a = 5.73803 (9) Å | T = 13 K |
c = 14.2026 (5) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0.2847 (2) | 0.79 (3) | |
Zr1 | 0 | 0 | 0.0085 (5) | 0.63 (8) | 0.52 |
Ti1 | 0 | 0 | 0.0085 (5) | 0.63 (8) | 0.48 |
O1 | 0.1470 (3) | 0.3417 (4) | 0.08333 | 0.91 (3) |
Pb1—O1i | 2.4780 | Zr1—O1xi | 2.0076 |
Pb1—O1ii | 2.4780 | Zr1—O1x | 2.0076 |
Pb1—O1iii | 2.4780 | Zr1—O1 | 2.0076 |
Pb1—O1iv | 2.7764 | Zr1—O1xii | 2.0806 |
Pb1—O1v | 2.7764 | Zr1—O1xiii | 2.0806 |
Pb1—O1vi | 2.7764 | Zr1—O1xiv | 2.0806 |
Pb1—O1vii | 3.0464 | Ti1—O1xi | 2.0076 |
Pb1—O1viii | 3.0464 | Ti1—O1x | 2.0076 |
Pb1—O1ix | 3.0464 | Ti1—O1 | 2.0076 |
Pb1—O1 | 3.3287 | Ti1—O1xii | 2.0806 |
Pb1—O1x | 3.3287 | Ti1—O1xiii | 2.0806 |
Pb1—O1xi | 3.3287 | Ti1—O1xiv | 2.0806 |
O1—Zr1—O1xi | 94.5791 | O1—Zr1—O1xiii | 90.2265 |
O1—Zr1—O1xiv | 172.6931 | O1—Zr1—O1xii | 92.0359 |
Symmetry codes: (i) x−1/3, y−2/3, z+1/3; (ii) −x+y−1/3, −x+1/3, z+1/3; (iii) −y+2/3, x−y+1/3, z+1/3; (iv) −x+y−2/3, y−1/3, z+1/6; (v) −y+1/3, −x−1/3, z+1/6; (vi) x+1/3, x−y+2/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) −x+y+1/3, y−1/3, z+1/6; (ix) x−2/3, x−y−1/3, z+1/6; (x) −x+y, −x, z; (xi) −y, x−y, z; (xii) −y+2/3, −x+1/3, z−1/6; (xiii) x−1/3, x−y+1/3, z−1/6; (xiv) −x+y−1/3, y−2/3, z−1/6. |
PbZr0.52Ti0.48O3 | Z = 1 |
Mr = ? | ? radiation |
Tetragonal, P4mm | T = 13 K |
a = 4.0438 (5) Å | white |
c = 4.1472 (4) Å | cylinder, 12 × 20 mm |
V = 67.82 (2) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.028 | 80 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 |
PbZr0.52Ti0.48O3 | V = 67.82 (2) Å3 |
Mr = ? | Z = 1 |
Tetragonal, P4mm | ? radiation |
a = 4.0438 (5) Å | T = 13 K |
c = 4.1472 (4) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Biso*/Beq | ||
U11 | U22 | U33 | U12 | U13 | U23 | |
Pb1 | 0.021 (2) | 0.021 (2) | 0.000 (1) | 0 | 0 | 0 |
Zr1 | 0 | 0 | 0 | 0 | 0 | 0 |
Ti1 | 0 | 0 | 0 | 0 | 0 | 0 |
O1 | 0.036 (4) | 0.036 (4) | 0.010 (2) | 0 | 0 | 0 |
O2 | 0.001 (2) | 0.075 (5) | 0.006 (1) | 0 | 0 | 0 |
Pb1—O2 | 2.5041 | Zr1—O1x | 1.7737 |
Pb1—O2i | 2.5041 | Zr1—O2xi | 2.0624 |
Pb1—O2ii | 2.5041 | Zr1—O2xii | 2.0624 |
Pb1—O2iii | 2.5041 | Zr1—O2xiii | 2.0624 |
Pb1—O1 | 2.9011 | Zr1—O2xiv | 2.0624 |
Pb1—O1iv | 2.9011 | Zr1—O1xi | 2.3734 |
Pb1—O1i | 2.9011 | Ti1—O1x | 1.7737 |
Pb1—O1v | 2.9011 | Ti1—O2xi | 2.0624 |
Pb1—O2vi | 3.3491 | Ti1—O2xii | 2.0624 |
Pb1—O2vii | 3.3491 | Ti1—O2xiii | 2.0624 |
Pb1—O2viii | 3.3491 | Ti1—O2xiv | 2.0624 |
Pb1—O2ix | 3.3491 | Ti1—O1xi | 2.3734 |
O1x—Zr1xi—O2xi | 101.3656 | O2xi—Zr1xi—O2xiii | 157.2687 |
O1xi—Zr1xi—O2xi | 78.6344 | O2xi—Zr1xi—O2xii | 87.7743 |
Symmetry codes: (i) x, y+1, z; (ii) y, x, z; (iii) y+1, x, z; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y, z+1; (vii) x, y+1, z+1; (viii) y, x, z+1; (ix) y+1, x, z+1; (x) −x, −y, z−1; (xi) −x, −y, z; (xii) −y, −x, z; (xiii) −x+1, −y, z; (xiv) −y, −x+1, z. |
PbZr0.52Ti0.48O3 | V = 135.16 (1) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.7305 (1) Å | T = 300 K |
b = 5.7133 (2) Å | white |
c = 4.1283 (2) Å | cylinder, 12 × 20 mm |
β = 90.357 (2)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.029 | 86 parameters |
Rwp = 0.035 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.031 | |
χ2 = 1.277 | Background function: polynomial |
? data points |
PbZr0.52Ti0.48O3 | β = 90.357 (2)° |
Mr = ? | V = 135.16 (1) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.7305 (1) Å | ? radiation |
b = 5.7133 (2) Å | T = 300 K |
c = 4.1283 (2) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0 | 2.31 (5) | |
Zr1 | 0.4763 (8) | 0 | 0.5476 (9) | −0.12 (5) | 0.52 |
Ti1 | 0.4763 (8) | 0 | 0.5476 (9) | −0.12 (5) | 0.48 |
O1 | 0.4694 (5) | 0 | 0.0810 (7) | 1.47 (5) | |
O2 | 0.2223 (4) | 0.2466 (4) | 0.5977 (6) | 1.40 (3) |
Pb1—O1i | 2.7087 | Zr1—O1i | 1.9264 |
Pb1—O1ii | 2.8816 | Zr1—O1x | 2.2027 |
Pb1—O1iii | 2.8816 | Zr1—O2xi | 2.0301 |
Pb1—O1iv | 3.0608 | Zr1—O2xii | 2.0301 |
Pb1—O2v | 2.5283 | Zr1—O2 | 2.0375 |
Pb1—O2vi | 2.5283 | Zr1—O2i | 2.0375 |
Pb1—O2vii | 2.7116 | Ti1—O1i | 1.9264 |
Pb1—O2viii | 2.7116 | Ti1—O1x | 2.2027 |
Pb1—O2i | 3.1078 | Ti1—O2xi | 2.0301 |
Pb1—O2 | 3.1078 | Ti1—O2xii | 2.0301 |
Pb1—O2iii | 3.2812 | Ti1—O2 | 2.0375 |
Pb1—O2ix | 3.2812 | Ti1—O2i | 2.0375 |
O1—Zr1—O2 | 95.2463 | O2—Zr1—O2xi | 168.1782 |
O1—Zr1—O2xi | 96.4275 | O2—Zr1—O2i | 87.5082 |
O1xiii—Zr1—O2 | 83.1695 | O2—Zr1—O2xii | 89.5730 |
O1xiii—Zr1—O2xi | 85.1103 | O2xi—Zr1—O2xii | 90.9673 |
Symmetry codes: (i) x, −y, z; (ii) x−1/2, −y−1/2, z; (iii) x−1/2, −y+1/2, z; (iv) x−1, −y, z; (v) x, −y, z−1; (vi) x, y, z−1; (vii) x−1/2, −y+1/2, z−1; (viii) x−1/2, y−1/2, z−1; (ix) x−1/2, y−1/2, z; (x) x, −y, z+1; (xi) x+1/2, y−1/2, z; (xii) x+1/2, −y+1/2, z; (xiii) x, y, z+1. |
PbZr0.52Ti0.48O3 | Z = 1 |
Mr = ? | ? radiation |
Trigonal, R3c | T = 300 K |
a = 5.75135 (8) Å | white |
c = 14.2038 (5) Å | cylinder, 12 × 20 mm |
V = 406.89 (2) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.029 | 86 parameters |
Rwp = 0.035 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.031 | |
χ2 = 1.277 | Background function: polynomial |
? data points |
PbZr0.52Ti0.48O3 | V = 406.89 (2) Å3 |
Mr = ? | Z = 1 |
Trigonal, R3c | ? radiation |
a = 5.75135 (8) Å | T = 300 K |
c = 14.2038 (5) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0.2807 (2) | 1.32 (3) | |
Zr1 | 0 | 0 | 0.0047 (4) | 0.18 (6) | 0.52 |
Ti1 | 0 | 0 | 0.0047 (4) | 0.18 (6) | 0.48 |
O1 | 0.1698 (2) | 0.3395 (4) | 0.08333 | 1.90 (4) |
Pb1—O1i | 2.5266 | Zr1—O1xi | 2.0262 |
Pb1—O1ii | 2.5266 | Zr1—O1x | 2.0262 |
Pb1—O1iii | 2.5266 | Zr1—O1 | 2.0262 |
Pb1—O1iv | 2.9088 | Zr1—O1xii | 2.0543 |
Pb1—O1v | 2.9088 | Zr1—O1xiii | 2.0543 |
Pb1—O1vi | 2.9088 | Zr1—O1xiv | 2.0543 |
Pb1—O1vii | 2.9088 | Ti1—O1xi | 2.0262 |
Pb1—O1viii | 2.9088 | Ti1—O1x | 2.0262 |
Pb1—O1ix | 2.9088 | Ti1—O1 | 2.0262 |
Pb1—O1 | 3.2742 | Ti1—O1xii | 2.0543 |
Pb1—O1x | 3.2742 | Ti1—O1xiii | 2.0543 |
Pb1—O1xi | 3.2742 | Ti1—O1xiv | 2.0543 |
O1—Zr1—O1xi | 92.5580 | O1—Zr1—O1xiii | 90.3350 |
O1—Zr1—O1xiv | 175.8704 | O1—Zr1—O1xii | 90.2559 |
Symmetry codes: (i) x−1/3, y−2/3, z+1/3; (ii) −x+y−1/3, −x+1/3, z+1/3; (iii) −y+2/3, x−y+1/3, z+1/3; (iv) −x+y−2/3, y−1/3, z+1/6; (v) −y+1/3, −x−1/3, z+1/6; (vi) x+1/3, x−y+2/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) −x+y+1/3, y−1/3, z+1/6; (ix) x−2/3, x−y−1/3, z+1/6; (x) −x+y, −x, z; (xi) −y, x−y, z; (xii) −y+2/3, −x+1/3, z−1/6; (xiii) x−1/3, x−y+1/3, z−1/6; (xiv) −x+y−1/3, y−2/3, z−1/6. |
