Neutron powder diffraction refinement of PbZr_1 - xTi_xO₃

Rietveld refinement of different structural models using neutron diffraction data for a series of powders of lead zirconate titanate, PbZr_1 - xTi_xO₃ (PZT), is described. It is found that at all the compositions and temperatures studied the best results include contributions from more than one phase in order to fit the data. Consequently a new phase diagram is proposed.

Computing details

Figures

(PZT0.3-8K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.103	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.4846	Zr1—O1^xi	1.9999
Pb1—O1^ii	2.4846	Zr1—O1^x	1.9999
Pb1—O1^iii	2.4846	Zr1—O1	1.9999
Pb1—O1^iv	2.7718	Zr1—O1^xii	2.132
Pb1—O1^v	2.7718	Zr1—O1^xiii	2.132
Pb1—O1^vi	2.7718	Zr1—O1^xiv	2.132
Pb1—O1^vii	3.0961	Ti1—O1^xi	1.9999
Pb1—O1^viii	3.0961	Ti1—O1^x	1.9999
Pb1—O1^ix	3.0961	Ti1—O1	1.9999
Pb1—O1	3.3630	Ti1—O1^xii	2.132
Pb1—O1^x	3.3630	Ti1—O1^xiii	2.132
Pb1—O1^xi	3.3630	Ti1—O1^xiv	2.132
O1—Zr1—O1^xi	97.3648	O1—Zr1—O1^xiii	89.91
O1—Zr1—O1^xiv	169.27	O1—Zr1—O1^xii	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.

(PZT0.3-8K_phase2) Lead zirconate titanate

Crystal data

PbZr0.7Ti0.3O3	V = 138.00 (1) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.103	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Geometric parameters (Å, º)

Pb1—O1^i	2.5936	Zr1—O2^x	2.030
Pb1—O1^ii	2.9244	Zr1—O2^xi	2.030
Pb1—O1^iii	2.9244	Zr1—O1^i	1.983
Pb1—O1^iv	3.2432	Zr1—O1^xii	2.132
Pb1—O2^v	2.4117	Zr1—O2	2.100
Pb1—O2^vi	2.4117	Zr1—O2^i	2.100
Pb1—O2^vii	2.8176	Ti1—O2^x	2.030
Pb1—O2^viii	2.8176	Ti1—O2^xi	2.030
Pb1—O2^i	3.0677	Ti1—O1^i	1.983
Pb1—O2	3.0677	Ti1—O1^xii	2.132
Pb1—O2^iii	3.4292	Ti1—O2	2.100
Pb1—O2^ix	3.4292	Ti1—O2^i	2.100
O1—Zr1—O2	94.3988	O2—Zr1—O2^x	165.8213
O1—Zr1—O2^x	98.0437	O2—Zr1—O2^i	82.8208
O1^xiii—Zr1—O2	81.3220	O2—Zr1—O2^xi	89.4492
O1^xiii—Zr1—O2^x	85.7856	O2^x—Zr1—O2^xi	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.

(PZT0.3-200K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.742	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.5089	Zr1—O1^xi	2.0021
Pb1—O1^ii	2.5089	Zr1—O1^x	2.0021
Pb1—O1^iii	2.5089	Zr1—O1	2.0021
Pb1—O1^iv	2.8022	Zr1—O1^xii	2.1267
Pb1—O1^v	2.8022	Zr1—O1^xiii	2.1267
Pb1—O1^vi	2.8022	Zr1—O1^xiv	2.1267
Pb1—O1^vii	3.0629	Ti1—O1^xi	2.0021
Pb1—O1^viii	3.0629	Ti1—O1^x	2.0021
Pb1—O1^ix	3.0629	Ti1—O1	2.0021
Pb1—O1	3.3373	Ti1—O1^xii	2.1267
Pb1—O1^x	3.3373	Ti1—O1^xiii	2.1267
Pb1—O1^xi	3.3373	Ti1—O1^xiv	2.1267
O1—Zr1—O1^xi	96.7886	O1—Zr1—O1^xiii	89.63
O1—Zr1—O1^xiv	170.07	O1—Zr1—O1^xii	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.

(PZT0.3-200K_phase2) Lead zirconate titanate

Crystal data

PbZr0.7Ti0.3O3	V = 138.34 (1) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.742	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Geometric parameters (Å, º)

Pb1—O1^i	2.5854	Zr1—O1^i	2.0030
Pb1—O1^ii	2.9247	Zr1—O1^x	2.1150
Pb1—O1^iii	2.9247	Zr1—O2^xi	2.0231
Pb1—O1^iv	3.2525	Zr1—O2^xii	2.0231
Pb1—O2^v	2.4466	Zr1—O2	2.1067
Pb1—O2^vi	2.4466	Zr1—O2^i	2.1067
Pb1—O2^vii	2.8258	Ti1—O1^i	2.0030
Pb1—O2^viii	2.8258	Ti1—O1^x	2.1150
Pb1—O2^i	3.0534	Ti1—O2^xi	2.0231
Pb1—O2	3.0534	Ti1—O2^xii	2.0231
Pb1—O2^iii	3.3960	Ti1—O2	2.1067
Pb1—O2^ix	3.3960	Ti1—O2^i	2.1067
O1—Zr1—O2	93.5837	O2—Zr1—O2^xi	166.7183
O1—Zr1—O2^xi	98.0760	O2—Zr1—O2^i	83.3934
O1^xiii—Zr1—O2	81.3360	O2—Zr1—O2^xii	89.5265
O1^xiii—Zr1—O2^xi	86.5095	O2^xi—Zr1—O2^xii	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.

(PZT0.3-300K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 2.372	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.5310	Zr1—O1^xi	2.0020
Pb1—O1^ii	2.5310	Zr1—O1^x	2.0020
Pb1—O1^iii	2.5310	Zr1—O1	2.0020
Pb1—O1^iv	2.8426	Zr1—O1^xii	2.1230
Pb1—O1^v	2.8426	Zr1—O1^xiii	2.1230
Pb1—O1^vi	2.8426	Zr1—O1^xiv	2.1230
Pb1—O1^vii	3.0202	Ti1—O1^xi	2.0020
Pb1—O1^viii	3.0202	Ti1—O1^x	2.0020
Pb1—O1^ix	3.0202	Ti1—O1	2.0020
Pb1—O1	3.3130	Ti1—O1^xii	2.1230
Pb1—O1^x	3.3130	Ti1—O1^xiii	2.1230
Pb1—O1^xi	3.3130	Ti1—O1^xiv	2.1230
O1—Zr1—O1^xi	96.2345	O1—Zr1—O1^xiii	89.98
O1—Zr1—O1^xiv	172.6319	O1—Zr1—O1^xii	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.

(PZT0.3-300K_phase2) Lead zirconate titanate

Crystal data

PbZr0.7Ti0.3O3	V = 138.62 (1) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 2.372	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Geometric parameters (Å, º)

Pb1—O1^i	2.4345	Zr1—O1^i	2.0486
Pb1—O1^ii	2.9424	Zr1—O1^x	2.0829
Pb1—O1^iii	2.9424	Zr1—O2^xi	2.0040
Pb1—O1^iv	3.4057	Zr1—O2^xii	2.0040
Pb1—O2^v	2.5650	Zr1—O2	2.1192
Pb1—O2^vi	2.5650	Zr1—O2^i	2.1192
Pb1—O2^vii	3.0249	Ti1—O1^i	2.0486
Pb1—O2^viii	3.0249	Ti1—O1^x	2.0829
Pb1—O2^i	2.8290	Ti1—O2^xi	2.0040
Pb1—O2	2.8290	Ti1—O2^xii	2.0040
Pb1—O2^iii	3.2767	Ti1—O2	2.1192
Pb1—O2^ix	3.2767	Ti1—O2^i	2.1192
O1—Zr1—O2	86.1162	O2—Zr1—O2^xi	171.1402
O1—Zr1—O2^xiii	92.4629	O2—Zr1—O2^i	81.3023
O1^xiv—Zr1—O2	83.4033	O2—Zr1—O2^xii	90.0950
O1^xiv—Zr1—O2^xi	93.5590	O2^xi—Zr1—O2^xii	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.

