Anomalous X-ray diffraction study of Pr-substituted BaCeO3 − δ

Basbus, J.F.; Caneiro, A.; Suescun, L.; Lamas, D.G.; Mogni, L.V.

doi:10.1107/S2052520615010203

Anomalous X-ray diffraction study of Pr-substituted BaCeO_3 − δ

J. F. Basbus, A. Caneiro, L. Suescun, D. G. Lamas and L. V. Mogni

The effect of Pr doping on the crystal structure and site occupancy was studied for the nominally synthesized BaCe_1 − xPr_xO_3 − δ (x = 0, 0.2, 0.4, 0.6 and 0.8) perovskites using anomalous X-ray powder diffraction (AXRD) data and Rietveld analysis. Crystal structure parameters were accurately determined using 10 000 eV photons, and the Pr occupancy was refined using data collected with 5962 eV photons, close to the Pr L_III absorption edge. BaCe_1 − xPr_xO_3 − δ crystallizes in the Pnma (No. 62) space group for all x values. Pr cations are mainly located at the Ce sites (perovskites B site), but a small fraction of them increasingly substitute some of the Ba ions at the A site as Pr content increases. The Pr doping introduces electronic defects (Pr⁺³/Pr⁺⁴) and oxygen vacancies needed for H₂O incorporation and H-ionic conductivity. A decrease in the orthorhombic distortion would produce the opposite effects on the electronic and ionic mobility. The electronic mobility should increase due to an improvement in the overlap of the (Ce/Pr)4f–O2p orbital, while the proton mobility should decrease as a consequence of a larger hopping distance.

Keywords: anomalous X-ray diffraction; synchrotron X-ray diffraction; electronic and ionic mobility; proton conductor; solid oxide fuel cells.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520615010203/zb5046sup1.cif Contains datablocks text, x_=_0_Model_II_10000_eV, x_=_0_Model_II_5962_eV, x_=_0.2_Model_I_10000_eV, x_=_0.2_Model_I_5962_eV, x_=_0.2_Model_II_10000_eV, x_=_0.2_Model_II_5962_eV, x_=_0.2_Model_III_10000_eV, x_=_0.2_Model_III_5962_eV, x_=_0.4_Model_I_10000_eV, x_=_0.4_Model_I_5962_eV, x_=_0.4_Model_II_10000_eV, x_=_0.4_Model_II_5962_eV, x_=_0.4_Model_III_10000_eV, x_=_0.4_Model_III_5962_eV, x_=_0.6_Model_I_10000_eV, x_=_0.6_Model_I_5962_eV, x_=_0.6_Model_II_10000_eV, x_=_0.6_Model_II_5962_eV, x_=_0.6_Model_III_10000_eV, x_=_0.6_Model_III_5962_eV, x_=_0.8_Model_I_10000_eV, x_=_0.8_Model_I_5962_eV, x_=_0.8_Model_II_10000_eV, x_=_0.8_Model_II_5962_eV, x_=_0.8_Model_III_10000_eV, x_=_0.8_Model_III_5962_eV
	Zip compressed file https://doi.org/10.1107/S2052520615010203/zb5046sup2.zip CIF including powder diffraction data
	Portable Document Format (PDF) file https://doi.org/10.1107/S2052520615010203/zb5046sup3.pdf Tables listing all the results of the Rietveld fit

Computing details top

Figures top

(x_=_0_Model_II_10000_eV) top

Crystal data top

BaCeO₃	V = 340.31 (1) Å³
M_r = 325.46	Z = 4
Orthorhombic, Pnma	D_x = 6.352 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 1.240143 Å
a = 6.21664 (7) Å	T = 298 K
b = 8.77789 (9) Å	?, ? × ? × ? mm
c = 6.23629 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

BaCeO₃	V = 340.31 (1) Å³
M_r = 325.46	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 1.240143 Å
a = 6.21664 (7) Å	T = 298 K
b = 8.77789 (9) Å	?, ? × ? × ? mm
c = 6.23629 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ba	0.0166 (1)	0.25	−0.0043 (1)	0.67 (1)
Ce	0	0	0.5	0.31 (1)
O1	−0.021 (1)	0.25	0.428 (1)	0.70 (5)*
O2	0.278 (1)	0.039 (1)	0.723 (1)	0.70 (5)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	1.02 (1)	0.81 (1)	0.19 (1)	0.0000	0.0000	0.0000
Ce	0.25 (1)	0.54 (2)	0.16 (1)	0.0000	0.0000	0.0000

(x_=_0_Model_II_5962_eV) top

Crystal data top

BaCeO₃	V = 340.31 (1) Å³
M_r = 325.46	Z = 4
Orthorhombic, Pnma	D_x = 6.352 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 2.079602 Å
a = 6.21664 (7) Å	T = 298 K
b = 8.77789 (9) Å	?, ? × ? × ? mm
c = 6.23629 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

BaCeO₃	V = 340.31 (1) Å³
M_r = 325.46	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 2.079602 Å
a = 6.21664 (7) Å	T = 298 K
b = 8.77789 (9) Å	?, ? × ? × ? mm
c = 6.23629 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ba	0.0166 (1)	0.25	−0.0043 (1)	0.67 (1)
Ce	0	0	0.5	0.31 (1)
O1	−0.021 (1)	0.25	0.428 (1)	0.70 (5)*
O2	0.278 (1)	0.039 (1)	0.723 (1)	0.70 (5)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	1.02 (1)	0.81 (1)	0.19 (1)	0.0000	0.0000	0.0000
Ce	0.25 (1)	0.54 (2)	0.16 (1)	0.0000	0.0000	0.0000