PbZr0.52Ti0.48O3 | Z = 1 |
Mr = ? | ? radiation |
Tetragonal, P4mm | T = 300 K |
a = 4.03666 (3) Å | white |
c = 4.14543 (6) Å | cylinder, 12 × 20 mm |
V = 67.55 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.029 | 86 parameters |
Rwp = 0.035 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.031 | |
χ2 = 1.277 | Background function: polynomial |
? data points |
PbZr0.52Ti0.48O3 | V = 67.55 (1) Å3 |
Mr = ? | Z = 1 |
Tetragonal, P4mm | ? radiation |
a = 4.03666 (3) Å | T = 300 K |
c = 4.14543 (6) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0.5 | 0.5 | 0.433 (1) | 1.34 (3) | |
Zr1 | 0 | 0 | 0 | 1.04 (9) | 0.52 |
Ti1 | 0 | 0 | 0 | 1.04 (9) | 0.48 |
O1 | 0 | 0 | 0.530 (1) | 0.98 (4) | |
O2 | 0.5 | 0 | 0.049 (1) | 1.19 (3) |
Pb1—O2 | 2.5723 | Zr1—O1x | 1.9485 |
Pb1—O2i | 2.5723 | Zr1—O2xi | 2.0284 |
Pb1—O2ii | 2.5723 | Zr1—O2xii | 2.0284 |
Pb1—O2iii | 2.5723 | Zr1—O2xiii | 2.0284 |
Pb1—O1 | 2.8824 | Zr1—O2xiv | 2.0284 |
Pb1—O1iv | 2.8824 | Zr1—O1xi | 2.1969 |
Pb1—O1i | 2.8824 | Ti1—O1x | 1.9485 |
Pb1—O1v | 2.8824 | Ti1—O2xi | 2.0284 |
Pb1—O2vi | 3.2526 | Ti1—O2xii | 2.0284 |
Pb1—O2vii | 3.2526 | Ti1—O2xiii | 2.0284 |
Pb1—O2viii | 3.2526 | Ti1—O2xiv | 2.0284 |
Pb1—O2ix | 3.2526 | Ti1—O1xi | 2.1969 |
O1x—Zr1xi—O2xi | 95.7033 | O2xi—Zr1xi—O2xiii | 168.5993 |
O1xi—Zr1xi—O2xi | 84.2997 | O2xi—Zr1xi—O2xii | 89.4347 |
Symmetry codes: (i) x, y+1, z; (ii) y, x, z; (iii) y+1, x, z; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y, z+1; (vii) x, y+1, z+1; (viii) y, x, z+1; (ix) y+1, x, z+1; (x) −x, −y, z−1; (xi) −x, −y, z; (xii) −y, −x, z; (xiii) −x+1, −y, z; (xiv) −y, −x+1, z. |
PbZr0.52Ti0.48O3 | Z = 1 |
Mr = ? | ? radiation |
Tetragonal, P4mm | T = 473 K |
a = 4.05202 (1) Å | white |
c = 4.12027 (3) Å | cylinder, 12 × 20 mm |
V = 67.65 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.022 | 64 parameters |
Rwp = 0.025 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.027 | |
χ2 = 0.865 | Background function: polynomial |
? data points |
PbZr0.52Ti0.48O3 | V = 67.65 (1) Å3 |
Mr = ? | Z = 1 |
Tetragonal, P4mm | ? radiation |
a = 4.05202 (1) Å | T = 473 K |
c = 4.12027 (3) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0.5 | 0.5 | 0.4520 (6) | 2.76 (4) | |
Zr1 | 0 | 0 | 0 | 0.50 (4) | 0.52 |
Ti1 | 0 | 0 | 0 | 0.50 (4) | 0.48 |
O1 | 0 | 0 | 0.5292 (7) | 1.57 (3) | |
O2 | 0.5 | 0 | 0.0435 (7) | 1.85 (3) |
Pb1—O2 | 2.6339 | Zr1—O1x | 1.9398 |
Pb1—O2i | 2.6339 | Zr1—O2xi | 2.0339 |
Pb1—O2ii | 2.6339 | Zr1—O2xii | 2.0339 |
Pb1—O2iii | 2.6339 | Zr1—O2xiii | 2.0339 |
Pb1—O1 | 2.8828 | Zr1—O2xiv | 2.0339 |
Pb1—O1iv | 2.8828 | Zr1—O1xi | 2.1804 |
Pb1—O1i | 2.8828 | Ti1—O1x | 1.9398 |
Pb1—O1v | 2.8828 | Ti1—O2xi | 2.0339 |
Pb1—O2vi | 3.1693 | Ti1—O2xii | 2.0339 |
Pb1—O2vii | 3.1693 | Ti1—O2xiii | 2.0339 |
Pb1—O2viii | 3.1693 | Ti1—O2xiv | 2.0339 |
Pb1—O2ix | 3.1693 | Ti1—O1xi | 2.1804 |
O1x—Zr1xi—O2xi | 95.0509 | O2xi—Zr1xi—O2xiii | 169.8982 |
O1xi—Zr1xi—O2xi | 84.9491 | O2xi—Zr1xi—O2xii | 89.5559 |
Symmetry codes: (i) x, y+1, z; (ii) y, x, z; (iii) y+1, x, z; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y, z+1; (vii) x, y+1, z+1; (viii) y, x, z+1; (ix) y+1, x, z+1; (x) −x, −y, z−1; (xi) −x, −y, z; (xii) −y, −x, z; (xiii) −x+1, −y, z; (xiv) −y, −x+1, z. |
PbZr0.52Ti0.48O3 | V = 135.62 (1) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.7587 (3) Å | T = 473 K |
b = 5.7405 (4) Å | white |
c = 4.1026 (2) Å | cylinder, 12 × 20 mm |
β = 90.240 (5)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.022 | 64 parameters |
Rwp = 0.025 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.027 | |
χ2 = 0.865 | Background function: polynomial |
? data points |
PbZr0.52Ti0.48O3 | β = 90.240 (5)° |
Mr = ? | V = 135.62 (1) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.7587 (3) Å | ? radiation |
b = 5.7405 (4) Å | T = 473 K |
c = 4.1026 (2) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0 | 2.31 (6) | |
Zr1 | 0.445 (1) | 0 | 0.543 (2) | 0.11 (9) | 0.52 |
Ti1 | 0.445 (1) | 0 | 0.543 (2) | 0.11 (9) | 0.48 |
O1 | 0.463 (2) | 0 | 0.050 (1) | 2.8 (2) | |
O2 | 0.211 (1) | 0.2470 (8) | 0.566 (1) | 2.50 (9) |
Pb1—O1i | 2.6754 | Zr1—O1i | 2.0265 |
Pb1—O1ii | 2.8853 | Zr1—O1x | 2.0817 |
Pb1—O1iii | 2.8853 | Zr1—O2xi | 2.1141 |
Pb1—O1iv | 3.0979 | Zr1—O2xii | 2.1141 |
Pb1—O2v | 2.5832 | Zr1—O2 | 1.9573 |
Pb1—O2vi | 2.5832 | Zr1—O2i | 1.9573 |
Pb1—O2vii | 2.8329 | Ti1—O1i | 2.0265 |
Pb1—O2viii | 2.8329 | Ti1—O1x | 2.0817 |
Pb1—O2i | 2.9758 | Ti1—O2xi | 2.1141 |
Pb1—O2 | 2.9758 | Ti1—O2xii | 2.1141 |
Pb1—O2iii | 3.2105 | Ti1—O2 | 1.9573 |
Pb1—O2ix | 3.2105 | Ti1—O2i | 1.9573 |
O1—Zr1—O2 | 95.0456 | O2—Zr1—O2xi | 173.8528 |
O1—Zr1—O2xi | 90.1705 | O2—Zr1—O2i | 92.8318 |
O1xiii—Zr1—O2 | 89.1136 | O2—Zr1—O2xii | 89.9407 |
O1xiii—Zr1—O2xi | 85.4423 | O2xi—Zr1—O2xii | 86.7873 |
Symmetry codes: (i) x, −y, z; (ii) x−1/2, −y−1/2, z; (iii) x−1/2, −y+1/2, z; (iv) x−1, −y, z; (v) x, −y, z−1; (vi) x, y, z−1; (vii) x−1/2, −y+1/2, z−1; (viii) x−1/2, y−1/2, z−1; (ix) x−1/2, y−1/2, z; (x) x, −y, z+1; (xi) x+1/2, y−1/2, z; (xii) x+1/2, −y+1/2, z; (xiii) x, y, z+1. |
PbZr0.52Ti0.48O3 | Z = 1 |
Mr = ? | ? radiation |
Tetragonal, P4mm | T = 623 K |
a = 4.06964 (2) Å | white |
c = 4.08729 (2) Å | cylinder, 12 × 20 mm |
V = 67.69 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.020 | 59 parameters |
Rwp = 0.023 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.027 | |
χ2 = 0.706 | Background function: polynomial |
? data points |
PbZr0.52Ti0.48O3 | V = 67.69 (1) Å3 |
Mr = ? | Z = 1 |
Tetragonal, P4mm | ? radiation |
a = 4.06964 (2) Å | T = 623 K |
c = 4.08729 (2) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0.5 | 0.5 | 0.474 (1) | 4.83 (4) | |
Zr1 | 0 | 0 | 0 | 0.55 (3) | 0.52 |
Ti1 | 0 | 0 | 0 | 0.55 (3) | 0.48 |
O1 | 0 | 0 | 0.510 (1) | 2.68 (4) | |
O2 | 0.5 | 0 | 0.022 (1) | 2.77 (3) |
Pb1—O2 | 2.7473 | Zr1—O1x | 2.0040 |
Pb1—O2i | 2.7473 | Zr1—O2xi | 2.0368 |
Pb1—O2ii | 2.7473 | Zr1—O2xii | 2.0368 |
Pb1—O2iii | 2.7473 | Zr1—O2xiii | 2.0368 |
Pb1—O1 | 2.8815 | Zr1—O2xiv | 2.0368 |
Pb1—O1iv | 2.8815 | Zr1—O1xi | 2.0833 |