(PZT0.4-10K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.416	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.4865	Zr1—O1^xi	1.987
Pb1—O1^ii	2.4865	Zr1—O1^x	1.987
Pb1—O1^iii	2.4865	Zr1—O1	1.987
Pb1—O1^iv	2.7902	Zr1—O1^xii	2.121
Pb1—O1^v	2.7902	Zr1—O1^xiii	2.121
Pb1—O1^vi	2.7902	Zr1—O1^xiv	2.121
Pb1—O1^vii	3.0458	Ti1—O1^xi	1.987
Pb1—O1^viii	3.0458	Ti1—O1^x	1.987
Pb1—O1^ix	3.0458	Ti1—O1	1.987
Pb1—O1	3.3328	Ti1—O1^xii	2.121
Pb1—O1^x	3.3328	Ti1—O1^xiii	2.121
Pb1—O1^xi	3.3328	Ti1—O1^xiv	2.121
O1—Zr1—O1^xi	96.9008	O1—Zr1—O1^xiii	89.97
O1—Zr1—O1^xiv	169.86	O1—Zr1—O1^xii	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.

(PZT0.4-10K_phase2) Lead zirconate titanate

Crystal data

PbZr0.6Ti0.4O3	V = 136.11 (1) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.416	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Geometric parameters (Å, º)

Pb1—O1^i	2.6103	Zr1—O2^x	2.040
Pb1—O1^ii	2.9089	Zr1—O2^xi	2.040
Pb1—O1^iii	2.9089	Zr1—O1^i	1.973
Pb1—O1^iv	3.2022	Zr1—O1^xii	2.124
Pb1—O2^v	2.4202	Zr1—O2	2.063
Pb1—O2^vi	2.4202	Zr1—O2^i	2.063
Pb1—O2^vii	2.7794	Ti1—O2^x	2.040
Pb1—O2^viii	2.7794	Ti1—O2^xi	2.040
Pb1—O2^i	3.0699	Ti1—O1^i	1.973
Pb1—O2	3.0699	Ti1—O1^xii	2.124
Pb1—O2^iii	3.3956	Ti1—O2	2.040
Pb1—O2^ix	3.3956	Ti1—O2^i	2.040
O1—Zr1—O2	94.7267	O2—Zr1—O2^x	167.2245
O1—Zr1—O2^x	97.0219	O2—Zr1—O2^i	84.4316
O1^xiii—Zr1—O2	82.2195	O2—Zr1—O2^xi	89.6055
O1^xiii—Zr1—O2^x	85.7908	O2^x—Zr1—O2^xi	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.

(PZT0.4-300K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.988	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.536	Zr1—O1^xi	2.006
Pb1—O1^ii	2.536	Zr1—O1^x	2.006
Pb1—O1^iii	2.536	Zr1—O1	2.006
Pb1—O1^iv	2.9144	Zr1—O1^xii	2.094
Pb1—O1^v	2.9144	Zr1—O1^xiii	2.094
Pb1—O1^vi	2.9144	Zr1—O1^xiv	2.094
Pb1—O1^vii	2.9144	Ti1—O1^xi	2.006
Pb1—O1^viii	2.9144	Ti1—O1^x	2.006
Pb1—O1^ix	2.9144	Ti1—O1	2.006
Pb1—O1	3.2778	Ti1—O1^xii	2.094
Pb1—O1^x	3.2778	Ti1—O1^xiii	2.094
Pb1—O1^xi	3.2778	Ti1—O1^xiv	2.094
O1—Zr1—O1^xi	95.3801	O1—Zr1—O1^xiii	90.0742
O1—Zr1—O1^xiv	171.89	O1—Zr1—O1^xii	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.

(PZT0.4-300K_phase2) Lead zirconate titanate

Crystal data

PbZr0.6Ti0.4O3	V = 136.70 (1) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.988	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Geometric parameters (Å, º)

Pb1—O1^i	2.613	Zr1—O2^x	2.005
Pb1—O1^ii	2.9115	Zr1—O2^xi	2.005
Pb1—O1^iii	2.9115	Zr1—O1^i	1.972
Pb1—O1^iv	3.2045	Zr1—O1^xii	2.131
Pb1—O2^v	2.4890	Zr1—O2	2.098
Pb1—O2^vi	2.4890	Zr1—O2^i	2.098
Pb1—O2^vii	2.8124	Ti1—O2^x	2.005
Pb1—O2^viii	2.8124	Ti1—O2^xi	2.005
Pb1—O2^i	3.0267	Ti1—O1^i	1.972
Pb1—O2	3.0267	Ti1—O1^xii	2.131
Pb1—O2^iii	3.3279	Ti1—O2	2.098
Pb1—O2^ix	3.3279	Ti1—O2^i	2.098
O1—Zr1—O2	92.4661	O2—Zr1—O2^x	169.3352
O1—Zr1—O2^x	96.6765	O2—Zr1—O2^i	84.3706
O1^xiii—Zr1—O2	82.8310	O2—Zr1—O2^xi	89.7456
O1^xiii—Zr1—O2^x	87.6235	O2^x—Zr1—O2^xi	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.

(PZT0.4-473K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.850	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.6104	Zr1—O1^xi	2.0335
Pb1—O1^ii	2.6104	Zr1—O1^x	2.0335
Pb1—O1^iii	2.6104	Zr1—O1	2.0335
Pb1—O1^iv	2.9067	Zr1—O1^xii	2.0607
Pb1—O1^v	2.9067	Zr1—O1^xiii	2.0607
Pb1—O1^vi	2.9067	Zr1—O1^xiv	2.0607
Pb1—O1^vii	2.9068	Ti1—O1^xi	2.0335
Pb1—O1^viii	2.9068	Ti1—O1^x	2.0335
Pb1—O1^ix	2.9068	Ti1—O1	2.0335
Pb1—O1	3.1933	Ti1—O1^xii	2.0607
Pb1—O1^x	3.1933	Ti1—O1^xiii	2.0607
Pb1—O1^xi	3.1933	Ti1—O1^xiv	2.0607
O1—Zr1—O1^xi	93.1521	O1—Zr1—O1^xiii	90.1568
O1—Zr1—O1^xiv	175.3555	O1—Zr1—O1^xii	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.

(PZT0.4-473K_phase2) Lead zirconate titanate

Crystal data

PbZr0.6Ti0.4O3	V = 136.92 (2) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.850	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.6486	Zr1—O1^i	2.017
Pb1—O1^ii	2.9117	Zr1—O1^x	2.109
Pb1—O1^iii	2.9117	Zr1—O2^xi	1.945
Pb1—O1^iv	3.1614	Zr1—O2^xii	1.945
Pb1—O2^v	2.5518	Zr1—O2	2.163
Pb1—O2^vi	2.5518	Zr1—O2^i	2.163
Pb1—O2^vii	2.8023	Ti1—O1^i	2.017
Pb1—O2^viii	2.8023	Ti1—O1^x	2.109
Pb1—O2^i	3.0186	Ti1—O2^xi	1.945
Pb1—O2	3.0186	Ti1—O2^xii	1.945
Pb1—O2^iii	3.2570	Ti1—O2	2.163
Pb1—O2^ix	3.2570	Ti1—O2^i	2.163
O1—Zr1—O2	87.8268	O2—Zr1—O2^xi	168.6545
O1—Zr1—O2^xi	97.6390	O2—Zr1—O2^i	80.8252
O1^xiii—Zr1—O2	81.5672	O2—Zr1—O2^xii	89.4191
O1^xiii—Zr1—O2^xi	91.3353	O2^xi—Zr1—O2^xii	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.