(x_=_0.2_Model_I_10000_eV) top

Crystal data top

Ba_0.83Ce_0.95O₃Pr_0.17	V = 339.18 (1) Å³
M_r = 319.05	Z = 4
Orthorhombic, Pnma	D_x = 6.247 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 1.240143 Å
a = 6.21025 (7) Å	T = 298 K
b = 8.76826 (9) Å	?, ? × ? × ? mm
c = 6.22886 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

Ba_0.83Ce_0.95O₃Pr_0.17	V = 339.18 (1) Å³
M_r = 319.05	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 1.240143 Å
a = 6.21025 (7) Å	T = 298 K
b = 8.76826 (9) Å	?, ? × ? × ? mm
c = 6.22886 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0153 (1)	0.25	−0.0049 (1)	1.16 (1)	0.83
Pr	0.0153 (1)	0.25	−0.0049 (1)	1.16 (1)	0.17
Ce	0	0	0.5	0.20 (1)	0.95
O1	−0.015 (1)	0.25	0.428 (1)	2.01 (5)*
O2	0.265 (1)	0.049 (1)	0.729 (1)	2.01 (5)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	1.29 (1)	1.15 (1)	1.04 (1)	0.0000	0.0000	0.0000
Pr	1.29 (1)	1.15 (1)	1.04 (1)	0.0000	0.0000	0.0000
Ce	0.11 (3)	0.30 (2)	0.18 (1)	0.0000	0.0000	0.0000

(x_=_0.2_Model_I_5962_eV) top

Crystal data top

Ba_0.83Ce_0.95O₃Pr_0.17	V = 339.18 (1) Å³
M_r = 319.05	Z = 4
Orthorhombic, Pnma	D_x = 6.247 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 2.079411 Å
a = 6.21025 (7) Å	T = 298 K
b = 8.76826 (9) Å	?, ? × ? × ? mm
c = 6.22886 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

Ba_0.83Ce_0.95O₃Pr_0.17	V = 339.18 (1) Å³
M_r = 319.05	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 2.079411 Å
a = 6.21025 (7) Å	T = 298 K
b = 8.76826 (9) Å	?, ? × ? × ? mm
c = 6.22886 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0153 (1)	0.25	−0.0049 (1)	1.16 (1)	0.83
Pr	0.0153 (1)	0.25	−0.0049 (1)	1.16 (1)	0.17
Ce	0	0	0.5	0.20 (1)	0.95
O1	−0.015 (1)	0.25	0.428 (1)	2.01 (5)*
O2	0.265 (1)	0.049 (1)	0.729 (1)	2.01 (5)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	1.29 (1)	1.15 (1)	1.04 (1)	0.0000	0.0000	0.0000
Pr	1.29 (1)	1.15 (1)	1.04 (1)	0.0000	0.0000	0.0000
Ce	0.11 (3)	0.30 (2)	0.18 (1)	0.0000	0.0000	0.0000

(x_=_0.2_Model_II_10000_eV) top

Crystal data top

BaCe_0.8O₃Pr_0.2	V = 339.18 (1) Å³
M_r = 325.62	Z = 4
Orthorhombic, Pnma	D_x = 6.377 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 1.240143 Å
a = 6.21025 (7) Å	T = 298 K
b = 8.76826 (9) Å	?, ? × ? × ? mm
c = 6.22886 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

BaCe_0.8O₃Pr_0.2	V = 339.18 (1) Å³
M_r = 325.62	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 1.240143 Å
a = 6.21025 (7) Å	T = 298 K
b = 8.76826 (9) Å	?, ? × ? × ? mm
c = 6.22886 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0152 (1)	0.25	−0.0045 (1)	0.91 (1)
Ce	0	0	0.5	0.43 (1)	0.8
Pr	0	0	0.5	0.43 (1)	0.2
O1	−0.017 (1)	0.25	0.428 (1)	0.32 (3)*
O2	0.268 (1)	0.049 (1)	0.725 (1)	0.32 (3)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	1.11 (4)	0.82 (1)	0.80 (2)	0.0000	0.0000	0.0000
Ce	0.25 (3)	0.62 (2)	0.42 (2)	0.0000	0.0000	0.0000
Pr	0.25 (3)	0.62 (2)	0.42 (2)	0.0000	0.0000	0.0000

(x_=_0.2_Model_II_5962_eV) top

Crystal data top

BaCe_0.8O₃Pr_0.2	V = 339.18 (1) Å³
M_r = 325.62	Z = 4
Orthorhombic, Pnma	D_x = 6.377 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 2.079411 Å
a = 6.21025 (7) Å	T = 298 K
b = 8.76826 (9) Å	?, ? × ? × ? mm
c = 6.22886 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

BaCe_0.8O₃Pr_0.2	V = 339.18 (1) Å³
M_r = 325.62	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 2.079411 Å
a = 6.21025 (7) Å	T = 298 K
b = 8.76826 (9) Å	?, ? × ? × ? mm
c = 6.22886 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0152 (1)	0.25	−0.0045 (1)	0.91 (1)
Ce	0	0	0.5	0.43 (1)	0.8
Pr	0	0	0.5	0.43 (1)	0.2
O1	−0.017 (1)	0.25	0.428 (1)	0.32 (3)*
O2	0.268 (1)	0.049 (1)	0.725 (1)	0.32 (3)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	1.11 (4)	0.82 (1)	0.80 (2)	0.0000	0.0000	0.0000
Ce	0.25 (3)	0.62 (2)	0.42 (2)	0.0000	0.0000	0.0000
Pr	0.25 (3)	0.62 (2)	0.42 (2)	0.0000	0.0000	0.0000