Pb1—O1i | 2.8815 | Ti1—O1x | 2.0040 |
Pb1—O1v | 2.8815 | Ti1—O2xi | 2.0368 |
Pb1—O2vi | 3.0273 | Ti1—O2xii | 2.0368 |
Pb1—O2vii | 3.0273 | Ti1—O2xiii | 2.0368 |
Pb1—O2viii | 3.0273 | Ti1—O2xiv | 2.0368 |
Pb1—O2ix | 3.0273 | Ti1—O1xi | 2.0833 |
O1x—Zr1xi—O2xi | 92.5303 | O2xi—Zr1xi—O2xiii | 174.9395 |
O1xi—Zr1xi—O2xi | 87.4697 | O2xi—Zr1xi—O2xii | 89.8883 |
Symmetry codes: (i) x, y+1, z; (ii) y, x, z; (iii) y+1, x, z; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y, z+1; (vii) x, y+1, z+1; (viii) y, x, z+1; (ix) y+1, x, z+1; (x) −x, −y, z−1; (xi) −x, −y, z; (xii) −y, −x, z; (xiii) −x+1, −y, z; (xiv) −y, −x+1, z. |
PbZr0.52Ti0.48O3 | V = 135.82 (1) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.7691 (3) Å | T = 623 K |
b = 5.7429 (3) Å | white |
c = 4.0995 (3) Å | cylinder, 12 × 20 mm |
β = 89.98 (1)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.020 | 59 parameters |
Rwp = 0.023 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.027 | |
χ2 = 0.706 | Background function: polynomial |
? data points |
PbZr0.52Ti0.48O3 | β = 89.98 (1)° |
Mr = ? | V = 135.82 (1) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.7691 (3) Å | ? radiation |
b = 5.7429 (3) Å | T = 623 K |
c = 4.0995 (3) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Biso*/Beq | ||
U11 | U22 | U33 | U12 | U13 | U23 | |
Pb1 | 0.09 (1) | 0.047 (6) | 0.100 (8) | 0 | −0.047 (7) | 0 |
O1 | 0.015 (4) | 0.037 (6) | 0.005 (2) | 0 | 0.009 (3) | 0 |
O2 | 0.012 (2) | 0.022 (3) | 0.16 (1) | 0.003 (4) | 0.020 (5) | 0.047 (4) |
Pb1—O1i | 2.671 | Zr1—O1i | 1.288 |
Pb1—O1ii | 2.893 | Zr1—O1x | 2.960 |
Pb1—O1iii | 2.893 | Zr1—O2xi | 1.964 |
Pb1—O1iv | 3.120 | Zr1—O2xii | 1.964 |
Pb1—O2v | 2.841 | Zr1—O2 | 2.319 |
Pb1—O2vi | 2.841 | Zr1—O2i | 2.319 |
Pb1—O2vii | 2.918 | Ti1—O1i | 1.288 |
Pb1—O2viii | 2.918 | Ti1—O1x | 2.960 |
Pb1—O2i | 2.860 | Ti1—O2xi | 1.964 |
Pb1—O2 | 2.860 | Ti1—O2xii | 1.964 |
Pb1—O2iii | 2.936 | Ti1—O2 | 2.319 |
Pb1—O2ix | 2.936 | Ti1—O2i | 2.319 |
O1—Zr1—O2 | 86.8797 | O2—Zr1—O2xi | 143.5683 |
O1—Zr1—O2xi | 120.9978 | O2—Zr1—O2i | 73.5706 |
O1xiii—Zr1—O2 | 67.0049 | O2—Zr1—O2xii | 84.2892 |
O1xiii—Zr1—O2xi | 77.8928 | O2xi—Zr1—O2xii | 98.0298 |
Symmetry codes: (i) x, −y, z; (ii) x−1/2, −y−1/2, z; (iii) x−1/2, −y+1/2, z; (iv) x−1, −y, z; (v) x, −y, z−1; (vi) x, y, z−1; (vii) x−1/2, −y+1/2, z−1; (viii) x−1/2, y−1/2, z−1; (ix) x−1/2, y−1/2, z; (x) x, −y, z+1; (xi) x+1/2, y−1/2, z; (xii) x+1/2, −y+1/2, z; (xiii) x, y, z+1. |
PbZr0.5Ti0.5O3 | Z = 1 |
Mr = ? | ? radiation |
Trigonal, R3c | T = 10 K |
a = 5.7420 (2) Å | white |
c = 14.1959 (9) Å | cylinder, 12 × 20 mm |
V = 405.34 (4) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.030 | 75 parameters |
Rwp = 0.036 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.030 | |
χ2 = 1.440 | Background function: polynomial |
? data points |
PbZr0.5Ti0.5O3 | V = 405.34 (4) Å3 |
Mr = ? | Z = 1 |
Trigonal, R3c | ? radiation |
a = 5.7420 (2) Å | T = 10 K |
c = 14.1959 (9) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0.2841 (3) | 1.18 (5) | |
Zr1 | 0 | 0 | 0.0008 (6) | −0.39 (7) | 0.5 |
Ti1 | 0 | 0 | 0.0008 (6) | −0.39 (7) | 0.5 |
O1 | 0.1485 (4) | 0.3430 (5) | 0.08333 | 1.10 (5) |
Pb1—O1i | 2.4802 | Zr1—O1xi | 2.0733 |
Pb1—O1ii | 2.4802 | Zr1—O1x | 2.0733 |
Pb1—O1iii | 2.4802 | Zr1—O1 | 2.0733 |
Pb1—O1iv | 2.7814 | Zr1—O1xii | 2.0088 |
Pb1—O1v | 2.7814 | Zr1—O1xiii | 2.0088 |
Pb1—O1vi | 2.7814 | Zr1—O1xiv | 2.0088 |
Pb1—O1vii | 3.0425 | Ti1—O1xi | 2.0733 |
Pb1—O1viii | 3.0425 | Ti1—O1x | 2.0733 |
Pb1—O1ix | 3.0425 | Ti1—O1 | 2.0733 |
Pb1—O1 | 3.3237 | Ti1—O1xii | 2.0088 |
Pb1—O1x | 3.3237 | Ti1—O1xiii | 2.0088 |
Pb1—O1xi | 3.3237 | Ti1—O1xiv | 2.0088 |
O1—Zr1—O1xi | 91.2311 | O1—Zr1—O1xiii | 90.4007 |
O1—Zr1—O1xiv | 177.9509 | O1—Zr1—O1xii | 90.1034 |
Symmetry codes: (i) x−1/3, y−2/3, z+1/3; (ii) −x+y−1/3, −x+1/3, z+1/3; (iii) −y+2/3, x−y+1/3, z+1/3; (iv) −x+y−2/3, y−1/3, z+1/6; (v) −y+1/3, −x−1/3, z+1/6; (vi) x+1/3, x−y+2/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) −x+y+1/3, y−1/3, z+1/6; (ix) x−2/3, x−y−1/3, z+1/6; (x) −x+y, −x, z; (xi) −y, x−y, z; (xii) −y+2/3, −x+1/3, z−1/6; (xiii) x−1/3, x−y+1/3, z−1/6; (xiv) −x+y−1/3, y−2/3, z−1/6. |
PbZr0.5Ti0.5O3 | Z = 1 |
Mr = ? | ? radiation |
Tetragonal, P4mm | T = 10 K |
a = 4.01757 (8) Å | white |
c = 4.1648 (1) Å | cylinder, 12 × 20 mm |
V = 67.22 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.030 | 75 parameters |
Rwp = 0.036 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.030 | |
χ2 = 1.440 | Background function: polynomial |
? data points |
PbZr0.5Ti0.5O3 | V = 67.22 (1) Å3 |
Mr = ? | Z = 1 |
Tetragonal, P4mm | ? radiation |
a = 4.01757 (8) Å | T = 10 K |
c = 4.1648 (1) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0.5 | 0.5 | 0.441 (2) | 1.43 (7) | |
Zr1 | 0 | 0 | 0 | 0.8 (2) | 0.5 |
Ti1 | 0 | 0 | 0 | 0.8 (2) | 0.5 |
O1 | 0 | 0 | 0.542 (2) | 1.28 (9) | |
O2 | 0.5 | 0 | 0.069 (2) | 1.09 (6) |
Pb1—O2 | 2.5379 | Zr1—O1x | 1.909 |
Pb1—O2i | 2.5379 | Zr1—O2xi | 2.0292 |
Pb1—O2ii | 2.5379 | Zr1—O2xii | 2.0292 |
Pb1—O2iii | 2.5379 | Zr1—O2xiii | 2.0292 |
Pb1—O1 | 2.8714 | Zr1—O2xiv | 2.0292 |
Pb1—O1iv | 2.8714 | Zr1—O1xi | 2.256 |
Pb1—O1i | 2.8714 | Ti1—O1x | 1.909 |
Pb1—O1v | 2.8714 | Ti1—O2xi | 2.0292 |
Pb1—O2vi | 3.2966 | Ti1—O2xii | 2.0292 |
Pb1—O2vii | 3.2966 | Ti1—O2xiii | 2.0292 |
Pb1—O2viii | 3.2966 | Ti1—O2xiv | 2.0292 |
Pb1—O2ix | 3.2966 | Ti1—O1xi | 2.256 |
O1x—Zr1xi—O2xi | 98.1297 | O2xi—Zr1xi—O2xiii | 163.7407 |
O1xi—Zr1xi—O2xi | 81.8704 | O2xi—Zr1xi—O2xii | 88.8541 |
Symmetry codes: (i) x, y+1, z; (ii) y, x, z; (iii) y+1, x, z; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y, z+1; (vii) x, y+1, z+1; (viii) y, x, z+1; (ix) y+1, x, z+1; (x) −x, −y, z−1; (xi) −x, −y, z; (xii) −y, −x, z; (xiii) −x+1, −y, z; (xiv) −y, −x+1, z. |
PbZr0.5Ti0.5O3 | V = 134.53 (1) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.6969 (1) Å | T = 10 K |
b = 5.6880 (2) Å | white |
c = 4.1518 (1) Å | cylinder, 12 × 20 mm |
β = 90.420 (2)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.030 | 75 parameters |
Rwp = 0.036 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.030 | |
χ2 = 1.440 | Background function: polynomial |
? data points |
PbZr0.5Ti0.5O3 | β = 90.420 (2)° |