(PZT0.4-573K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.082	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.6565	Zr1—O1^xi	2.023
Pb1—O1^ii	2.6565	Zr1—O1^x	2.023
Pb1—O1^iii	2.6565	Zr1—O1	2.023
Pb1—O1^iv	2.9044	Zr1—O1^xii	2.072
Pb1—O1^v	2.9044	Zr1—O1^xiii	2.072
Pb1—O1^vi	2.9044	Zr1—O1^xiv	2.072
Pb1—O1^vii	2.9045	Ti1—O1^xi	2.023
Pb1—O1^viii	2.9045	Ti1—O1^x	2.023
Pb1—O1^ix	2.9045	Ti1—O1	2.023
Pb1—O1	3.1422	Ti1—O1^xii	2.072
Pb1—O1^x	3.1422	Ti1—O1^xiii	2.072
Pb1—O1^xi	3.1422	Ti1—O1^xiv	2.072
O1—Zr1—O1^xi	92.9656	O1—Zr1—O1^xiii	90.0299
O1—Zr1—O1^xiv	175.6607	O1—Zr1—O1^xii	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.

(PZT0.4-573K_phase2) Lead zirconate titanate

Crystal data

PbZr0.6Ti0.4O3	V = 136.86 (1) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.082	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.619 (1)	Zr1—O1^i	2.08 (5)
Pb1—O1^ii	2.905 (1)	Zr1—O1^x	2.02 (5)
Pb1—O1^iii	2.905 (1)	Zr1—O2^xi	2.11 (2)
Pb1—O1^iv	3.176 (1)	Zr1—O2^xii	2.11 (2)
Pb1—O2^v	2.85 (2)	Zr1—O2	1.99 (2)
Pb1—O2^vi	2.85 (2)	Zr1—O2^i	1.99 (2)
Pb1—O2^vii	2.94 (2)	Ti1—O1^i	2.08 (5)
Pb1—O2^viii	2.94 (2)	Ti1—O1^x	2.02 (5)
Pb1—O2^i	2.84 (3)	Ti1—O2^xi	2.11 (2)
Pb1—O2	2.84 (3)	Ti1—O2^xii	2.11 (2)
Pb1—O2^iii	2.94 (2)	Ti1—O2	1.99 (2)
Pb1—O2^ix	2.94 (2)	Ti1—O2^i	1.99 (2)
O1—Zr1—O2	83.9134	O2—Zr1—O2^xi	175.4784
O1—Zr1—O2^xi	91.5733	O2—Zr1—O2^i	89.2005
O1^xiii—Zr1—O2	88.2753	O2—Zr1—O2^xii	90.0513
O1^xiii—Zr1—O2^xi	96.1597	O2^xi—Zr1—O2^xii	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.

(PZT0.45-10K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.988	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.4842	Zr1—O1^xi	1.9851
Pb1—O1^ii	2.4842	Zr1—O1^x	1.9851
Pb1—O1^iii	2.4842	Zr1—O1	1.9851
Pb1—O1^iv	3.0184	Zr1—O1^xii	2.1091
Pb1—O1^v	3.0184	Zr1—O1^xiii	2.1091
Pb1—O1^vi	3.0184	Zr1—O1^xiv	2.1091
Pb1—O1^vii	2.8025	Ti1—O1^xi	1.9851
Pb1—O1^viii	2.8025	Ti1—O1^x	1.9851
Pb1—O1^ix	2.8025	Ti1—O1	1.9851
Pb1—O1	3.3209	Ti1—O1^xii	2.1091
Pb1—O1^x	3.3209	Ti1—O1^xiii	2.1091
Pb1—O1^xi	3.3209	Ti1—O1^xiv	2.1091
O1—Zr1—O1^xi	96.4872	O1—Zr1—O1^xiii	89.7796
O1—Zr1—O1^xiv	170.3602	O1—Zr1—O1^xii	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.

(PZT0.45-10K_phase2) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.988	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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

Geometric parameters (Å, º)

Pb1—O2	2.5485	Zr1—O1^x	2.029
Pb1—O2^i	2.5485	Zr1—O2^xi	2.0295
Pb1—O2^ii	2.5485	Zr1—O2^xii	2.0295
Pb1—O2^iii	2.5485	Zr1—O2^xiii	2.0295
Pb1—O1	2.8938	Zr1—O2^xiv	2.0295
Pb1—O1^iv	2.8938	Zr1—O1^xi	2.091
Pb1—O1^i	2.8938	Ti1—O1^x	2.029
Pb1—O1^v	2.8938	Ti1—O2^xi	2.0295
Pb1—O2^vi	3.2744	Ti1—O2^xii	2.0295
Pb1—O2^vii	3.2744	Ti1—O2^xiii	2.0295
Pb1—O2^viii	3.2744	Ti1—O2^xiv	2.0295
Pb1—O2^ix	3.2744	Ti1—O1^xi	2.091
O1^x—Zr1^xi—O2^xi	93.7013	O2^xi—Zr1^xi—O2^xiii	172.5973
O1^xi—Zr1^xi—O2^xi	86.2987	O2^xi—Zr1^xi—O2^xii	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.

(PZT0.45-10K_phase3) Lead zirconate titanate

Crystal data

PbZr0.55Ti0.45O3	V = 135.36 (2) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.988	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O2^i	2.3995	Zr1—O2^x	2.005
Pb1—O2^ii	2.3995	Zr1—O2^xi	2.005
Pb1—O2^iii	2.7591	Zr1—O1^v	1.956
Pb1—O2^iv	2.7591	Zr1—O1^xii	2.142
Pb1—O2^v	3.0898	Zr1—O2	2.091
Pb1—O2	3.0898	Zr1—O2^v	2.091
Pb1—O2^vi	3.4161	Ti1—O2^x	2.005
Pb1—O2^vii	3.4161	Ti1—O2^xi	2.005
Pb1—O1^v	2.6429	Ti1—O1^v	1.956
Pb1—O1^viii	2.9021	Ti1—O1^xii	2.142
Pb1—O1^vi	2.9021	Ti1—O2	2.091
Pb1—O1^ix	3.1544	Ti1—O2^v	2.091
O1—Zr1—O2	95.1972	O2—Zr1—O2^x	165.9864
O1—Zr1—O2^x	97.3284	O2—Zr1—O2^v	83.2833
O1^xiii—Zr1—O2	82.0690	O2—Zr1—O2^xi	89.3357
O1^xiii—Zr1—O2^x	85.1328	O2^x—Zr1—O2^xi	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.

(PZT0.45-200K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.690	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.5155	Zr1—O1^xi	1.9955
Pb1—O1^ii	2.5155	Zr1—O1^x	1.9955
Pb1—O1^iii	2.5155	Zr1—O1	1.9955
Pb1—O1^iv	2.8593	Zr1—O1^xii	2.0940
Pb1—O1^v	2.8593	Zr1—O1^xiii	2.0940
Pb1—O1^vi	2.8593	Zr1—O1^xiv	2.0940
Pb1—O1^vii	2.9559	Ti1—O1^xi	1.9955
Pb1—O1^viii	2.9559	Ti1—O1^x	1.9955
Pb1—O1^ix	2.9559	Ti1—O1	1.9955
Pb1—O1	3.2863	Ti1—O1^xii	2.0940
Pb1—O1^x	3.2863	Ti1—O1^xiii	2.0940
Pb1—O1^xi	3.2863	Ti1—O1^xiv	2.0940
O1—Zr1—O1^xi	95.5737	O1—Zr1—O1^xiii	91.8045
O1—Zr1—O1^xiv	170.9093	O1—Zr1—O1^xii	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.