(x_=_0.2_Model_III_10000_eV) top

Crystal data top

BaCe_0.8O₃Pr_0.2	V = 339.18 (1) Å³
M_r = 325.62	Z = 4
Orthorhombic, Pnma	D_x = 6.371 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 1.240143 Å
a = 6.21025 (7) Å	T = 298 K
b = 8.76826 (9) Å	?, ? × ? × ? mm
c = 6.22886 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

BaCe_0.8O₃Pr_0.2	V = 339.18 (1) Å³
M_r = 325.62	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 1.240143 Å
a = 6.21025 (7) Å	T = 298 K
b = 8.76826 (9) Å	?, ? × ? × ? mm
c = 6.22886 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0152 (1)	0.25	−0.0047 (2)	0.67 (1)	0.999 (1)
Pr1	0.0152 (1)	0.25	−0.0047 (2)	0.67 (1)	0.001 (1)
Ce	0	0	0.5	0.37 (2)	0.799 (1)
Pr2	0	0	0.5	0.37 (2)	0.199 (1)
O1	−0.017 (1)	0.25	0.424 (1)	0.57 (8)*
O2	0.267 (1)	0.046 (1)	0.730 (1)	0.57 (8)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	0.94 (2)	0.61 (1)	0.45 (1)	0.0000	0.0000	0.0000
Pr1	0.94 (2)	0.61 (1)	0.45 (1)	0.0000	0.0000	0.0000
Ce	0.39 (1)	0.43 (1)	0.28 (2)	0.0000	0.0000	0.0000
Pr2	0.39 (1)	0.43 (1)	0.28 (2)	0.0000	0.0000	0.0000

(x_=_0.2_Model_III_5962_eV) top

Crystal data top

BaCe_0.8O₃Pr_0.2	V = 339.18 (1) Å³
M_r = 325.62	Z = 4
Orthorhombic, Pnma	D_x = 6.371 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 2.079411 Å
a = 6.21025 (7) Å	T = 298 K
b = 8.76826 (9) Å	?, ? × ? × ? mm
c = 6.22886 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

BaCe_0.8O₃Pr_0.2	V = 339.18 (1) Å³
M_r = 325.62	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 2.079411 Å
a = 6.21025 (7) Å	T = 298 K
b = 8.76826 (9) Å	?, ? × ? × ? mm
c = 6.22886 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0152 (1)	0.25	−0.0047 (2)	0.67 (1)	0.999 (1)
Pr1	0.0152 (1)	0.25	−0.0047 (2)	0.67 (1)	0.001 (1)
Ce	0	0	0.5	0.37 (2)	0.799 (1)
Pr2	0	0	0.5	0.37 (2)	0.199 (1)
O1	−0.017 (1)	0.25	0.424 (1)	0.57 (8)*
O2	0.267 (1)	0.046 (1)	0.730 (1)	0.57 (8)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	0.94 (2)	0.61 (1)	0.45 (1)	0.0000	0.0000	0.0000
Pr1	0.94 (2)	0.61 (1)	0.45 (1)	0.0000	0.0000	0.0000
Ce	0.39 (1)	0.43 (1)	0.28 (2)	0.0000	0.0000	0.0000
Pr2	0.39 (1)	0.43 (1)	0.28 (2)	0.0000	0.0000	0.0000

(x_=_0.4_Model_I_10000_eV) top

Crystal data top

Ba_0.71Ce_0.92O₃Pr_0.29	V = 338.28 (1) Å³
M_r = 315.28	Z = 4
Orthorhombic, Pnma	D_x = 6.190 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 1.240143 Å
a = 6.20345 (7) Å	T = 298 K
b = 8.75952 (9) Å	?, ? × ? × ? mm
c = 6.22537 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

Ba_0.71Ce_0.92O₃Pr_0.29	V = 338.28 (1) Å³
M_r = 315.28	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 1.240143 Å
a = 6.20345 (7) Å	T = 298 K
b = 8.75952 (9) Å	?, ? × ? × ? mm
c = 6.22537 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0144 (1)	0.25	−0.0044 (1)	1.37 (1)	0.71
Pr	0.0144 (1)	0.25	−0.0044 (1)	1.37 (1)	0.29
Ce	0	0	0.5	0.29 (2)	0.92
O1	−0.016 (1)	0.25	0.424 (1)	1.37 (2)*
O2	0.273 (1)	0.043 (1)	0.726 (1)	1.37 (2)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	1.55 (1)	1.53 (1)	1.03 (1)	0.0000	0.0000	0.0000
Pr	1.55 (1)	1.53 (1)	1.03 (1)	0.0000	0.0000	0.0000
Ce	0.31 (2)	0.35 (1)	0.22 (2)	0.0000	0.0000	0.0000

(x_=_0.4_Model_I_5962_eV) top

Crystal data top

Ba_0.71Ce_0.92O₃Pr_0.29	V = 338.28 (1) Å³
M_r = 315.28	Z = 4
Orthorhombic, Pnma	D_x = 6.190 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 2.079411 Å
a = 6.20345 (7) Å	T = 298 K
b = 8.75952 (9) Å	?, ? × ? × ? mm
c = 6.22537 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

Ba_0.71Ce_0.92O₃Pr_0.29	V = 338.28 (1) Å³
M_r = 315.28	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 2.079411 Å
a = 6.20345 (7) Å	T = 298 K
b = 8.75952 (9) Å	?, ? × ? × ? mm
c = 6.22537 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0144 (1)	0.25	−0.0044 (1)	1.37 (1)	0.71
Pr	0.0144 (1)	0.25	−0.0044 (1)	1.37 (1)	0.29
Ce	0	0	0.5	0.29 (2)	0.92
O1	−0.016 (1)	0.25	0.424 (1)	1.37 (2)*
O2	0.273 (1)	0.043 (1)	0.726 (1)	1.37 (2)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	1.55 (1)	1.53 (1)	1.03 (1)	0.0000	0.0000	0.0000
Pr	1.55 (1)	1.53 (1)	1.03 (1)	0.0000	0.0000	0.0000
Ce	0.31 (2)	0.35 (1)	0.22 (2)	0.0000	0.0000	0.0000