Mr = ? | V = 134.53 (1) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.6969 (1) Å | ? radiation |
b = 5.6880 (2) Å | T = 10 K |
c = 4.1518 (1) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0 | 0.75 (2) | |
Zr1 | 0.4740 (5) | 0 | 0.5617 (7) | −0.19 (4) | 0.5 |
Ti1 | 0.4740 (5) | 0 | 0.5617 (7) | −0.19 (4) | 0.5 |
O1 | 0.4686 (3) | 0 | 0.1006 (4) | 0.75 (3) | |
O2 | 0.2224 (3) | 0.2463 (2) | 0.6205 (4) | 0.84 (2) |
Pb1—O2i | 2.4660 | Zr1—O2x | 2.0205 |
Pb1—O2ii | 2.4660 | Zr1—O2xi | 2.0205 |
Pb1—O2iii | 2.6512 | Zr1—O1v | 1.9144 |
Pb1—O2iv | 2.6512 | Zr1—O1xii | 2.2378 |
Pb1—O2v | 3.1870 | Zr1—O2 | 2.0343 |
Pb1—O2 | 3.1870 | Zr1—O2v | 2.0343 |
Pb1—O2vi | 3.3583 | Ti1—O2x | 2.0205 |
Pb1—O2vii | 3.3583 | Ti1—O2xi | 2.0205 |
Pb1—O1v | 2.6991 | Ti1—O1v | 1.9144 |
Pb1—O1viii | 2.8803 | Ti1—O1xii | 2.2378 |
Pb1—O1vi | 2.8803 | Ti1—O2 | 2.0343 |
Pb1—O1ix | 3.0589 | Ti1—O2v | 2.0343 |
O1—Zr1—O2 | 96.5723 | O2—Zr1—O2x | 166.1214 |
O1—Zr1—O2x | 97.2390 | O2—Zr1—O2v | 87.8089 |
O1xiii—Zr1—O2 | 82.2014 | O2—Zr1—O2xi | 89.2632 |
O1xiii—Zr1—O2x | 83.9614 | O2x—Zr1—O2xi | 90.3472 |
Symmetry codes: (i) x, −y, z−1; (ii) x, y, z−1; (iii) x−1/2, −y+1/2, z−1; (iv) x−1/2, y−1/2, z−1; (v) x, −y, z; (vi) x−1/2, −y+1/2, z; (vii) x−1/2, y−1/2, z; (viii) x−1/2, −y−1/2, z; (ix) x−1, −y, z; (x) x+1/2, y−1/2, z; (xi) x+1/2, −y+1/2, z; (xii) x, −y, z+1; (xiii) x, y, z+1. |
PbZr0.5Ti0.5O3 | Z = 1 |
Mr = ? | ? radiation |
Trigonal, R3c | T = 300 K |
a = 5.7557 (4) Å | white |
c = 14.221 (2) Å | cylinder, 12 × 20 mm |
V = 407.98 (8) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.028 | 75 parameters |
Rwp = 0.034 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.029 | |
χ2 = 1.440 | Background function: polynomial |
? data points |
PbZr0.5Ti0.5O3 | V = 407.98 (8) Å3 |
Mr = ? | Z = 1 |
Trigonal, R3c | ? radiation |
a = 5.7557 (4) Å | T = 300 K |
c = 14.221 (2) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0.2838 (5) | 0.90 (6) | |
Zr1 | 0 | 0 | 0.0044 (8) | −0.63 (7) | 0.5 |
Ti1 | 0 | 0 | 0.0044 (8) | −0.63 (7) | 0.5 |
O1 | 0.1722 (4) | 0.3444 (8) | 0.08333 | 1.6 (1) |
Pb1—O1i | 2.4799 | Zr1—O1xi | 2.0514 |
Pb1—O1ii | 2.4799 | Zr1—O1x | 2.0514 |
Pb1—O1iii | 2.4799 | Zr1—O1 | 2.0514 |
Pb1—O1iv | 2.9183 | Zr1—O1xii | 2.0336 |
Pb1—O1v | 2.9183 | Zr1—O1xiii | 2.0336 |
Pb1—O1vi | 2.9183 | Zr1—O1xiv | 2.0336 |
Pb1—O1vii | 2.9182 | Ti1—O1xi | 2.0514 |
Pb1—O1viii | 2.9182 | Ti1—O1x | 2.0514 |
Pb1—O1ix | 2.9182 | Ti1—O1 | 2.0514 |
Pb1—O1 | 3.3278 | Ti1—O1xii | 2.0336 |
Pb1—O1x | 3.3278 | Ti1—O1xiii | 2.0336 |
Pb1—O1xi | 3.3278 | Ti1—O1xiv | 2.0336 |
O1—Zr1—O1xi | 92.8934 | O1—Zr1—O1xiii | 90.3843 |
O1—Zr1—O1xiv | 175.3734 | O1—Zr1—O1xii | 90.2132 |
Symmetry codes: (i) x−1/3, y−2/3, z+1/3; (ii) −x+y−1/3, −x+1/3, z+1/3; (iii) −y+2/3, x−y+1/3, z+1/3; (iv) −x+y−2/3, y−1/3, z+1/6; (v) −y+1/3, −x−1/3, z+1/6; (vi) x+1/3, x−y+2/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) −x+y+1/3, y−1/3, z+1/6; (ix) x−2/3, x−y−1/3, z+1/6; (x) −x+y, −x, z; (xi) −y, x−y, z; (xii) −y+2/3, −x+1/3, z−1/6; (xiii) x−1/3, x−y+1/3, z−1/6; (xiv) −x+y−1/3, y−2/3, z−1/6. |
PbZr0.5Ti0.5O3 | Z = 1 |
Mr = ? | ? radiation |
Tetragonal, P4mm | T = 300 K |
a = 4.03193 (2) Å | white |
c = 4.14778 (3) Å | cylinder, 12 × 20 mm |
V = 67.43 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.028 | 75 parameters |
Rwp = 0.034 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.029 | |
χ2 = 1.440 | Background function: polynomial |
? data points |
PbZr0.5Ti0.5O3 | V = 67.43 (1) Å3 |
Mr = ? | Z = 1 |
Tetragonal, P4mm | ? radiation |
a = 4.03193 (2) Å | T = 300 K |
c = 4.14778 (3) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0.5 | 0.5 | 0.4308 (6) | 1.57 (2) | |
Zr1 | 0 | 0 | 0 | 0.70 (4) | 0.5 |
Ti1 | 0 | 0 | 0 | 0.70 (4) | 0.5 |
O1 | 0 | 0 | 0.5236 (7) | 1.18 (2) | |
O2 | 0.5 | 0 | 0.0435 (7) | 1.26 (2) |
Pb1—O2 | 2.5776 | Zr1—O1x | 1.9759 |
Pb1—O2i | 2.5776 | Zr1—O2xi | 2.0240 |
Pb1—O2ii | 2.5776 | Zr1—O2xii | 2.0240 |
Pb1—O2iii | 2.5776 | Zr1—O2xiii | 2.0240 |
Pb1—O1 | 2.8769 | Zr1—O2xiv | 2.0240 |
Pb1—O1iv | 2.8769 | Zr1—O1xi | 2.1719 |
Pb1—O1i | 2.8769 | Ti1—O1x | 1.9759 |
Pb1—O1v | 2.8769 | Ti1—O2xi | 2.0240 |
Pb1—O2vi | 3.2440 | Ti1—O2xii | 2.0240 |
Pb1—O2vii | 3.2440 | Ti1—O2xiii | 2.0240 |
Pb1—O2viii | 3.2440 | Ti1—O2xiv | 2.0240 |
Pb1—O2ix | 3.2440 | Ti1—O1xi | 2.1719 |
O1x—Zr1xi—O2xi | 95.1167 | O2xi—Zr1xi—O2xiii | 169.7667 |
O1xi—Zr1xi—O2xi | 84.8833 | O2xi—Zr1xi—O2xii | 89.5443 |
Symmetry codes: (i) x, y+1, z; (ii) y, x, z; (iii) y+1, x, z; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y, z+1; (vii) x, y+1, z+1; (viii) y, x, z+1; (ix) y+1, x, z+1; (x) −x, −y, z−1; (xi) −x, −y, z; (xii) −y, −x, z; (xiii) −x+1, −y, z; (xiv) −y, −x+1, z. |
PbZr0.5Ti0.5O3 | V = 134.89 (1) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.7187 (3) Å | T = 300 K |
b = 5.7064 (3) Å | white |
c = 4.1338 (2) Å | cylinder, 12 × 20 mm |
β = 90.351 (2)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.028 | 75 parameters |
Rwp = 0.034 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.029 | |
χ2 = 1.440 | Background function: polynomial |
? data points |
PbZr0.5Ti0.5O3 | β = 90.351 (2)° |
Mr = ? | V = 134.89 (1) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.7187 (3) Å | ? radiation |
b = 5.7064 (3) Å | T = 300 K |
c = 4.1338 (2) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0 | 2.30 (5) | |
Zr1 | 0.4666 (8) | 0 | 0.545 (1) | −0.33 (4) | 0.5 |
Ti1 | 0.4666 (8) | 0 | 0.545 (1) | −0.33 (4) | 0.5 |
O1 | 0.4670 (6) | 0 | 0.0842 (8) | 1.36 (5) | |
O2 | 0.2192 (6) | 0.2467 (4) | 0.6007 (7) | 1.57 (4) |
Pb1—O2i | 2.5105 | Zr1—O2x | 2.0560 |
Pb1—O2ii | 2.5105 | Zr1—O2xi | 2.0560 |
Pb1—O2iii | 2.7130 | Zr1—O1v | 1.9044 |
Pb1—O2iv | 2.7130 | Zr1—O1xii | 2.2294 |
Pb1—O2v | 3.1113 | Zr1—O2 | 2.0097 |
Pb1—O2 | 3.1113 | Zr1—O2v | 2.0097 |
Pb1—O2vi | 3.2990 | Ti1—O2x | 2.0560 |
Pb1—O2vii | 3.2990 | Ti1—O2xi | 2.0560 |
Pb1—O1v | 2.6910 | Ti1—O1v | 1.9044 |
Pb1—O1viii | 2.8807 | Ti1—O1xii | 2.2294 |
Pb1—O1vi | 2.8807 | Ti1—O2 | 2.0097 |
Pb1—O1ix | 3.0701 | Ti1—O2v | 2.0097 |
O1—Zr1—O2 | 96.9039 | O2—Zr1—O2x | 166.9430 |
O1—Zr1—O2x | 96.1524 | O2—Zr1—O2v | 88.9084 |
O1xiii—Zr1—O2 | 83.1933 | O2—Zr1—O2xi | 89.3839 |
O1xiii—Zr1—O2x | 83.7507 | O2x—Zr1—O2xi | 89.3619 |