(PZT0.45-200K_phase2) Lead zirconate titanate

Crystal data

PbZr0.55Ti0.45O3	V = 135.67 (1) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.690	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.7120	Zr1—O1^i	2.0189
Pb1—O1^ii	2.8976	Zr1—O1^x	2.0828
Pb1—O1^iii	2.8976	Zr1—O2^xi	1.9594
Pb1—O1^iv	3.0951	Zr1—O2^xii	1.9594
Pb1—O2^v	2.4169	Zr1—O2	2.1305
Pb1—O2^vi	2.4169	Zr1—O2^i	2.1305
Pb1—O2^vii	2.7337	Ti1—O1^i	2.0189
Pb1—O2^viii	2.7337	Ti1—O1^x	2.0828
Pb1—O2^i	3.1162	Ti1—O2^xi	1.9594
Pb1—O2	3.1162	Ti1—O2^xii	1.9594
Pb1—O2^iii	3.3994	Ti1—O2	2.1305
Pb1—O2^ix	3.3994	Ti1—O2^i	2.1305
O1—Zr1—O2	93.3555	O2—Zr1—O2^xi	168.1242
O1—Zr1—O2^xi	95.9307	O2—Zr1—O2^i	82.5119
O1^xiii—Zr1—O2	83.5982	O2—Zr1—O2^xii	89.5568
O1^xiii—Zr1—O2^xi	86.7557	O2^xi—Zr1—O2^xii	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.

(PZT0.45-300K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.877	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.5338	Zr1—O1^xi	1.9730
Pb1—O1^ii	2.5338	Zr1—O1^x	1.9730
Pb1—O1^iii	2.5338	Zr1—O1	1.9730
Pb1—O1^iv	2.9068	Zr1—O1^xii	2.1217
Pb1—O1^v	2.9068	Zr1—O1^xiii	2.1217
Pb1—O1^vi	2.9068	Zr1—O1^xiv	2.1217
Pb1—O1^vii	2.9067	Ti1—O1^xi	1.9730
Pb1—O1^viii	2.9067	Ti1—O1^x	1.9730
Pb1—O1^ix	2.9067	Ti1—O1	1.9730
Pb1—O1	3.2660	Ti1—O1^xii	2.1217
Pb1—O1^x	3.2660	Ti1—O1^xiii	2.1217
Pb1—O1^xi	3.2660	Ti1—O1^xiv	2.1217
O1—Zr1—O1^xi	96.7946	O1—Zr1—O1^xiii	89.8039
O1—Zr1—O1^xiv	169.6416	O1—Zr1—O1^xii	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.

(PZT0.45-300K_phase2) Lead zirconate titanate

Crystal data

PbZr0.55Ti0.45O3	V = 135.81 (1) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.877	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.7165	Zr1—O1^i	2.0300
Pb1—O1^ii	2.8980	Zr1—O1^x	2.0660
Pb1—O1^iii	2.8980	Zr1—O2^xi	1.9993
Pb1—O1^iv	3.0951	Zr1—O2^xii	1.9993
Pb1—O2^v	2.4717	Zr1—O2	2.0814
Pb1—O2^vi	2.4717	Zr1—O2^i	2.0814
Pb1—O2^vii	2.7320	Ti1—O1^i	2.0300
Pb1—O2^viii	2.7320	Ti1—O1^x	2.0660
Pb1—O2^i	3.1001	Ti1—O2^xi	1.9993
Pb1—O2	3.1001	Ti1—O2^xii	1.9993
Pb1—O2^iii	3.3411	Ti1—O2	2.0814
Pb1—O2^ix	3.3411	Ti1—O2^i	2.0814
O1—Zr1—O2	93.1094	O2—Zr1—O2^xi	172.4234
O1—Zr1—O2^xi	93.6118	O2—Zr1—O2^i	86.1346
O1^xiii—Zr1—O2	85.8236	O2—Zr1—O2^xii	90.0116
O1^xiii—Zr1—O2^xi	87.3933	O2^xi—Zr1—O2^xii	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.

(PZT0.45-473K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 2.465	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O2	2.630	Zr1—O1^x	1.907
Pb1—O2^i	2.630	Zr1—O2^xi	2.0482
Pb1—O2^ii	2.630	Zr1—O2^xii	2.0482
Pb1—O2^iii	2.630	Zr1—O2^xiii	2.0482
Pb1—O1	2.8873	Zr1—O2^xiv	2.0482
Pb1—O1^iv	2.8873	Zr1—O1^xi	2.202
Pb1—O1^i	2.8873	Ti1—O1^x	1.907
Pb1—O1^v	2.8873	Ti1—O2^xi	2.0482
Pb1—O2^vi	3.175	Ti1—O2^xii	2.0482
Pb1—O2^vii	3.175	Ti1—O2^xiii	2.0482
Pb1—O2^viii	3.175	Ti1—O2^xiv	2.0482
Pb1—O2^ix	3.175	Ti1—O1^xi	2.202
O1^x—Zr1^xi—O2^xi	97.1683	O2^xi—Zr1^xi—O2^xiii	165.6635
O1^xi—Zr1^xi—O2^xi	82.8317	O2^xi—Zr1^xi—O2^xii	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.

(PZT0.45-473K_phase2) Lead zirconate titanate

Crystal data

PbZr0.55Ti0.45O3	V = 136.04 (1) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 2.465	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O2^i	2.5447	Zr1—O2^x	2.0042
Pb1—O2^ii	2.5447	Zr1—O2^xi	2.0042
Pb1—O2^iii	2.8501	Zr1—O1^v	2.037
Pb1—O2^iv	2.8501	Zr1—O1^xii	2.056
Pb1—O2^v	2.9658	Zr1—O2	2.0833
Pb1—O2	2.9658	Zr1—O2^v	2.0833
Pb1—O2^vi	3.2521	Ti1—O2^x	2.0042
Pb1—O2^vii	3.2521	Ti1—O2^xi	2.0042
Pb1—O1^v	2.6326	Ti1—O1^v	2.037
Pb1—O1^viii	2.8993	Ti1—O1^xii	2.056
Pb1—O1^vi	2.8993	Ti1—O2	2.0833
Pb1—O1^ix	3.1567	Ti1—O2^v	2.0833
O1—Zr1—O2	91.1381	O2—Zr1—O2^x	172.5365
O1—Zr1—O2^x	94.3477	O2—Zr1—O2^v	84.9192
O1^xiii—Zr1—O2	85.1670	O2—Zr1—O2^xi	89.9094
O1^xiii—Zr1—O2^x	89.0448	O2^x—Zr1—O2^xi	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.

(PZT0.45-623K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 0.689	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O2	2.865	Zr1—O1^x	2.039
Pb1—O2^i	2.865	Zr1—O2^xi	2.0397
Pb1—O2^ii	2.865	Zr1—O2^xii	2.0397
Pb1—O2^iii	2.865	Zr1—O2^xiii	2.0397
Pb1—O1	2.8834	Zr1—O2^xiv	2.0397
Pb1—O1^iv	2.8834	Zr1—O1^xi	2.049
Pb1—O1^i	2.8834	Ti1—O1^x	2.039
Pb1—O1^v	2.8834	Ti1—O2^xi	2.0397
Pb1—O2^vi	2.909	Ti1—O2^xii	2.0397
Pb1—O2^vii	2.909	Ti1—O2^xiii	2.0397
Pb1—O2^viii	2.909	Ti1—O2^xiv	2.0397
Pb1—O2^ix	2.909	Ti1—O1^xi	2.049
O1^x—Zr1^xi—O2^xi	91.7115	O2^xi—Zr1^xi—O2^xiii	176.5769
O1^xi—Zr1^xi—O2^xi	88.2885	O2^xi—Zr1^xi—O2^xii	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.