(x_=_0.4_Model_II_10000_eV) top

Crystal data top

BaCe_0.6O₃Pr_0.4	V = 338.28 (1) Å³
M_r = 325.78	Z = 4
Orthorhombic, Pnma	D_x = 6.397 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 1.240143 Å
a = 6.20345 (7) Å	T = 298 K
b = 8.75952 (9) Å	?, ? × ? × ? mm
c = 6.22537 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

BaCe_0.6O₃Pr_0.4	V = 338.28 (1) Å³
M_r = 325.78	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 1.240143 Å
a = 6.20345 (7) Å	T = 298 K
b = 8.75952 (9) Å	?, ? × ? × ? mm
c = 6.22537 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0144 (1)	0.25	−0.0043 (1)	0.94 (1)
Ce	0	0	0.5	0.68 (1)	0.6
Pr	0	0	0.5	0.68 (1)	0.4
O1	−0.017 (1)	0.25	0.425 (1)	0.48 (2)*
O2	0.272 (1)	0.041 (1)	0.727 (1)	0.48 (2)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	1.22 (2)	0.98 (1)	0.62 (1)	0.0000	0.0000	0.0000
Ce	0.55 (1)	0.84 (1)	0.64 (1)	0.0000	0.0000	0.0000
Pr	0.55 (1)	0.84 (1)	0.64 (1)	0.0000	0.0000	0.0000

(x_=_0.4_Model_II_5962_eV) top

Crystal data top

BaCe_0.6O₃Pr_0.4	V = 338.28 (1) Å³
M_r = 325.78	Z = 4
Orthorhombic, Pnma	D_x = 6.397 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 2.079411 Å
a = 6.20345 (7) Å	T = 298 K
b = 8.75952 (9) Å	?, ? × ? × ? mm
c = 6.22537 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

BaCe_0.6O₃Pr_0.4	V = 338.28 (1) Å³
M_r = 325.78	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 2.079411 Å
a = 6.20345 (7) Å	T = 298 K
b = 8.75952 (9) Å	?, ? × ? × ? mm
c = 6.22537 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0144 (1)	0.25	−0.0043 (1)	0.94 (1)
Ce	0	0	0.5	0.68 (1)	0.6
Pr	0	0	0.5	0.68 (1)	0.4
O1	−0.017 (1)	0.25	0.425 (1)	0.48 (2)*
O2	0.272 (1)	0.041 (1)	0.727 (1)	0.48 (2)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	1.22 (2)	0.98 (1)	0.62 (1)	0.0000	0.0000	0.0000
Ce	0.55 (1)	0.84 (1)	0.64 (1)	0.0000	0.0000	0.0000
Pr	0.55 (1)	0.84 (1)	0.64 (1)	0.0000	0.0000	0.0000

(x_=_0.4_Model_III_10000_eV) top

Crystal data top

Ba_0.995Ce_0.597O₃Pr_0.4	V = 338.28 (1) Å³
M_r = 324.52	Z = 4
Orthorhombic, Pnma	D_x = 6.372 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 1.240143 Å
a = 6.20345 (7) Å	T = 298 K
b = 8.75952 (9) Å	?, ? × ? × ? mm
c = 6.22537 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

Ba_0.995Ce_0.597O₃Pr_0.4	V = 338.28 (1) Å³
M_r = 324.52	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 1.240143 Å
a = 6.20345 (7) Å	T = 298 K
b = 8.75952 (9) Å	?, ? × ? × ? mm
c = 6.22537 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0145 (1)	0.25	−0.0044 (1)	0.87 (1)	0.995 (1)
Pr1	0.0145 (1)	0.25	−0.0044 (1)	0.87 (1)	0.005 (1)
Ce	0	0	0.5	0.64 (1)	0.597 (1)
Pr2	0	0	0.5	0.64 (1)	0.394 (1)
O1	−0.015 (1)	0.25	0.427 (1)	0.51 (7)*
O2	0.275 (1)	0.042 (1)	0.726 (1)	0.51 (7)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	1.30 (2)	0.90 (1)	0.39 (1)	0.0000	0.0000	0.0000
Pr1	1.30 (2)	0.90 (1)	0.39 (1)	0.0000	0.0000	0.0000
Ce	0.47 (2)	0.85 (1)	0.61 (2)	0.0000	0.0000	0.0000
Pr2	0.47 (2)	0.85 (1)	0.61 (2)	0.0000	0.0000	0.0000

(x_=_0.4_Model_III_5962_eV) top

Crystal data top

Ba_0.995Ce_0.597O₃Pr_0.4	V = 338.28 (1) Å³
M_r = 324.52	Z = 4
Orthorhombic, Pnma	D_x = 6.372 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 2.079411 Å
a = 6.20345 (7) Å	T = 298 K
b = 8.75952 (9) Å	?, ? × ? × ? mm
c = 6.22537 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