Symmetry codes: (i) x, −y, z−1; (ii) x, y, z−1; (iii) x−1/2, −y+1/2, z−1; (iv) x−1/2, y−1/2, z−1; (v) x, −y, z; (vi) x−1/2, −y+1/2, z; (vii) x−1/2, y−1/2, z; (viii) x−1/2, −y−1/2, z; (ix) x−1, −y, z; (x) x+1/2, y−1/2, z; (xi) x+1/2, −y+1/2, z; (xii) x, −y, z+1; (xiii) x, y, z+1. |
PbZr0.5Ti0.5O3 | Z = 1 |
Mr = ? | ? radiation |
Tetragonal, P4mm | T = 473 K |
a = 4.04655 (1) Å | white |
c = 4.12200 (2) Å | cylinder, 12 × 20 mm |
V = 67.50 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.021 | 64 parameters |
Rwp = 0.025 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.026 | |
χ2 = 0.922 | Background function: polynomial |
? data points |
PbZr0.5Ti0.5O3 | V = 67.50 (1) Å3 |
Mr = ? | Z = 1 |
Tetragonal, P4mm | ? radiation |
a = 4.04655 (1) Å | T = 473 K |
c = 4.12200 (2) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0.5 | 0.5 | 0.4454 (6) | 2.95 (4) | |
Zr1 | 0 | 0 | 0 | 0.41 (4) | 0.5 |
Ti1 | 0 | 0 | 0 | 0.41 (4) | 0.5 |
O1 | 0 | 0 | 0.5228 (8) | 2.02 (3) | |
O2 | 0.5 | 0 | 0.0375 (7) | 1.92 (2) |
Pb1—O2 | 2.6305 | Zr1—O1x | 1.9672 |
Pb1—O2i | 2.6305 | Zr1—O2xi | 2.0292 |
Pb1—O2ii | 2.6305 | Zr1—O2xii | 2.0292 |
Pb1—O2iii | 2.6305 | Zr1—O2xiii | 2.0292 |
Pb1—O1 | 2.8791 | Zr1—O2xiv | 2.0292 |
Pb1—O1iv | 2.8791 | Zr1—O1xi | 2.1548 |
Pb1—O1i | 2.8791 | Ti1—O1x | 1.9672 |
Pb1—O1v | 2.8791 | Ti1—O2xi | 2.0292 |
Pb1—O2vi | 3.1705 | Ti1—O2xii | 2.0292 |
Pb1—O2vii | 3.1705 | Ti1—O2xiii | 2.0292 |
Pb1—O2viii | 3.1705 | Ti1—O2xiv | 2.0292 |
Pb1—O2ix | 3.1705 | Ti1—O1xi | 2.1548 |
O1x—Zr1xi—O2xi | 94.3723 | O2xi—Zr1xi—O2xiii | 171.2555 |
O1xi—Zr1xi—O2xi | 85.6277 | O2xi—Zr1xi—O2xii | 89.6670 |
Symmetry codes: (i) x, y+1, z; (ii) y, x, z; (iii) y+1, x, z; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y, z+1; (vii) x, y+1, z+1; (viii) y, x, z+1; (ix) y+1, x, z+1; (x) −x, −y, z−1; (xi) −x, −y, z; (xii) −y, −x, z; (xiii) −x+1, −y, z; (xiv) −y, −x+1, z. |
PbZr0.5Ti0.5O3 | V = 135.25 (2) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.7430 (4) Å | T = 473 K |
b = 5.7278 (6) Å | white |
c = 4.1115 (2) Å | cylinder, 12 × 20 mm |
β = 90.228 (5)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.021 | 64 parameters |
Rwp = 0.025 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.026 | |
χ2 = 0.922 | Background function: polynomial |
? data points |
PbZr0.5Ti0.5O3 | β = 90.228 (5)° |
Mr = ? | V = 135.25 (2) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.7430 (4) Å | ? radiation |
b = 5.7278 (6) Å | T = 473 K |
c = 4.1115 (2) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0 | 0 | 0 | 2.4 (1) | |
Zr1 | 0.461 (2) | 0 | 0.550 (3) | 1.4 (2) | 0.5 |
Ti1 | 0.461 (2) | 0 | 0.550 (3) | 1.4 (2) | 0.5 |
O1 | 0.4695 (9) | 0 | 0.070 (1) | 0.84 (8) | |
O2 | 0.218 (1) | 0.242 (1) | 0.583 (1) | 3.19 (9) |
Pb1—O2i | 2.5372 | Zr1—O2x | 2.092 |
Pb1—O2ii | 2.5372 | Zr1—O2xi | 2.092 |
Pb1—O2iii | 2.7811 | Zr1—O1v | 1.973 |
Pb1—O2iv | 2.7811 | Zr1—O1xii | 2.140 |
Pb1—O2v | 3.0335 | Zr1—O2 | 1.973 |
Pb1—O2 | 3.0335 | Zr1—O2v | 1.973 |
Pb1—O2vi | 3.2458 | Ti1—O2x | 2.092 |
Pb1—O2vii | 3.2458 | Ti1—O2xi | 2.092 |
Pb1—O1v | 2.7107 | Ti1—O1v | 1.973 |
Pb1—O1viii | 2.8837 | Ti1—O1xii | 2.140 |
Pb1—O1vi | 2.8837 | Ti1—O2 | 1.973 |
Pb1—O1ix | 3.0611 | Ti1—O2v | 1.973 |
O1—Zr1—O2 | 95.1871 | O2—Zr1—O2x | 172.2376 |
O1—Zr1—O2x | 92.5733 | O2—Zr1—O2v | 89.2271 |
O1xiii—Zr1—O2 | 86.8021 | O2—Zr1—O2xi | 89.8992 |
O1xiii—Zr1—O2x | 85.4481 | O2x—Zr1—O2xi | 89.9267 |
Symmetry codes: (i) x, −y, z−1; (ii) x, y, z−1; (iii) x−1/2, −y+1/2, z−1; (iv) x−1/2, y−1/2, z−1; (v) x, −y, z; (vi) x−1/2, −y+1/2, z; (vii) x−1/2, y−1/2, z; (viii) x−1/2, −y−1/2, z; (ix) x−1, −y, z; (x) x+1/2, y−1/2, z; (xi) x+1/2, −y+1/2, z; (xii) x, −y, z+1; (xiii) x, y, z+1. |
PbZr0.4Ti0.6O3 | Z = 1 |
Mr = ? | ? radiation |
Tetragonal, P4mm | T = 10 K |
a = 3.99165 (1) Å | white |
c = 4.17515 (3) Å | cylinder, 12 × 20 mm |
V = 66.52 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.022 | 59 parameters |
Rwp = 0.027 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.023 | |
χ2 = 1.440 | Background function: polynomial |
? data points |
PbZr0.4Ti0.6O3 | V = 66.52 (1) Å3 |
Mr = ? | Z = 1 |
Tetragonal, P4mm | ? radiation |
a = 3.99165 (1) Å | T = 10 K |
c = 4.17515 (3) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0.5 | 0.5 | 0.4225 (8) | 0.710 (9) | |
Zr1 | 0 | 0 | 0 | 0.05 (4) | 0.4 |
Ti1 | 0 | 0 | 0 | 0.05 (4) | 0.6 |
O1 | 0 | 0 | 0.5323 (8) | 0.72 (1) | |
O2 | 0.5 | 0 | 0.0510 (8) | 0.679 (9) |
Pb1—O2 | 2.5276 | Zr1—O1x | 1.9529 |
Pb1—O2i | 2.5276 | Zr1—O2xi | 2.0071 |
Pb1—O2ii | 2.5276 | Zr1—O2xii | 2.0071 |
Pb1—O2iii | 2.5276 | Zr1—O2xiii | 2.0071 |
Pb1—O1 | 2.8595 | Zr1—O2xiv | 2.0071 |
Pb1—O1iv | 2.8595 | Zr1—O1xi | 2.2222 |
Pb1—O1i | 2.8595 | Ti1—O1x | 1.9529 |
Pb1—O1v | 2.8595 | Ti1—O2xi | 2.0071 |
Pb1—O2vi | 3.2969 | Ti1—O2xii | 2.0071 |
Pb1—O2vii | 3.2969 | Ti1—O2xiii | 2.0071 |
Pb1—O2viii | 3.2969 | Ti1—O2xiv | 2.0071 |
Pb1—O2ix | 3.2969 | Ti1—O1xi | 2.2222 |
O1x—Zr1xi—O2xi | 96.0934 | O2xi—Zr1xi—O2xiii | 167.8133 |
O1xi—Zr1xi—O2xi | 83.9067 | O2xi—Zr1xi—O2xii | 89.3544 |
Symmetry codes: (i) x, y+1, z; (ii) y, x, z; (iii) y+1, x, z; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y, z+1; (vii) x, y+1, z+1; (viii) y, x, z+1; (ix) y+1, x, z+1; (x) −x, −y, z−1; (xi) −x, −y, z; (xii) −y, −x, z; (xiii) −x+1, −y, z; (xiv) −y, −x+1, z. |
PbZr0.4Ti0.6O3 | V = 133.01 (1) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.6545 (3) Å | T = 10 K |
b = 5.6460 (3) Å | white |
c = 4.1662 (2) Å | cylinder, 12 × 20 mm |
β = 90.273 (5)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.022 | 59 parameters |
Rwp = 0.027 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.023 | |
χ2 = 1.440 | Background function: polynomial |
? data points |
PbZr0.4Ti0.6O3 | β = 90.273 (5)° |
Mr = ? | V = 133.01 (1) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.6545 (3) Å | ? radiation |
b = 5.6460 (3) Å | T = 10 K |
c = 4.1662 (2) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Biso*/Beq | ||
U11 | U22 | U33 | U12 | U13 | U23 | |
Pb1 | 0.012 (1) | 0.028 (2) | 0.0061 (4) | 0 | 0.0114 (5) | 0 |
O1 | 0.007 (2) | 0.020 (2) | 0.0147 (8) | 0 | −0.0135 (9) | 0 |
O2 | 0.019 (1) | 0.010 (1) | 0.0100 (5) | 0.0037 (4) | −0.0051 (7) | 0.0010 (7) |