(PZT0.45-623K_phase2) Lead zirconate titanate

Crystal data

PbZr0.55Ti0.45O3	V = 136.13 (1) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 0.689	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Geometric parameters (Å, º)

Pb1—O2^i	2.745	Zr1—O2^x	2.082
Pb1—O2^ii	2.745	Zr1—O2^xi	2.082
Pb1—O2^iii	3.069	Zr1—O1^v	2.052
Pb1—O2^iv	3.069	Zr1—O1^xii	2.024
Pb1—O2^v	2.717	Zr1—O2	2.009
Pb1—O2	2.717	Zr1—O2^v	2.009
Pb1—O2^vi	3.045	Ti1—O2^x	2.082
Pb1—O2^vii	3.045	Ti1—O2^xi	2.082
Pb1—O1^v	2.6126	Ti1—O1^v	2.052
Pb1—O1^viii	2.9022	Ti1—O1^xii	2.024
Pb1—O1^vi	2.9022	Ti1—O2	2.009
Pb1—O1^ix	3.1704	Ti1—O2^v	2.009
O1—Zr1—O2	87.2392	O2—Zr1—O2^x	174.6926
O1—Zr1—O2^x	88.2823	O2—Zr1—O2^v	90.0201
O1^xiii—Zr1—O2	91.7231	O2—Zr1—O2^xi	90.0218
O1^xiii—Zr1—O2^x	92.7045	O2^x—Zr1—O2^xi	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.

(PZT0.48-13K_phase1) Lead zirconate titanate

Crystal data

PbZr0.52Ti0.48O3	V = 134.57 (1) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 2.250	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.6565	Zr1—O1^i	1.9884
Pb1—O1^ii	2.8812	Zr1—O1^x	2.1455
Pb1—O1^iii	2.8812	Zr1—O2^xi	2.0397
Pb1—O1^iv	3.1025	Zr1—O2^xii	2.0397
Pb1—O2^v	2.4876	Zr1—O2	2.0091
Pb1—O2^vi	2.4876	Zr1—O2^i	2.0091
Pb1—O2^vii	2.6882	Ti1—O1^i	1.9884
Pb1—O2^viii	2.6882	Ti1—O1^x	2.1455
Pb1—O2^i	3.1339	Ti1—O2^xi	2.0397
Pb1—O2	3.1339	Ti1—O2^xii	2.0397
Pb1—O2^iii	3.3270	Ti1—O2	2.0091
Pb1—O2^ix	3.3270	Ti1—O2^i	2.0091
O1—Zr1—O2	94.2820	O2—Zr1—O2^xi	170.4793
O1—Zr1—O2^xi	95.2044	O2—Zr1—O2^i	88.7360
O1^xiii—Zr1—O2	84.0578	O2—Zr1—O2^xii	89.7519
O1^xiii—Zr1—O2^xi	86.4366	O2^xi—Zr1—O2^xii	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.

(PZT0.48-13K_phase2) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 2.250	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.4780	Zr1—O1^xi	2.0076
Pb1—O1^ii	2.4780	Zr1—O1^x	2.0076
Pb1—O1^iii	2.4780	Zr1—O1	2.0076
Pb1—O1^iv	2.7764	Zr1—O1^xii	2.0806
Pb1—O1^v	2.7764	Zr1—O1^xiii	2.0806
Pb1—O1^vi	2.7764	Zr1—O1^xiv	2.0806
Pb1—O1^vii	3.0464	Ti1—O1^xi	2.0076
Pb1—O1^viii	3.0464	Ti1—O1^x	2.0076
Pb1—O1^ix	3.0464	Ti1—O1	2.0076
Pb1—O1	3.3287	Ti1—O1^xii	2.0806
Pb1—O1^x	3.3287	Ti1—O1^xiii	2.0806
Pb1—O1^xi	3.3287	Ti1—O1^xiv	2.0806
O1—Zr1—O1^xi	94.5791	O1—Zr1—O1^xiii	90.2265
O1—Zr1—O1^xiv	172.6931	O1—Zr1—O1^xii	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.

(PZT0.48-13K_phase3) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 2.250	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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

Geometric parameters (Å, º)

Pb1—O2	2.5041	Zr1—O1^x	1.7737
Pb1—O2^i	2.5041	Zr1—O2^xi	2.0624
Pb1—O2^ii	2.5041	Zr1—O2^xii	2.0624
Pb1—O2^iii	2.5041	Zr1—O2^xiii	2.0624
Pb1—O1	2.9011	Zr1—O2^xiv	2.0624
Pb1—O1^iv	2.9011	Zr1—O1^xi	2.3734
Pb1—O1^i	2.9011	Ti1—O1^x	1.7737
Pb1—O1^v	2.9011	Ti1—O2^xi	2.0624
Pb1—O2^vi	3.3491	Ti1—O2^xii	2.0624
Pb1—O2^vii	3.3491	Ti1—O2^xiii	2.0624
Pb1—O2^viii	3.3491	Ti1—O2^xiv	2.0624
Pb1—O2^ix	3.3491	Ti1—O1^xi	2.3734
O1^x—Zr1^xi—O2^xi	101.3656	O2^xi—Zr1^xi—O2^xiii	157.2687
O1^xi—Zr1^xi—O2^xi	78.6344	O2^xi—Zr1^xi—O2^xii	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.

(PZT0.48-300K_phase1) Lead zirconate titanate

Crystal data

PbZr0.52Ti0.48O3	V = 135.16 (1) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.277	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.7087	Zr1—O1^i	1.9264
Pb1—O1^ii	2.8816	Zr1—O1^x	2.2027
Pb1—O1^iii	2.8816	Zr1—O2^xi	2.0301
Pb1—O1^iv	3.0608	Zr1—O2^xii	2.0301
Pb1—O2^v	2.5283	Zr1—O2	2.0375
Pb1—O2^vi	2.5283	Zr1—O2^i	2.0375
Pb1—O2^vii	2.7116	Ti1—O1^i	1.9264
Pb1—O2^viii	2.7116	Ti1—O1^x	2.2027
Pb1—O2^i	3.1078	Ti1—O2^xi	2.0301
Pb1—O2	3.1078	Ti1—O2^xii	2.0301
Pb1—O2^iii	3.2812	Ti1—O2	2.0375
Pb1—O2^ix	3.2812	Ti1—O2^i	2.0375
O1—Zr1—O2	95.2463	O2—Zr1—O2^xi	168.1782
O1—Zr1—O2^xi	96.4275	O2—Zr1—O2^i	87.5082
O1^xiii—Zr1—O2	83.1695	O2—Zr1—O2^xii	89.5730
O1^xiii—Zr1—O2^xi	85.1103	O2^xi—Zr1—O2^xii	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.

(PZT0.48-300K_phase2) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.277	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.5266	Zr1—O1^xi	2.0262
Pb1—O1^ii	2.5266	Zr1—O1^x	2.0262
Pb1—O1^iii	2.5266	Zr1—O1	2.0262
Pb1—O1^iv	2.9088	Zr1—O1^xii	2.0543
Pb1—O1^v	2.9088	Zr1—O1^xiii	2.0543
Pb1—O1^vi	2.9088	Zr1—O1^xiv	2.0543
Pb1—O1^vii	2.9088	Ti1—O1^xi	2.0262
Pb1—O1^viii	2.9088	Ti1—O1^x	2.0262
Pb1—O1^ix	2.9088	Ti1—O1	2.0262
Pb1—O1	3.2742	Ti1—O1^xii	2.0543
Pb1—O1^x	3.2742	Ti1—O1^xiii	2.0543
Pb1—O1^xi	3.2742	Ti1—O1^xiv	2.0543
O1—Zr1—O1^xi	92.5580	O1—Zr1—O1^xiii	90.3350
O1—Zr1—O1^xiv	175.8704	O1—Zr1—O1^xii	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.