Ba_0.995Ce_0.597O₃Pr_0.4	V = 338.28 (1) Å³
M_r = 324.52	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 2.079411 Å
a = 6.20345 (7) Å	T = 298 K
b = 8.75952 (9) Å	?, ? × ? × ? mm
c = 6.22537 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0145 (1)	0.25	−0.0044 (1)	0.87 (1)	0.995 (1)
Pr1	0.0145 (1)	0.25	−0.0044 (1)	0.87 (1)	0.005 (1)
Ce	0	0	0.5	0.64 (1)	0.597 (1)
Pr2	0	0	0.5	0.64 (1)	0.394 (1)
O1	−0.015 (1)	0.25	0.427 (1)	0.51 (7)*
O2	0.275 (1)	0.042 (1)	0.726 (1)	0.51 (7)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	1.30 (2)	0.90 (1)	0.39 (1)	0.0000	0.0000	0.0000
Pr1	1.30 (2)	0.90 (1)	0.39 (1)	0.0000	0.0000	0.0000
Ce	0.47 (2)	0.85 (1)	0.61 (2)	0.0000	0.0000	0.0000
Pr2	0.47 (2)	0.85 (1)	0.61 (2)	0.0000	0.0000	0.0000

(x_=_0.6_Model_I_10000_eV) top

Crystal data top

Ba_0.625Ce_0.9O₃Pr_0.375	V = 337.27 (1) Å³
M_r = 312.77	Z = 4
Orthorhombic, Pnma	D_x = 6.160 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 1.240143 Å
a = 6.19647 (7) Å	T = 298 K
b = 8.74999 (9) Å	?, ? × ? × ? mm
c = 6.22045 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

Ba_0.625Ce_0.9O₃Pr_0.375	V = 337.27 (1) Å³
M_r = 312.77	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 1.240143 Å
a = 6.19647 (7) Å	T = 298 K
b = 8.74999 (9) Å	?, ? × ? × ? mm
c = 6.22045 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0144 (1)	0.25	−0.0046 (1)	1.12 (2)	0.625
Pr	0.0144 (1)	0.25	−0.0046 (1)	1.12 (2)	0.375
Ce	0	0	0.5	0*	0.90
O1	−0.011 (1)	0.25	0.426 (1)	1.81 (4)*
O2	0.275 (1)	0.044 (1)	0.723 (1)	1.81 (4)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	1.35 (1)	1.42 (1)	0.58 (1)	0.0000	0.0000	0.0000
Pr	1.35 (1)	1.42 (1)	0.58 (1)	0.0000	0.0000	0.0000

(x_=_0.6_Model_I_5962_eV) top

Crystal data top

Ba_0.625Ce_0.9O₃Pr_0.375	V = 337.27 (1) Å³
M_r = 312.77	Z = 4
Orthorhombic, Pnma	D_x = 6.160 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 2.079411 Å
a = 6.19647 (7) Å	T = 298 K
b = 8.74999 (9) Å	?, ? × ? × ? mm
c = 6.22045 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

Ba_0.625Ce_0.9O₃Pr_0.375	V = 337.27 (1) Å³
M_r = 312.77	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 2.079411 Å
a = 6.19647 (7) Å	T = 298 K
b = 8.74999 (9) Å	?, ? × ? × ? mm
c = 6.22045 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0144 (1)	0.25	−0.0046 (1)	1.12 (2)	0.625
Pr	0.0144 (1)	0.25	−0.0046 (1)	1.12 (2)	0.375
Ce	0	0	0.5	0*	0.90
O1	−0.011 (1)	0.25	0.426 (1)	1.81 (4)*
O2	0.275 (1)	0.044 (1)	0.723 (1)	1.81 (4)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	1.35 (1)	1.42 (1)	0.58 (1)	0.0000	0.0000	0.0000
Pr	1.35 (1)	1.42 (1)	0.58 (1)	0.0000	0.0000	0.0000

(x_=_0.6_Model_II_10000_eV) top

Crystal data top

BaCe_0.4O₃Pr_0.6	V = 337.27 (1) Å³
M_r = 325.92	Z = 4
Orthorhombic, Pnma	D_x = 6.419 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 1.240143 Å
a = 6.19647 (7) Å	T = 298 K
b = 8.74999 (9) Å	?, ? × ? × ? mm
c = 6.22045 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

BaCe_0.4O₃Pr_0.6	V = 337.27 (1) Å³
M_r = 325.92	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 1.240143 Å
a = 6.19647 (7) Å	T = 298 K
b = 8.74999 (9) Å	?, ? × ? × ? mm
c = 6.22045 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0146 (1)	0.25	−0.0045 (1)	0.67 (1)
Ce	0	0	0.5	0.37 (1)	0.4
Pr	0	0	0.5	0.37 (1)	0.6
O1	−0.011 (1)	0.25	0.429 (1)	0.47 (2)*
O2	0.275 (1)	0.042 (1)	0.724 (1)	0.47 (2)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	0.92 (2)	0.79 (1)	0.30 (1)	0.0000	0.0000	0.0000
Ce	0.34 (1)	0.55 (1)	0.23 (2)	0.0000	0.0000	0.0000
Pr	0.34 (1)	0.55 (1)	0.23 (2)	0.0000	0.0000	0.0000

(x_=_0.6_Model_II_5962_eV) top

Crystal data top

BaCe_0.4O₃Pr_0.6	V = 337.27 (1) Å³
M_r = 325.92	Z = 4
Orthorhombic, Pnma	D_x = 6.419 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 2.079411 Å
a = 6.19647 (7) Å	T = 298 K
b = 8.74999 (9) Å	?, ? × ? × ? mm
c = 6.22045 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