Pb1—O2i | 2.4804 | Zr1—O2x | 2.0237 |
Pb1—O2ii | 2.4804 | Zr1—O2xi | 2.0237 |
Pb1—O2iii | 2.5757 | Zr1—O1v | 1.9738 |
Pb1—O2iv | 2.5757 | Zr1—O1xii | 2.1925 |
Pb1—O2v | 3.2492 | Zr1—O2 | 1.9933 |
Pb1—O2 | 3.2492 | Zr1—O2v | 1.9933 |
Pb1—O2vi | 3.3394 | Ti1—O2x | 2.0237 |
Pb1—O2vii | 3.3394 | Ti1—O2xi | 2.0237 |
Pb1—O1v | 2.7649 | Ti1—O1v | 1.9738 |
Pb1—O1viii | 2.8581 | Ti1—O1xii | 2.1925 |
Pb1—O1vi | 2.8581 | Ti1—O2 | 1.9933 |
Pb1—O1ix | 2.9565 | Ti1—O2v | 1.9933 |
O1—Zr1—O2 | 96.3106 | O2—Zr1—O2x | 168.0898 |
O1—Zr1—O2x | 95.5944 | O2—Zr1—O2v | 89.5736 |
O1xiii—Zr1—O2 | 83.9161 | O2—Zr1—O2xi | 89.4665 |
O1xiii—Zr1—O2x | 84.1776 | O2x—Zr1—O2xi | 89.0279 |
Symmetry codes: (i) x, −y, z−1; (ii) x, y, z−1; (iii) x−1/2, −y+1/2, z−1; (iv) x−1/2, y−1/2, z−1; (v) x, −y, z; (vi) x−1/2, −y+1/2, z; (vii) x−1/2, y−1/2, z; (viii) x−1/2, −y−1/2, z; (ix) x−1, −y, z; (x) x+1/2, y−1/2, z; (xi) x+1/2, −y+1/2, z; (xii) x, −y, z+1; (xiii) x, y, z+1. |
PbZr0.4Ti0.6O3 | Z = 1 |
Mr = ? | ? radiation |
Tetragonal, P4mm | T = 300 K |
a = 4.00581 (1) Å | white |
c = 4.15126 (3) Å | cylinder, 12 × 20 mm |
V = 66.61 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.030 | 56 parameters |
Rwp = 0.035 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.037 | |
χ2 = 0.884 | Background function: polynomial |
? data points |
PbZr0.4Ti0.6O3 | V = 66.61 (1) Å3 |
Mr = ? | Z = 1 |
Tetragonal, P4mm | ? radiation |
a = 4.00581 (1) Å | T = 300 K |
c = 4.15126 (3) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0.5 | 0.5 | 0.422 (1) | 1.48 (2) | |
Zr1 | 0 | 0 | 0 | 0.26 (8) | 0.4 |
Ti1 | 0 | 0 | 0 | 0.26 (8) | 0.6 |
O1 | 0 | 0 | 0.520 (1) | 1.28 (2) | |
O2 | 0.5 | 0 | 0.038 (1) | 1.15 (2) |
Pb1—O2 | 2.5619 | Zr1—O1x | 1.9947 |
Pb1—O2i | 2.5619 | Zr1—O2xi | 2.0090 |
Pb1—O2ii | 2.5619 | Zr1—O2xii | 2.0090 |
Pb1—O2iii | 2.5619 | Zr1—O2xiii | 2.0090 |
Pb1—O1 | 2.8611 | Zr1—O2xiv | 2.0090 |
Pb1—O1iv | 2.8611 | Zr1—O1xi | 2.1566 |
Pb1—O1i | 2.8611 | Ti1—O1x | 1.9947 |
Pb1—O1v | 2.8611 | Ti1—O2xi | 2.0090 |
Pb1—O2vi | 3.2455 | Ti1—O2xii | 2.0090 |
Pb1—O2vii | 3.2455 | Ti1—O2xiii | 2.0090 |
Pb1—O2viii | 3.2455 | Ti1—O2xiv | 2.0090 |
Pb1—O2ix | 3.2455 | Ti1—O1xi | 2.1566 |
O1x—Zr1xi—O2xi | 94.4561 | O2xi—Zr1xi—O2xiii | 171.0878 |
O1xi—Zr1xi—O2xi | 85.5439 | O2xi—Zr1xi—O2xii | 89.6541 |
Symmetry codes: (i) x, y+1, z; (ii) y, x, z; (iii) y+1, x, z; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y, z+1; (vii) x, y+1, z+1; (viii) y, x, z+1; (ix) y+1, x, z+1; (x) −x, −y, z−1; (xi) −x, −y, z; (xii) −y, −x, z; (xiii) −x+1, −y, z; (xiv) −y, −x+1, z. |
PbZr0.4Ti0.6O3 | V = 133.21 (2) Å3 |
Mr = ? | Z = 1 |
Monoclinic, Cm | ? radiation |
a = 5.6709 (5) Å | T = 300 K |
b = 5.6676 (5) Å | white |
c = 4.1445 (2) Å | cylinder, 12 × 20 mm |
β = 90.181 (5)° | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.030 | 56 parameters |
Rwp = 0.035 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.037 | |
χ2 = 0.884 | Background function: polynomial |
? data points |
PbZr0.4Ti0.6O3 | β = 90.181 (5)° |
Mr = ? | V = 133.21 (2) Å3 |
Monoclinic, Cm | Z = 1 |
a = 5.6709 (5) Å | ? radiation |
b = 5.6676 (5) Å | T = 300 K |
c = 4.1445 (2) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Biso*/Beq | ||
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.025 (5) | 0.026 (5) | 0.0000 (6) | 0 | 0.010 (1) | 0 |
O2 | 0.027 (3) | 0.023 (3) | 0.023 (1) | 0.0063 (8) | −0.020 (1) | −0.004 (1) |
Pb1—O2i | 2.5267 | Zr1—O2x | 2.0580 |
Pb1—O2ii | 2.5267 | Zr1—O2xi | 2.0580 |
Pb1—O2iii | 2.6032 | Zr1—O1v | 2.0256 |
Pb1—O2iv | 2.6032 | Zr1—O1xii | 2.1217 |
Pb1—O2v | 3.2040 | Zr1—O2 | 1.9609 |
Pb1—O2 | 3.2040 | Zr1—O2v | 1.9609 |
Pb1—O2vi | 3.2760 | Ti1—O2x | 2.0580 |
Pb1—O2vii | 3.2760 | Ti1—O2xi | 2.0580 |
Pb1—O1v | 2.8057 | Ti1—O1v | 2.0256 |
Pb1—O1viii | 2.8602 | Ti1—O1xii | 2.1217 |
Pb1—O1vi | 2.8602 | Ti1—O2 | 1.9609 |
Pb1—O1ix | 2.9168 | Ti1—O2v | 1.9609 |
O1—Zr1—O2 | 95.6305 | O2—Zr1—O2x | 171.8215 |
O1—Zr1—O2x | 92.1638 | O2—Zr1—O2v | 91.9819 |
O1xiii—Zr1—O2 | 87.2631 | O2—Zr1—O2xi | 89.7099 |
O1xiii—Zr1—O2x | 84.8252 | O2x—Zr1—O2xi | 87.5198 |
Symmetry codes: (i) x, −y, z−1; (ii) x, y, z−1; (iii) x−1/2, −y+1/2, z−1; (iv) x−1/2, y−1/2, z−1; (v) x, −y, z; (vi) x−1/2, −y+1/2, z; (vii) x−1/2, y−1/2, z; (viii) x−1/2, −y−1/2, z; (ix) x−1, −y, z; (x) x+1/2, y−1/2, z; (xi) x+1/2, −y+1/2, z; (xii) x, −y, z+1; (xiii) x, y, z+1. |
PbZr0.4Ti0.6O3 | Z = 1 |
Mr = ? | ? radiation |
Tetragonal, P4mm | T = 473 K |
a = 4.021611 (9) Å | white |
c = 4.11980 (2) Å | cylinder, 12 × 20 mm |
V = 66.63 (1) Å3 | Specimen preparation: Prepared at 1173 K |
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 |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.025 | 24 parameters |
Rwp = 0.030 | Weighting scheme based on measured s.u.'s w = 1/σ(Yo,m)2 |
Rexp = 0.028 | |
χ2 = 1.124 | Background function: polynomial |
? data points |
PbZr0.4Ti0.6O3 | V = 66.63 (1) Å3 |
Mr = ? | Z = 1 |
Tetragonal, P4mm | ? radiation |
a = 4.021611 (9) Å | T = 473 K |
c = 4.11980 (2) Å | cylinder, 12 × 20 mm |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pb1 | 0.5 | 0.5 | 0.4312 (8) | 2.22 (2) | |
Zr1 | 0 | 0 | 0 | 0.13 (4) | 0.4 |
Ti1 | 0 | 0 | 0 | 0.13 (4) | 0.6 |
O1 | 0 | 0 | 0.5112 (8) | 1.70 (2) | |
O2 | 0.5 | 0 | 0.0253 (8) | 1.84 (2) |
Pb1—O2 | 2.6154 | Zr1—O1x | 2.0139 |
Pb1—O2i | 2.6154 | Zr1—O2xi | 2.0135 |
Pb1—O2ii | 2.6154 | Zr1—O2xii | 2.0135 |
Pb1—O2iii | 2.6154 | Zr1—O2xiii | 2.0135 |
Pb1—O1 | 2.8627 | Zr1—O2xiv | 2.0135 |
Pb1—O1iv | 2.8627 | Zr1—O1xi | 2.1059 |
Pb1—O1i | 2.8627 | Ti1—O1x | 2.0139 |
Pb1—O1v | 2.8627 | Ti1—O2xi | 2.0135 |
Pb1—O2vi | 3.1675 | Ti1—O2xii | 2.0135 |
Pb1—O2vii | 3.1675 | Ti1—O2xiii | 2.0135 |
Pb1—O2viii | 3.1675 | Ti1—O2xiv | 2.0135 |
Pb1—O2ix | 3.1675 | Ti1—O1xi | 2.1059 |
O1x—Zr1xi—O2xi | 92.9638 | O2xi—Zr1xi—O2xiii | 174.0725 |
O1xi—Zr1xi—O2xi | 87.0362 | O2xi—Zr1xi—O2xii | 89.8468 |
Symmetry codes: (i) x, y+1, z; (ii) y, x, z; (iii) y+1, x, z; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y, z+1; (vii) x, y+1, z+1; (viii) y, x, z+1; (ix) y+1, x, z+1; (x) −x, −y, z−1; (xi) −x, −y, z; (xii) −y, −x, z; (xiii) −x+1, −y, z; (xiv) −y, −x+1, z. |
Experimental details
(PZT0.3-8K_phase1) | (PZT0.3-8K_phase2) | (PZT0.3-200K_phase1) | (PZT0.3-200K_phase2) | |
Crystal data | ||||