(PZT0.48-300K_phase3) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.277	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O2	2.5723	Zr1—O1^x	1.9485
Pb1—O2^i	2.5723	Zr1—O2^xi	2.0284
Pb1—O2^ii	2.5723	Zr1—O2^xii	2.0284
Pb1—O2^iii	2.5723	Zr1—O2^xiii	2.0284
Pb1—O1	2.8824	Zr1—O2^xiv	2.0284
Pb1—O1^iv	2.8824	Zr1—O1^xi	2.1969
Pb1—O1^i	2.8824	Ti1—O1^x	1.9485
Pb1—O1^v	2.8824	Ti1—O2^xi	2.0284
Pb1—O2^vi	3.2526	Ti1—O2^xii	2.0284
Pb1—O2^vii	3.2526	Ti1—O2^xiii	2.0284
Pb1—O2^viii	3.2526	Ti1—O2^xiv	2.0284
Pb1—O2^ix	3.2526	Ti1—O1^xi	2.1969
O1^x—Zr1^xi—O2^xi	95.7033	O2^xi—Zr1^xi—O2^xiii	168.5993
O1^xi—Zr1^xi—O2^xi	84.2997	O2^xi—Zr1^xi—O2^xii	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.

(PZT0.48-473K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 0.865	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O2	2.6339	Zr1—O1^x	1.9398
Pb1—O2^i	2.6339	Zr1—O2^xi	2.0339
Pb1—O2^ii	2.6339	Zr1—O2^xii	2.0339
Pb1—O2^iii	2.6339	Zr1—O2^xiii	2.0339
Pb1—O1	2.8828	Zr1—O2^xiv	2.0339
Pb1—O1^iv	2.8828	Zr1—O1^xi	2.1804
Pb1—O1^i	2.8828	Ti1—O1^x	1.9398
Pb1—O1^v	2.8828	Ti1—O2^xi	2.0339
Pb1—O2^vi	3.1693	Ti1—O2^xii	2.0339
Pb1—O2^vii	3.1693	Ti1—O2^xiii	2.0339
Pb1—O2^viii	3.1693	Ti1—O2^xiv	2.0339
Pb1—O2^ix	3.1693	Ti1—O1^xi	2.1804
O1^x—Zr1^xi—O2^xi	95.0509	O2^xi—Zr1^xi—O2^xiii	169.8982
O1^xi—Zr1^xi—O2^xi	84.9491	O2^xi—Zr1^xi—O2^xii	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.

(PZT0.48-473K_phase2) Lead zirconate titanate

Crystal data

PbZr0.52Ti0.48O3	V = 135.62 (1) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 0.865	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.6754	Zr1—O1^i	2.0265
Pb1—O1^ii	2.8853	Zr1—O1^x	2.0817
Pb1—O1^iii	2.8853	Zr1—O2^xi	2.1141
Pb1—O1^iv	3.0979	Zr1—O2^xii	2.1141
Pb1—O2^v	2.5832	Zr1—O2	1.9573
Pb1—O2^vi	2.5832	Zr1—O2^i	1.9573
Pb1—O2^vii	2.8329	Ti1—O1^i	2.0265
Pb1—O2^viii	2.8329	Ti1—O1^x	2.0817
Pb1—O2^i	2.9758	Ti1—O2^xi	2.1141
Pb1—O2	2.9758	Ti1—O2^xii	2.1141
Pb1—O2^iii	3.2105	Ti1—O2	1.9573
Pb1—O2^ix	3.2105	Ti1—O2^i	1.9573
O1—Zr1—O2	95.0456	O2—Zr1—O2^xi	173.8528
O1—Zr1—O2^xi	90.1705	O2—Zr1—O2^i	92.8318
O1^xiii—Zr1—O2	89.1136	O2—Zr1—O2^xii	89.9407
O1^xiii—Zr1—O2^xi	85.4423	O2^xi—Zr1—O2^xii	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.

(PZT0.48-623K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 0.706	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O2	2.7473	Zr1—O1^x	2.0040
Pb1—O2^i	2.7473	Zr1—O2^xi	2.0368
Pb1—O2^ii	2.7473	Zr1—O2^xii	2.0368
Pb1—O2^iii	2.7473	Zr1—O2^xiii	2.0368
Pb1—O1	2.8815	Zr1—O2^xiv	2.0368
Pb1—O1^iv	2.8815	Zr1—O1^xi	2.0833
Pb1—O1^i	2.8815	Ti1—O1^x	2.0040
Pb1—O1^v	2.8815	Ti1—O2^xi	2.0368
Pb1—O2^vi	3.0273	Ti1—O2^xii	2.0368
Pb1—O2^vii	3.0273	Ti1—O2^xiii	2.0368
Pb1—O2^viii	3.0273	Ti1—O2^xiv	2.0368
Pb1—O2^ix	3.0273	Ti1—O1^xi	2.0833
O1^x—Zr1^xi—O2^xi	92.5303	O2^xi—Zr1^xi—O2^xiii	174.9395
O1^xi—Zr1^xi—O2^xi	87.4697	O2^xi—Zr1^xi—O2^xii	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.

(PZT0.48-623K_phase2) Lead zirconate titanate

Crystal data

PbZr0.52Ti0.48O3	V = 135.82 (1) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 0.706	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Geometric parameters (Å, º)

Pb1—O1^i	2.671	Zr1—O1^i	1.288
Pb1—O1^ii	2.893	Zr1—O1^x	2.960
Pb1—O1^iii	2.893	Zr1—O2^xi	1.964
Pb1—O1^iv	3.120	Zr1—O2^xii	1.964
Pb1—O2^v	2.841	Zr1—O2	2.319
Pb1—O2^vi	2.841	Zr1—O2^i	2.319
Pb1—O2^vii	2.918	Ti1—O1^i	1.288
Pb1—O2^viii	2.918	Ti1—O1^x	2.960
Pb1—O2^i	2.860	Ti1—O2^xi	1.964
Pb1—O2	2.860	Ti1—O2^xii	1.964
Pb1—O2^iii	2.936	Ti1—O2	2.319
Pb1—O2^ix	2.936	Ti1—O2^i	2.319
O1—Zr1—O2	86.8797	O2—Zr1—O2^xi	143.5683
O1—Zr1—O2^xi	120.9978	O2—Zr1—O2^i	73.5706
O1^xiii—Zr1—O2	67.0049	O2—Zr1—O2^xii	84.2892
O1^xiii—Zr1—O2^xi	77.8928	O2^xi—Zr1—O2^xii	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.

(PZT0.5-10K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.440	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.4802	Zr1—O1^xi	2.0733
Pb1—O1^ii	2.4802	Zr1—O1^x	2.0733
Pb1—O1^iii	2.4802	Zr1—O1	2.0733
Pb1—O1^iv	2.7814	Zr1—O1^xii	2.0088
Pb1—O1^v	2.7814	Zr1—O1^xiii	2.0088
Pb1—O1^vi	2.7814	Zr1—O1^xiv	2.0088
Pb1—O1^vii	3.0425	Ti1—O1^xi	2.0733
Pb1—O1^viii	3.0425	Ti1—O1^x	2.0733
Pb1—O1^ix	3.0425	Ti1—O1	2.0733
Pb1—O1	3.3237	Ti1—O1^xii	2.0088
Pb1—O1^x	3.3237	Ti1—O1^xiii	2.0088
Pb1—O1^xi	3.3237	Ti1—O1^xiv	2.0088
O1—Zr1—O1^xi	91.2311	O1—Zr1—O1^xiii	90.4007
O1—Zr1—O1^xiv	177.9509	O1—Zr1—O1^xii	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.