BaCe_0.4O₃Pr_0.6	V = 337.27 (1) Å³
M_r = 325.92	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 2.079411 Å
a = 6.19647 (7) Å	T = 298 K
b = 8.74999 (9) Å	?, ? × ? × ? mm
c = 6.22045 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0146 (1)	0.25	−0.0045 (1)	0.67 (1)
Ce	0	0	0.5	0.37 (1)	0.4
Pr	0	0	0.5	0.37 (1)	0.6
O1	−0.011 (1)	0.25	0.429 (1)	0.47 (2)*
O2	0.275 (1)	0.042 (1)	0.724 (1)	0.47 (2)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	0.92 (2)	0.79 (1)	0.30 (1)	0.0000	0.0000	0.0000
Ce	0.34 (1)	0.55 (1)	0.23 (2)	0.0000	0.0000	0.0000
Pr	0.34 (1)	0.55 (1)	0.23 (2)	0.0000	0.0000	0.0000

(x_=_0.6_Model_III_10000_eV) top

Crystal data top

Ba_0.991Ce_0.396O₃Pr_0.594	V = 337.27 (1) Å³
M_r = 323.27	Z = 4
Orthorhombic, Pnma	D_x = 6.368 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 1.240143 Å
a = 6.19647 (7) Å	T = 298 K
b = 8.74999 (9) Å	?, ? × ? × ? mm
c = 6.22045 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

Ba_0.991Ce_0.396O₃Pr_0.594	V = 337.27 (1) Å³
M_r = 323.27	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 1.240143 Å
a = 6.19647 (7) Å	T = 298 K
b = 8.74999 (9) Å	?, ? × ? × ? mm
c = 6.22045 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0145 (1)	0.25	−0.0044 (1)	0.67 (1)	0.991 (1)
Pr1	0.0145 (1)	0.25	−0.0044 (1)	0.67 (1)	0.009 (1)
Ce	0	0	0.5	0.37 (1)	0.396 (1)
Pr2	0	0	0.5	0.37 (1)	0.585 (1)
O1	−0.011 (1)	0.25	0.430 (1)	0.29 (6)*
O2	0.276 (1)	0.042 (1)	0.724 (1)	0.29 (6)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	0.99 (1)	0.99 (1)	0.21 (1)	0.0000	0.0000	0.0000
Pr1	0.99 (1)	0.99 (1)	0.21 (1)	0.0000	0.0000	0.0000
Ce	0.32 (2)	0.48 (1)	0.26 (2)	0.0000	0.0000	0.0000
Pr2	0.32 (2)	0.48 (1)	0.26 (2)	0.0000	0.0000	0.0000

(x_=_0.6_Model_III_5962_eV) top

Crystal data top

Ba_0.991Ce_0.396O₃Pr_0.594	V = 337.27 (1) Å³
M_r = 323.27	Z = 4
Orthorhombic, Pnma	D_x = 6.368 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 2.079411 Å
a = 6.19647 (7) Å	T = 298 K
b = 8.74999 (9) Å	?, ? × ? × ? mm
c = 6.22045 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

Ba_0.991Ce_0.396O₃Pr_0.594	V = 337.27 (1) Å³
M_r = 323.27	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 2.079411 Å
a = 6.19647 (7) Å	T = 298 K
b = 8.74999 (9) Å	?, ? × ? × ? mm
c = 6.22045 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0145 (1)	0.25	−0.0044 (1)	0.67 (1)	0.991 (1)
Pr1	0.0145 (1)	0.25	−0.0044 (1)	0.67 (1)	0.009 (1)
Ce	0	0	0.5	0.37 (1)	0.396 (1)
Pr2	0	0	0.5	0.37 (1)	0.585 (1)
O1	−0.011 (1)	0.25	0.430 (1)	0.29 (6)*
O2	0.276 (1)	0.042 (1)	0.724 (1)	0.29 (6)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	0.99 (1)	0.99 (1)	0.21 (1)	0.0000	0.0000	0.0000
Pr1	0.99 (1)	0.99 (1)	0.21 (1)	0.0000	0.0000	0.0000
Ce	0.32 (2)	0.48 (1)	0.26 (2)	0.0000	0.0000	0.0000
Pr2	0.32 (2)	0.48 (1)	0.26 (2)	0.0000	0.0000	0.0000

(x_=_0.8_Model_I_10000_eV) top

Crystal data top

Ba_0.56Ce_0.886O₃Pr_0.44	V = 336.17 (1) Å³
M_r = 311.05	Z = 4
Orthorhombic, Pnma	D_x = 6.146 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 1.240143 Å
a = 6.18949 (7) Å	T = 298 K
b = 8.74009 (9) Å	?, ? × ? × ? mm
c = 6.21421 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

Ba_0.56Ce_0.886O₃Pr_0.44	V = 336.17 (1) Å³
M_r = 311.05	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 1.240143 Å
a = 6.18949 (7) Å	T = 298 K
b = 8.74009 (9) Å	?, ? × ? × ? mm
c = 6.21421 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0136 (1)	0.25	−0.0043 (1)	1.36 (1)	0.56
Pr	0.0136 (1)	0.25	−0.0043 (1)	1.36 (1)	0.44
Ce	0	0	0.5	0*	0.886
O1	−0.010 (1)	0.25	0.448 (1)	0.24 (3)*
O2	0.271 (1)	0.039 (1)	0.727 (1)	0.24 (3)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	2.51 (1)	1.15 (1)	0.42 (1)	0.0000	0.0000	0.0000
Pr	2.51 (1)	1.15 (1)	0.42 (1)	0.0000	0.0000	0.0000

(x_=_0.8_Model_I_5962_eV) top

Crystal data top

Ba_0.56Ce_0.886O₃Pr_0.44	V = 336.17 (1) Å³
M_r = 311.05	Z = 4
Orthorhombic, Pnma	D_x = 6.146 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 2.079411 Å
a = 6.18949 (7) Å	T = 298 K
b = 8.74009 (9) Å	?, ? × ? × ? mm
c = 6.21421 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