Chemical formula | PbZr0.7Ti0.3O3 | PbZr0.7Ti0.3O3 | PbZr0.7Ti0.3O3 | PbZr0.7Ti0.3O3 |
Mr | ? | ? | ? | ? |
Crystal system, space group | Trigonal, R3c | Monoclinic, Cm | Trigonal, R3c | Monoclinic, Cm |
Temperature (K) | 8 | 8 | 200 | 200 |
a, b, c (Å) | 5.78112 (1), 5.78112 (1), 14.29622 (5) | 5.8081 (3), 5.7823 (3), 4.1093 (2) | 5.78792 (1), 5.78792 (1), 14.30275 (6) | 5.8147 (2), 5.7880 (3), 4.1107 (2) |
α, β, γ (°) | 90, 90, 120 | 90, 90.545 (3), 90 | 90, 90, 120 | 90, 90.504 (3), 90 |
V (Å3) | 413.79 (1) | 138.00 (1) | 414.95 (1) | 138.34 (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 = 0.025, Rwp = 0.030, Rexp = 0.028, χ2 = 1.103 | Rp = 0.025, Rwp = 0.030, Rexp = 0.028, χ2 = 1.103 | Rp = 0.024, Rwp = 0.031, Rexp = 0.023, χ2 = 1.742 | Rp = 0.024, Rwp = 0.031, Rexp = 0.023, χ2 = 1.742 |
No. of data points | ? | ? | ? | ? |
No. of parameters | 59 | 59 | 53 | 53 |
No. of restraints | ? | ? | ? | ? |
(PZT0.3-300K_phase1) | (PZT0.3-300K_phase2) | (PZT0.4-10K_phase1) | (PZT0.4-10K_phase2) | |
Crystal data | ||||
Chemical formula | PbZr0.7Ti0.3O3 | PbZr0.7Ti0.3O3 | PbZr0.6Ti0.4O3 | PbZr0.6Ti0.4O3 |
Mr | ? | ? | ? | ? |
Crystal system, space group | Trigonal, R3c | Monoclinic, Cm | Trigonal, R3c | Monoclinic, Cm |
Temperature (K) | 300 | 300 | 10 | 10 |
a, b, c (Å) | 5.79362 (2), 5.79362 (2), 14.30652 (8) | 5.8317 (2), 5.7955 (2), 4.1015 (1) | 5.75431 (1), 5.75431 (1), 14.24004 (7) | 5.7786 (3), 5.7539 (3), 4.0939 (2) |
α, β, γ (°) | 90, 90, 120 | 90, 90.390 (3), 90 | 90, 90, 120 | 90, 90.574 (3), 90 |
V (Å3) | 415.88 (1) | 138.62 (1) | 408.35 (1) | 136.11 (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 = 0.031, Rwp = 0.039, Rexp = 0.025, χ2 = 2.372 | Rp = 0.031, Rwp = 0.039, Rexp = 0.025, χ2 = 2.372 | Rp = 0.024, Rwp = 0.028, Rexp = 0.024, χ2 = 1.416 | Rp = 0.024, Rwp = 0.028, Rexp = 0.024, χ2 = 1.416 |
No. of data points | ? | ? | ? | ? |
No. of parameters | 53 | 53 | 59 | 59 |
No. of restraints | ? | ? | ? | ? |
(PZT0.4-300K_phase1) | (PZT0.4-300K_phase2) | (PZT0.4-473K_phase1) | (PZT0.4-473K_phase2) | |
Crystal data | ||||
Chemical formula | PbZr0.6Ti0.4O3 | PbZr0.6Ti0.4O3 | PbZr0.6Ti0.4O3 | PbZr0.6Ti0.4O3 |
Mr | ? | ? | ? | ? |
Crystal system, space group | Trigonal, R3c | Monoclinic, Cm | Trigonal, R3c | Monoclinic, Cm |
Temperature (K) | 300 | 300 | 473 | 473 |
a, b, c (Å) | 5.76707 (2), 5.76707 (2), 14.2467 (1) | 5.7890 (2), 5.7645 (2), 4.0965 (1) | 5.77535 (4), 5.77535 (4), 14.2184 (2) | 5.7868 (4), 5.7775 (4), 4.0954 (3) |
α, β, γ (°) | 90, 90, 120 | 90, 90.479 (2), 90 | 90, 90, 120 | 90, 90.376 (5), 90 |
V (Å3) | 410.35 (1) | 136.70 (1) | 410.71 (1) | 136.92 (2) |
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 = 0.027, Rwp = 0.031, Rexp = 0.022, χ2 = 1.988 | Rp = 0.027, Rwp = 0.031, Rexp = 0.022, χ2 = 1.988 | Rp = 0.024, Rwp = 0.027, Rexp = 0.020, χ2 = 1.850 | Rp = 0.024, Rwp = 0.027, Rexp = 0.020, χ2 = 1.850 |
No. of data points | ? | ? | ? | ? |
No. of parameters | 58 | 58 | 51 | 51 |
No. of restraints | ? | ? | ? | ? |
(PZT0.4-573K_phase1) | (PZT0.4-573K_phase2) | (PZT0.45-10K_phase1) | (PZT0.45-10K_phase2) | |
Crystal data | ||||
Chemical formula | PbZr0.6Ti0.4O3 | PbZr0.6Ti0.4O3 | PbZr0.55Ti0.45O3 | PbZr0.55Ti0.45O3 |
Mr | ? | ? | ? | ? |
Crystal system, space group | Trigonal, R3c | Monoclinic, Cm | Trigonal, R3c | Tetragonal, P4mm |
Temperature (K) | 573 | 573 | 10 | 10 |
a, b, c (Å) | 5.78159 (9), 5.78159 (9), 14.1993 (3) | 5.7940 (3), 5.7816 (4), 4.0856 (2) | 5.74077 (1), 5.74077 (1), 14.21174 (7) | 4.0505 (4), 4.0505 (4), 4.1200 (6) |
α, β, γ (°) | 90, 90, 120 | 90, 90.088 (8), 90 | 90, 90, 120 | 90, 90, 90 |
V (Å3) | 411.04 (1) | 136.86 (1) | 405.62 (1) | 67.60 (2) |
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 = 0.026, Rwp = 0.031, Rexp = 0.030, χ2 = 1.082 | Rp = 0.026, Rwp = 0.031, Rexp = 0.030, χ2 = 1.082 | Rp = 0.024, Rwp = 0.031, Rexp = 0.022, χ2 = 1.988 | Rp = 0.024, Rwp = 0.031, Rexp = 0.022, χ2 = 1.988 |
No. of data points | ? | ? | ? | ? |
No. of parameters | 51 | 51 | 86 | 86 |
No. of restraints | ? | ? | ? | ? |
(PZT0.45-10K_phase3) | (PZT0.45-200K_phase1) | (PZT0.45-200K_phase2) | (PZT0.45-300K_phase1) | |
Crystal data | ||||
Chemical formula | PbZr0.55Ti0.45O3 | PbZr0.55Ti0.45O3 | PbZr0.55Ti0.45O3 | PbZr0.55Ti0.45O3 |
Mr | ? | ? | ? | ? |
Crystal system, space group | Monoclinic, Cm | Trigonal, R3c | Monoclinic, Cm | Trigonal, R3c |
Temperature (K) | 10 | 200 | 200 | 300 |
a, b, c (Å) | 5.7565 (3), 5.7407 (5), 4.0963 (2) | 5.74775 (2), 5.74775 (2), 14.21533 (8) | 5.7655 (4), 5.7407 (3), 4.0991 (2) | 5.75242 (2), 5.75242 (2), 14.2101 (1) |
α, β, γ (°) | 90, 90.601 (4), 90 | 90, 90, 120 | 90, 90.518 (3), 90 | 90, 90, 120 |
V (Å3) | 135.36 (2) | 403.29 (8) | 135.67 (1) | 407.22 (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 = 0.024, Rwp = 0.031, Rexp = 0.022, χ2 = 1.988 | Rp = 0.025, Rwp = 0.030, Rexp = 0.023, χ2 = 1.690 | Rp = 0.025, Rwp = 0.030, Rexp = 0.023, χ2 = 1.690 | Rp = 0.031, Rwp = 0.041, Rexp = 0.030, χ2 = 1.877 |
No. of data points | ? | ? | ? | ? |
No. of parameters | 86 | 58 | 58 | 57 |
No. of restraints | ? | ? | ? | ? |
(PZT0.45-300K_phase2) | (PZT0.45-473K_phase1) | (PZT0.45-473K_phase2) | (PZT0.45-623K_phase1) | |
Crystal data | ||||
Chemical formula | PbZr0.55Ti0.45O3 | PbZr0.55Ti0.45O3 | PbZr0.55Ti0.45O3 | PbZr0.55Ti0.45O3 |
Mr | ? | ? | ? | ? |
Crystal system, space group | Monoclinic, Cm | Tetragonal, P4mm | Monoclinic, Cm | Tetragonal, P4mm |
Temperature (K) | 300 | 473 | 473 | 623 |
a, b, c (Å) | 5.7725 (2), 5.7444 (2), 4.0957 (2) | 4.0644 (1), 4.0644 (1), 4.1090 (3) | 5.7754 (1), 5.7611 (1), 4.08856 (6) | 4.07752 (2), 4.07752 (2), 4.08849 (3) |
α, β, γ (°) | 90, 90.479 (2), 90 | 90, 90, 90 | 90, 90.325 (2), 90 | 90, 90, 90 |
V (Å3) | 135.81 (1) | 67.88 (1) | 136.04 (1) | 67.98 (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 = 0.031, Rwp = 0.041, Rexp = 0.030, χ2 = 1.877 | Rp = 0.030, Rwp = 0.040, Rexp = 0.026, χ2 = 2.465 | Rp = 0.030, Rwp = 0.040, Rexp = 0.026, χ2 = 2.465 | Rp = 0.018, Rwp = 0.021, Rexp = 0.026, χ2 = 0.689 |
No. of data points | ? | ? | ? | ? |
No. of parameters | 57 | 52 | 52 | 59 |
No. of restraints | ? | ? | ? | ? |
(PZT0.45-623K_phase2) | (PZT0.48-13K_phase1) | (PZT0.48-13K_phase2) | (PZT0.48-13K_phase3) | |