(PZT0.5-10K_phase2) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.440	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O2	2.5379	Zr1—O1^x	1.909
Pb1—O2^i	2.5379	Zr1—O2^xi	2.0292
Pb1—O2^ii	2.5379	Zr1—O2^xii	2.0292
Pb1—O2^iii	2.5379	Zr1—O2^xiii	2.0292
Pb1—O1	2.8714	Zr1—O2^xiv	2.0292
Pb1—O1^iv	2.8714	Zr1—O1^xi	2.256
Pb1—O1^i	2.8714	Ti1—O1^x	1.909
Pb1—O1^v	2.8714	Ti1—O2^xi	2.0292
Pb1—O2^vi	3.2966	Ti1—O2^xii	2.0292
Pb1—O2^vii	3.2966	Ti1—O2^xiii	2.0292
Pb1—O2^viii	3.2966	Ti1—O2^xiv	2.0292
Pb1—O2^ix	3.2966	Ti1—O1^xi	2.256
O1^x—Zr1^xi—O2^xi	98.1297	O2^xi—Zr1^xi—O2^xiii	163.7407
O1^xi—Zr1^xi—O2^xi	81.8704	O2^xi—Zr1^xi—O2^xii	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.

(PZT0.5-10K_phase3) Lead zirconate titanate

Crystal data

PbZr0.5Ti0.5O3	V = 134.53 (1) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.440	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O2^i	2.4660	Zr1—O2^x	2.0205
Pb1—O2^ii	2.4660	Zr1—O2^xi	2.0205
Pb1—O2^iii	2.6512	Zr1—O1^v	1.9144
Pb1—O2^iv	2.6512	Zr1—O1^xii	2.2378
Pb1—O2^v	3.1870	Zr1—O2	2.0343
Pb1—O2	3.1870	Zr1—O2^v	2.0343
Pb1—O2^vi	3.3583	Ti1—O2^x	2.0205
Pb1—O2^vii	3.3583	Ti1—O2^xi	2.0205
Pb1—O1^v	2.6991	Ti1—O1^v	1.9144
Pb1—O1^viii	2.8803	Ti1—O1^xii	2.2378
Pb1—O1^vi	2.8803	Ti1—O2	2.0343
Pb1—O1^ix	3.0589	Ti1—O2^v	2.0343
O1—Zr1—O2	96.5723	O2—Zr1—O2^x	166.1214
O1—Zr1—O2^x	97.2390	O2—Zr1—O2^v	87.8089
O1^xiii—Zr1—O2	82.2014	O2—Zr1—O2^xi	89.2632
O1^xiii—Zr1—O2^x	83.9614	O2^x—Zr1—O2^xi	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.

(PZT0.5-300K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.440	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O1^i	2.4799	Zr1—O1^xi	2.0514
Pb1—O1^ii	2.4799	Zr1—O1^x	2.0514
Pb1—O1^iii	2.4799	Zr1—O1	2.0514
Pb1—O1^iv	2.9183	Zr1—O1^xii	2.0336
Pb1—O1^v	2.9183	Zr1—O1^xiii	2.0336
Pb1—O1^vi	2.9183	Zr1—O1^xiv	2.0336
Pb1—O1^vii	2.9182	Ti1—O1^xi	2.0514
Pb1—O1^viii	2.9182	Ti1—O1^x	2.0514
Pb1—O1^ix	2.9182	Ti1—O1	2.0514
Pb1—O1	3.3278	Ti1—O1^xii	2.0336
Pb1—O1^x	3.3278	Ti1—O1^xiii	2.0336
Pb1—O1^xi	3.3278	Ti1—O1^xiv	2.0336
O1—Zr1—O1^xi	92.8934	O1—Zr1—O1^xiii	90.3843
O1—Zr1—O1^xiv	175.3734	O1—Zr1—O1^xii	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.

(PZT0.5-300K_phase2) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.440	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O2	2.5776	Zr1—O1^x	1.9759
Pb1—O2^i	2.5776	Zr1—O2^xi	2.0240
Pb1—O2^ii	2.5776	Zr1—O2^xii	2.0240
Pb1—O2^iii	2.5776	Zr1—O2^xiii	2.0240
Pb1—O1	2.8769	Zr1—O2^xiv	2.0240
Pb1—O1^iv	2.8769	Zr1—O1^xi	2.1719
Pb1—O1^i	2.8769	Ti1—O1^x	1.9759
Pb1—O1^v	2.8769	Ti1—O2^xi	2.0240
Pb1—O2^vi	3.2440	Ti1—O2^xii	2.0240
Pb1—O2^vii	3.2440	Ti1—O2^xiii	2.0240
Pb1—O2^viii	3.2440	Ti1—O2^xiv	2.0240
Pb1—O2^ix	3.2440	Ti1—O1^xi	2.1719
O1^x—Zr1^xi—O2^xi	95.1167	O2^xi—Zr1^xi—O2^xiii	169.7667
O1^xi—Zr1^xi—O2^xi	84.8833	O2^xi—Zr1^xi—O2^xii	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.

(PZT0.5-300K_phase3) Lead zirconate titanate

Crystal data

PbZr0.5Ti0.5O3	V = 134.89 (1) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.440	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O2^i	2.5105	Zr1—O2^x	2.0560
Pb1—O2^ii	2.5105	Zr1—O2^xi	2.0560
Pb1—O2^iii	2.7130	Zr1—O1^v	1.9044
Pb1—O2^iv	2.7130	Zr1—O1^xii	2.2294
Pb1—O2^v	3.1113	Zr1—O2	2.0097
Pb1—O2	3.1113	Zr1—O2^v	2.0097
Pb1—O2^vi	3.2990	Ti1—O2^x	2.0560
Pb1—O2^vii	3.2990	Ti1—O2^xi	2.0560
Pb1—O1^v	2.6910	Ti1—O1^v	1.9044
Pb1—O1^viii	2.8807	Ti1—O1^xii	2.2294
Pb1—O1^vi	2.8807	Ti1—O2	2.0097
Pb1—O1^ix	3.0701	Ti1—O2^v	2.0097
O1—Zr1—O2	96.9039	O2—Zr1—O2^x	166.9430
O1—Zr1—O2^x	96.1524	O2—Zr1—O2^v	88.9084
O1^xiii—Zr1—O2	83.1933	O2—Zr1—O2^xi	89.3839
O1^xiii—Zr1—O2^x	83.7507	O2^x—Zr1—O2^xi	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.

(PZT0.5-473K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 0.922	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O2	2.6305	Zr1—O1^x	1.9672
Pb1—O2^i	2.6305	Zr1—O2^xi	2.0292
Pb1—O2^ii	2.6305	Zr1—O2^xii	2.0292
Pb1—O2^iii	2.6305	Zr1—O2^xiii	2.0292
Pb1—O1	2.8791	Zr1—O2^xiv	2.0292
Pb1—O1^iv	2.8791	Zr1—O1^xi	2.1548
Pb1—O1^i	2.8791	Ti1—O1^x	1.9672
Pb1—O1^v	2.8791	Ti1—O2^xi	2.0292
Pb1—O2^vi	3.1705	Ti1—O2^xii	2.0292
Pb1—O2^vii	3.1705	Ti1—O2^xiii	2.0292
Pb1—O2^viii	3.1705	Ti1—O2^xiv	2.0292
Pb1—O2^ix	3.1705	Ti1—O1^xi	2.1548
O1^x—Zr1^xi—O2^xi	94.3723	O2^xi—Zr1^xi—O2^xiii	171.2555
O1^xi—Zr1^xi—O2^xi	85.6277	O2^xi—Zr1^xi—O2^xii	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.