Ba_0.56Ce_0.886O₃Pr_0.44	V = 336.17 (1) Å³
M_r = 311.05	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 2.079411 Å
a = 6.18949 (7) Å	T = 298 K
b = 8.74009 (9) Å	?, ? × ? × ? mm
c = 6.21421 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0136 (1)	0.25	−0.0043 (1)	1.36 (1)	0.56
Pr	0.0136 (1)	0.25	−0.0043 (1)	1.36 (1)	0.44
Ce	0	0	0.5	0*	0.886
O1	−0.010 (1)	0.25	0.448 (1)	0.24 (3)*
O2	0.271 (1)	0.039 (1)	0.727 (1)	0.24 (3)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	2.51 (1)	1.15 (1)	0.42 (1)	0.0000	0.0000	0.0000
Pr	2.51 (1)	1.15 (1)	0.42 (1)	0.0000	0.0000	0.0000

(x_=_0.8_Model_II_10000_eV) top

Crystal data top

BaCe_0.2O₃Pr_0.8	V = 336.17 (1) Å³
M_r = 326.09	Z = 4
Orthorhombic, Pnma	D_x = 6.443 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 1.240143 Å
a = 6.18949 (7) Å	T = 298 K
b = 8.74009 (9) Å	?, ? × ? × ? mm
c = 6.21421 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

BaCe_0.2O₃Pr_0.8	V = 336.17 (1) Å³
M_r = 326.09	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 1.240143 Å
a = 6.18949 (7) Å	T = 298 K
b = 8.74009 (9) Å	?, ? × ? × ? mm
c = 6.21421 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0139 (1)	0.25	−0.0045 (1)	0.82 (1)
Ce	0	0	0.5	0.46 (1)	0.2
Pr	0	0	0.5	0.46 (1)	0.8
O1	−0.007 (1)	0.25	0.447 (1)	0.19 (5)*
O2	0.263 (1)	0.037 (1)	0.737 (1)	0.19 (5)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	0.96 (1)	0.91 (1)	0.58 (1)	0.0000	0.0000	0.0000
Ce	0.33 (1)	0.71 (1)	0.34 (1)	0.0000	0.0000	0.0000
Pr	0.33 (1)	0.71 (1)	0.34 (1)	0.0000	0.0000	0.0000

(x_=_0.8_Model_II_5962_eV) top

Crystal data top

BaCe_0.2O₃Pr_0.8	V = 336.17 (1) Å³
M_r = 326.09	Z = 4
Orthorhombic, Pnma	D_x = 6.443 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 2.079411 Å
a = 6.18949 (7) Å	T = 298 K
b = 8.74009 (9) Å	?, ? × ? × ? mm
c = 6.21421 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

BaCe_0.2O₃Pr_0.8	V = 336.17 (1) Å³
M_r = 326.09	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 2.079411 Å
a = 6.18949 (7) Å	T = 298 K
b = 8.74009 (9) Å	?, ? × ? × ? mm
c = 6.21421 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0139 (1)	0.25	−0.0045 (1)	0.82 (1)
Ce	0	0	0.5	0.46 (1)	0.2
Pr	0	0	0.5	0.46 (1)	0.8
O1	−0.007 (1)	0.25	0.447 (1)	0.19 (5)*
O2	0.263 (1)	0.037 (1)	0.737 (1)	0.19 (5)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	0.96 (1)	0.91 (1)	0.58 (1)	0.0000	0.0000	0.0000
Ce	0.33 (1)	0.71 (1)	0.34 (1)	0.0000	0.0000	0.0000
Pr	0.33 (1)	0.71 (1)	0.34 (1)	0.0000	0.0000	0.0000

(x_=_0.8_Model_III_10000_eV) top

Crystal data top

Ba_0.99Ce_0.2O₃Pr_0.79	V = 336.17 (1) Å³
M_r = 321.91	Z = 4
Orthorhombic, Pnma	D_x = 6.361 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 1.240143 Å
a = 6.18949 (7) Å	T = 298 K
b = 8.74009 (9) Å	?, ? × ? × ? mm
c = 6.21421 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

Ba_0.99Ce_0.2O₃Pr_0.79	V = 336.17 (1) Å³
M_r = 321.91	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 1.240143 Å
a = 6.18949 (7) Å	T = 298 K
b = 8.74009 (9) Å	?, ? × ? × ? mm
c = 6.21421 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0134 (1)	0.25	−0.0041 (1)	0.98 (1)	0.985 (1)
Pr1	0.0134 (1)	0.25	−0.0041 (1)	0.98 (1)	0.015 (1)
Ce	0	0	0.5	0.33 (1)	0.197 (1)
Pr2	0	0	0.5	0.33 (1)	0.773 (1)
O1	−0.013 (1)	0.25	0.430 (1)	0.19 (3)*
O2	0.271 (1)	0.035 (1)	0.732 (1)	0.19 (3)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	1.20 (2)	0.84 (2)	0.90 (1)	0.0000	0.0000	0.0000
Pr1	1.20 (2)	0.84 (2)	0.90 (1)	0.0000	0.0000	0.0000
Ce	0.40 (2)	0.26 (1)	0.32 (2)	0.0000	0.0000	0.0000
Pr2	0.40 (2)	0.26 (1)	0.32 (2)	0.0000	0.0000	0.0000

(x_=_0.8_Model_III_5962_eV) top

Crystal data top

Ba_0.99Ce_0.2O₃Pr_0.79	V = 336.17 (1) Å³
M_r = 321.91	Z = 4
Orthorhombic, Pnma	D_x = 6.361 Mg m⁻³
Hall symbol: -P 2ac 2n	Synchrotron radiation, λ = 2.079411 Å
a = 6.18949 (7) Å	T = 298 K
b = 8.74009 (9) Å	?, ? × ? × ? mm
c = 6.21421 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