Crystal data | ||||
Chemical formula | PbZr0.55Ti0.45O3 | PbZr0.52Ti0.48O3 | PbZr0.52Ti0.48O3 | PbZr0.52Ti0.48O3 |
Mr | ? | ? | ? | ? |
Crystal system, space group | Monoclinic, Cm | Monoclinic, Cm | Trigonal, R3c | Tetragonal, P4mm |
Temperature (K) | 623 | 13 | 13 | 13 |
a, b, c (Å) | 5.7823 (3), 5.7767 (2), 4.0754 (1) | 5.7131 (1), 5.6992 (1), 4.13303 (9) | 5.73803 (9), 5.73803 (9), 14.2026 (5) | 4.0438 (5), 4.0438 (5), 4.1472 (4) |
α, β, γ (°) | 90, 90.03 (1), 90 | 90, 90.508 (1), 90 | 90, 90, 120 | 90, 90, 90 |
V (Å3) | 136.13 (1) | 134.57 (1) | 404.97 (2) | 67.82 (2) |
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 = 0.018, Rwp = 0.021, Rexp = 0.026, χ2 = 0.689 | Rp = 0.028, Rwp = 0.036, Rexp = 0.024, χ2 = 2.250 | Rp = 0.028, Rwp = 0.036, Rexp = 0.024, χ2 = 2.250 | Rp = 0.028, Rwp = 0.036, Rexp = 0.024, χ2 = 2.250 |
No. of data points | ? | ? | ? | ? |
No. of parameters | 59 | 80 | 80 | 80 |
No. of restraints | ? | ? | ? | ? |
(PZT0.48-300K_phase1) | (PZT0.48-300K_phase2) | (PZT0.48-300K_phase3) | (PZT0.48-473K_phase1) | |
Crystal data | ||||
Chemical formula | PbZr0.52Ti0.48O3 | PbZr0.52Ti0.48O3 | PbZr0.52Ti0.48O3 | PbZr0.52Ti0.48O3 |
Mr | ? | ? | ? | ? |
Crystal system, space group | Monoclinic, Cm | Trigonal, R3c | Tetragonal, P4mm | Tetragonal, P4mm |
Temperature (K) | 300 | 300 | 300 | 473 |
a, b, c (Å) | 5.7305 (1), 5.7133 (2), 4.1283 (2) | 5.75135 (8), 5.75135 (8), 14.2038 (5) | 4.03666 (3), 4.03666 (3), 4.14543 (6) | 4.05202 (1), 4.05202 (1), 4.12027 (3) |
α, β, γ (°) | 90, 90.357 (2), 90 | 90, 90, 120 | 90, 90, 90 | 90, 90, 90 |
V (Å3) | 135.16 (1) | 406.89 (2) | 67.55 (1) | 67.65 (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 = 0.029, Rwp = 0.035, Rexp = 0.031, χ2 = 1.277 | Rp = 0.029, Rwp = 0.035, Rexp = 0.031, χ2 = 1.277 | Rp = 0.029, Rwp = 0.035, Rexp = 0.031, χ2 = 1.277 | Rp = 0.022, Rwp = 0.025, Rexp = 0.027, χ2 = 0.865 |
No. of data points | ? | ? | ? | ? |
No. of parameters | 86 | 86 | 86 | 64 |
No. of restraints | ? | ? | ? | ? |
(PZT0.48-473K_phase2) | (PZT0.48-623K_phase1) | (PZT0.48-623K_phase2) | (PZT0.5-10K_phase1) | |
Crystal data | ||||
Chemical formula | PbZr0.52Ti0.48O3 | PbZr0.52Ti0.48O3 | PbZr0.52Ti0.48O3 | PbZr0.5Ti0.5O3 |
Mr | ? | ? | ? | ? |
Crystal system, space group | Monoclinic, Cm | Tetragonal, P4mm | Monoclinic, Cm | Trigonal, R3c |
Temperature (K) | 473 | 623 | 623 | 10 |
a, b, c (Å) | 5.7587 (3), 5.7405 (4), 4.1026 (2) | 4.06964 (2), 4.06964 (2), 4.08729 (2) | 5.7691 (3), 5.7429 (3), 4.0995 (3) | 5.7420 (2), 5.7420 (2), 14.1959 (9) |
α, β, γ (°) | 90, 90.240 (5), 90 | 90, 90, 90 | 90, 89.98 (1), 90 | 90, 90, 120 |
V (Å3) | 135.62 (1) | 67.69 (1) | 135.82 (1) | 405.34 (4) |
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 = 0.022, Rwp = 0.025, Rexp = 0.027, χ2 = 0.865 | Rp = 0.020, Rwp = 0.023, Rexp = 0.027, χ2 = 0.706 | Rp = 0.020, Rwp = 0.023, Rexp = 0.027, χ2 = 0.706 | Rp = 0.030, Rwp = 0.036, Rexp = 0.030, χ2 = 1.440 |
No. of data points | ? | ? | ? | ? |
No. of parameters | 64 | 59 | 59 | 75 |
No. of restraints | ? | ? | ? | ? |
(PZT0.5-10K_phase2) | (PZT0.5-10K_phase3) | (PZT0.5-300K_phase1) | (PZT0.5-300K_phase2) | |
Crystal data | ||||
Chemical formula | PbZr0.5Ti0.5O3 | PbZr0.5Ti0.5O3 | PbZr0.5Ti0.5O3 | PbZr0.5Ti0.5O3 |
Mr | ? | ? | ? | ? |
Crystal system, space group | Tetragonal, P4mm | Monoclinic, Cm | Trigonal, R3c | Tetragonal, P4mm |
Temperature (K) | 10 | 10 | 300 | 300 |
a, b, c (Å) | 4.01757 (8), 4.01757 (8), 4.1648 (1) | 5.6969 (1), 5.6880 (2), 4.1518 (1) | 5.7557 (4), 5.7557 (4), 14.221 (2) | 4.03193 (2), 4.03193 (2), 4.14778 (3) |
α, β, γ (°) | 90, 90, 90 | 90, 90.420 (2), 90 | 90, 90, 120 | 90, 90, 90 |
V (Å3) | 67.22 (1) | 134.53 (1) | 407.98 (8) | 67.43 (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 = 0.030, Rwp = 0.036, Rexp = 0.030, χ2 = 1.440 | Rp = 0.030, Rwp = 0.036, Rexp = 0.030, χ2 = 1.440 | Rp = 0.028, Rwp = 0.034, Rexp = 0.029, χ2 = 1.440 | Rp = 0.028, Rwp = 0.034, Rexp = 0.029, χ2 = 1.440 |
No. of data points | ? | ? | ? | ? |
No. of parameters | 75 | 75 | 75 | 75 |
No. of restraints | ? | ? | ? | ? |
(PZT0.5-300K_phase3) | (PZT0.5-473K_phase1) | (PZT0.5-473K_phase2) | (PZT0.6-10K_phase1) | |
Crystal data | ||||
Chemical formula | PbZr0.5Ti0.5O3 | PbZr0.5Ti0.5O3 | PbZr0.5Ti0.5O3 | PbZr0.4Ti0.6O3 |
Mr | ? | ? | ? | ? |
Crystal system, space group | Monoclinic, Cm | Tetragonal, P4mm | Monoclinic, Cm | Tetragonal, P4mm |
Temperature (K) | 300 | 473 | 473 | 10 |
a, b, c (Å) | 5.7187 (3), 5.7064 (3), 4.1338 (2) | 4.04655 (1), 4.04655 (1), 4.12200 (2) | 5.7430 (4), 5.7278 (6), 4.1115 (2) | 3.99165 (1), 3.99165 (1), 4.17515 (3) |
α, β, γ (°) | 90, 90.351 (2), 90 | 90, 90, 90 | 90, 90.228 (5), 90 | 90, 90, 90 |
V (Å3) | 134.89 (1) | 67.50 (1) | 135.25 (2) | 66.52 (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 = 0.028, Rwp = 0.034, Rexp = 0.029, χ2 = 1.440 | Rp = 0.021, Rwp = 0.025, Rexp = 0.026, χ2 = 0.922 | Rp = 0.021, Rwp = 0.025, Rexp = 0.026, χ2 = 0.922 | Rp = 0.022, Rwp = 0.027, Rexp = 0.023, χ2 = 1.440 |
No. of data points | ? | ? | ? | ? |
No. of parameters | 75 | 64 | 64 | 59 |
No. of restraints | ? | ? | ? | ? |
(PZT0.6-10K_phase2) | (PZT0.6-300K_phase1) | (PZT0.6-300K_phase2) | (PZT0.6-473K_phase1) | |
Crystal data | ||||
Chemical formula | PbZr0.4Ti0.6O3 | PbZr0.4Ti0.6O3 | PbZr0.4Ti0.6O3 | PbZr0.4Ti0.6O3 |
Mr | ? | ? | ? | ? |
Crystal system, space group | Monoclinic, Cm | Tetragonal, P4mm | Monoclinic, Cm | Tetragonal, P4mm |
Temperature (K) | 10 | 300 | 300 | 473 |
a, b, c (Å) | 5.6545 (3), 5.6460 (3), 4.1662 (2) | 4.00581 (1), 4.00581 (1), 4.15126 (3) | 5.6709 (5), 5.6676 (5), 4.1445 (2) | 4.021611 (9), 4.021611 (9), 4.11980 (2) |
α, β, γ (°) | 90, 90.273 (5), 90 | 90, 90, 90 | 90, 90.181 (5), 90 | 90, 90, 90 |
V (Å3) | 133.01 (1) | 66.61 (1) | 133.21 (2) | 66.63 (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 = 0.022, Rwp = 0.027, Rexp = 0.023, χ2 = 1.440 | Rp = 0.030, Rwp = 0.035, Rexp = 0.037, χ2 = 0.884 | Rp = 0.030, Rwp = 0.035, Rexp = 0.037, χ2 = 0.884 | Rp = 0.025, Rwp = 0.030, Rexp = 0.028, χ2 = 1.124 |
No. of data points | ? | ? | ? | ? |
No. of parameters | 59 | 56 | 56 | 24 |
No. of restraints | ? | ? | ? | ? |
Computer programs: TOPAS Academic.