(PZT0.5-473K_phase2) Lead zirconate titanate

Crystal data

PbZr0.5Ti0.5O3	V = 135.25 (2) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 0.922	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O2^i	2.5372	Zr1—O2^x	2.092
Pb1—O2^ii	2.5372	Zr1—O2^xi	2.092
Pb1—O2^iii	2.7811	Zr1—O1^v	1.973
Pb1—O2^iv	2.7811	Zr1—O1^xii	2.140
Pb1—O2^v	3.0335	Zr1—O2	1.973
Pb1—O2	3.0335	Zr1—O2^v	1.973
Pb1—O2^vi	3.2458	Ti1—O2^x	2.092
Pb1—O2^vii	3.2458	Ti1—O2^xi	2.092
Pb1—O1^v	2.7107	Ti1—O1^v	1.973
Pb1—O1^viii	2.8837	Ti1—O1^xii	2.140
Pb1—O1^vi	2.8837	Ti1—O2	1.973
Pb1—O1^ix	3.0611	Ti1—O2^v	1.973
O1—Zr1—O2	95.1871	O2—Zr1—O2^x	172.2376
O1—Zr1—O2^x	92.5733	O2—Zr1—O2^v	89.2271
O1^xiii—Zr1—O2	86.8021	O2—Zr1—O2^xi	89.8992
O1^xiii—Zr1—O2^x	85.4481	O2^x—Zr1—O2^xi	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.

(PZT0.6-10K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.440	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O2	2.5276	Zr1—O1^x	1.9529
Pb1—O2^i	2.5276	Zr1—O2^xi	2.0071
Pb1—O2^ii	2.5276	Zr1—O2^xii	2.0071
Pb1—O2^iii	2.5276	Zr1—O2^xiii	2.0071
Pb1—O1	2.8595	Zr1—O2^xiv	2.0071
Pb1—O1^iv	2.8595	Zr1—O1^xi	2.2222
Pb1—O1^i	2.8595	Ti1—O1^x	1.9529
Pb1—O1^v	2.8595	Ti1—O2^xi	2.0071
Pb1—O2^vi	3.2969	Ti1—O2^xii	2.0071
Pb1—O2^vii	3.2969	Ti1—O2^xiii	2.0071
Pb1—O2^viii	3.2969	Ti1—O2^xiv	2.0071
Pb1—O2^ix	3.2969	Ti1—O1^xi	2.2222
O1^x—Zr1^xi—O2^xi	96.0934	O2^xi—Zr1^xi—O2^xiii	167.8133
O1^xi—Zr1^xi—O2^xi	83.9067	O2^xi—Zr1^xi—O2^xii	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.

(PZT0.6-10K_phase2) Lead zirconate titanate

Crystal data

PbZr0.4Ti0.6O3	V = 133.01 (1) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.440	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Geometric parameters (Å, º)

Pb1—O2^i	2.4804	Zr1—O2^x	2.0237
Pb1—O2^ii	2.4804	Zr1—O2^xi	2.0237
Pb1—O2^iii	2.5757	Zr1—O1^v	1.9738
Pb1—O2^iv	2.5757	Zr1—O1^xii	2.1925
Pb1—O2^v	3.2492	Zr1—O2	1.9933
Pb1—O2	3.2492	Zr1—O2^v	1.9933
Pb1—O2^vi	3.3394	Ti1—O2^x	2.0237
Pb1—O2^vii	3.3394	Ti1—O2^xi	2.0237
Pb1—O1^v	2.7649	Ti1—O1^v	1.9738
Pb1—O1^viii	2.8581	Ti1—O1^xii	2.1925
Pb1—O1^vi	2.8581	Ti1—O2	1.9933
Pb1—O1^ix	2.9565	Ti1—O2^v	1.9933
O1—Zr1—O2	96.3106	O2—Zr1—O2^x	168.0898
O1—Zr1—O2^x	95.5944	O2—Zr1—O2^v	89.5736
O1^xiii—Zr1—O2	83.9161	O2—Zr1—O2^xi	89.4665
O1^xiii—Zr1—O2^x	84.1776	O2^x—Zr1—O2^xi	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.

(PZT0.6-300K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 0.884	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O2	2.5619	Zr1—O1^x	1.9947
Pb1—O2^i	2.5619	Zr1—O2^xi	2.0090
Pb1—O2^ii	2.5619	Zr1—O2^xii	2.0090
Pb1—O2^iii	2.5619	Zr1—O2^xiii	2.0090
Pb1—O1	2.8611	Zr1—O2^xiv	2.0090
Pb1—O1^iv	2.8611	Zr1—O1^xi	2.1566
Pb1—O1^i	2.8611	Ti1—O1^x	1.9947
Pb1—O1^v	2.8611	Ti1—O2^xi	2.0090
Pb1—O2^vi	3.2455	Ti1—O2^xii	2.0090
Pb1—O2^vii	3.2455	Ti1—O2^xiii	2.0090
Pb1—O2^viii	3.2455	Ti1—O2^xiv	2.0090
Pb1—O2^ix	3.2455	Ti1—O1^xi	2.1566
O1^x—Zr1^xi—O2^xi	94.4561	O2^xi—Zr1^xi—O2^xiii	171.0878
O1^xi—Zr1^xi—O2^xi	85.5439	O2^xi—Zr1^xi—O2^xii	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.

(PZT0.6-300K_phase2) Lead zirconate titanate

Crystal data

PbZr0.4Ti0.6O3	V = 133.21 (2) Å^3
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

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 0.884	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Geometric parameters (Å, º)

Pb1—O2^i	2.5267	Zr1—O2^x	2.0580
Pb1—O2^ii	2.5267	Zr1—O2^xi	2.0580
Pb1—O2^iii	2.6032	Zr1—O1^v	2.0256
Pb1—O2^iv	2.6032	Zr1—O1^xii	2.1217
Pb1—O2^v	3.2040	Zr1—O2	1.9609
Pb1—O2	3.2040	Zr1—O2^v	1.9609
Pb1—O2^vi	3.2760	Ti1—O2^x	2.0580
Pb1—O2^vii	3.2760	Ti1—O2^xi	2.0580
Pb1—O1^v	2.8057	Ti1—O1^v	2.0256
Pb1—O1^viii	2.8602	Ti1—O1^xii	2.1217
Pb1—O1^vi	2.8602	Ti1—O2	1.9609
Pb1—O1^ix	2.9168	Ti1—O2^v	1.9609
O1—Zr1—O2	95.6305	O2—Zr1—O2^x	171.8215
O1—Zr1—O2^x	92.1638	O2—Zr1—O2^v	91.9819
O1^xiii—Zr1—O2	87.2631	O2—Zr1—O2^xi	89.7099
O1^xiii—Zr1—O2^x	84.8252	O2^x—Zr1—O2^xi	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.

(PZT0.6-473K_phase1) Lead zirconate titanate

Crystal data

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) Å^3	Specimen preparation: Prepared at 1173 K

Data collection

HRPD, ISIS diffractometer	Scan method: time of flight
Radiation source: Neutron	2θfixed = 168
Specimen mounting: packed powder	Distance from source to specimen: 10 mm
Data collection mode: reflection	Distance from specimen to detector: 110 mm

Refinement

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
χ^2 = 1.124	Background function: polynomial
? data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Geometric parameters (Å, º)

Pb1—O2	2.6154	Zr1—O1^x	2.0139
Pb1—O2^i	2.6154	Zr1—O2^xi	2.0135
Pb1—O2^ii	2.6154	Zr1—O2^xii	2.0135
Pb1—O2^iii	2.6154	Zr1—O2^xiii	2.0135
Pb1—O1	2.8627	Zr1—O2^xiv	2.0135
Pb1—O1^iv	2.8627	Zr1—O1^xi	2.1059
Pb1—O1^i	2.8627	Ti1—O1^x	2.0139
Pb1—O1^v	2.8627	Ti1—O2^xi	2.0135
Pb1—O2^vi	3.1675	Ti1—O2^xii	2.0135
Pb1—O2^vii	3.1675	Ti1—O2^xiii	2.0135
Pb1—O2^viii	3.1675	Ti1—O2^xiv	2.0135
Pb1—O2^ix	3.1675	Ti1—O1^xi	2.1059
O1^x—Zr1^xi—O2^xi	92.9638	O2^xi—Zr1^xi—O2^xiii	174.0725
O1^xi—Zr1^xi—O2^xi	87.0362	O2^xi—Zr1^xi—O2^xii	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.