Ba_0.99Ce_0.2O₃Pr_0.79	V = 336.17 (1) Å³
M_r = 321.91	Z = 4
Orthorhombic, Pnma	Synchrotron radiation, λ = 2.079411 Å
a = 6.18949 (7) Å	T = 298 K
b = 8.74009 (9) Å	?, ? × ? × ? mm
c = 6.21421 (9) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.0134 (1)	0.25	−0.0041 (1)	0.98 (1)	0.985 (1)
Pr1	0.0134 (1)	0.25	−0.0041 (1)	0.98 (1)	0.015 (1)
Ce	0	0	0.5	0.33 (1)	0.197 (1)
Pr2	0	0	0.5	0.33 (1)	0.773 (1)
O1	−0.013 (1)	0.25	0.430 (1)	0.19 (3)*
O2	0.271 (1)	0.035 (1)	0.732 (1)	0.19 (3)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	1.20 (2)	0.84 (2)	0.90 (1)	0.0000	0.0000	0.0000
Pr1	1.20 (2)	0.84 (2)	0.90 (1)	0.0000	0.0000	0.0000
Ce	0.40 (2)	0.26 (1)	0.32 (2)	0.0000	0.0000	0.0000
Pr2	0.40 (2)	0.26 (1)	0.32 (2)	0.0000	0.0000	0.0000

Experimental details

	(x_=_0_Model_II_10000_eV)	(x_=_0_Model_II_5962_eV)	(x_=_0.2_Model_I_10000_eV)	(x_=_0.2_Model_I_5962_eV)
Crystal data
Chemical formula	BaCeO₃	BaCeO₃	Ba_0.83Ce_0.95O₃Pr_0.17	Ba_0.83Ce_0.95O₃Pr_0.17
M_r	325.46	325.46	319.05	319.05
Crystal system, space group	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma
Temperature (K)	298	298	298	298
a, b, c (Å)	6.21664 (7), 8.77789 (9), 6.23629 (9)	6.21664 (7), 8.77789 (9), 6.23629 (9)	6.21025 (7), 8.76826 (9), 6.22886 (9)	6.21025 (7), 8.76826 (9), 6.22886 (9)
V (Å³)	340.31 (1)	340.31 (1)	339.18 (1)	339.18 (1)
Z	4	4	4	4
Radiation type	Synchrotron, λ = 1.240143 Å	Synchrotron, λ = 2.079602 Å	Synchrotron, λ = 1.240143 Å	Synchrotron, λ = 2.079411 Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?	?	?
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND
No. of data points	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?

	(x_=_0.2_Model_II_10000_eV)	(x_=_0.2_Model_II_5962_eV)	(x_=_0.2_Model_III_10000_eV)	(x_=_0.2_Model_III_5962_eV)
Crystal data
Chemical formula	BaCe_0.8O₃Pr_0.2	BaCe_0.8O₃Pr_0.2	BaCe_0.8O₃Pr_0.2	BaCe_0.8O₃Pr_0.2
M_r	325.62	325.62	325.62	325.62
Crystal system, space group	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma
Temperature (K)	298	298	298	298
a, b, c (Å)	6.21025 (7), 8.76826 (9), 6.22886 (9)	6.21025 (7), 8.76826 (9), 6.22886 (9)	6.21025 (7), 8.76826 (9), 6.22886 (9)	6.21025 (7), 8.76826 (9), 6.22886 (9)
V (Å³)	339.18 (1)	339.18 (1)	339.18 (1)	339.18 (1)
Z	4	4	4	4
Radiation type	Synchrotron, λ = 1.240143 Å	Synchrotron, λ = 2.079411 Å	Synchrotron, λ = 1.240143 Å	Synchrotron, λ = 2.079411 Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?	?	?
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND
No. of data points	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?

	(x_=_0.4_Model_I_10000_eV)	(x_=_0.4_Model_I_5962_eV)	(x_=_0.4_Model_II_10000_eV)	(x_=_0.4_Model_II_5962_eV)
Crystal data
Chemical formula	Ba_0.71Ce_0.92O₃Pr_0.29	Ba_0.71Ce_0.92O₃Pr_0.29	BaCe_0.6O₃Pr_0.4	BaCe_0.6O₃Pr_0.4
M_r	315.28	315.28	325.78	325.78
Crystal system, space group	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma
Temperature (K)	298	298	298	298
a, b, c (Å)	6.20345 (7), 8.75952 (9), 6.22537 (9)	6.20345 (7), 8.75952 (9), 6.22537 (9)	6.20345 (7), 8.75952 (9), 6.22537 (9)	6.20345 (7), 8.75952 (9), 6.22537 (9)
V (Å³)	338.28 (1)	338.28 (1)	338.28 (1)	338.28 (1)
Z	4	4	4	4
Radiation type	Synchrotron, λ = 1.240143 Å	Synchrotron, λ = 2.079411 Å	Synchrotron, λ = 1.240143 Å	Synchrotron, λ = 2.079411 Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?	?	?
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND
No. of data points	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?

	(x_=_0.4_Model_III_10000_eV)	(x_=_0.4_Model_III_5962_eV)	(x_=_0.6_Model_I_10000_eV)	(x_=_0.6_Model_I_5962_eV)
Crystal data
Chemical formula	Ba_0.995Ce_0.597O₃Pr_0.4	Ba_0.995Ce_0.597O₃Pr_0.4	Ba_0.625Ce_0.9O₃Pr_0.375	Ba_0.625Ce_0.9O₃Pr_0.375
M_r	324.52	324.52	312.77	312.77
Crystal system, space group	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma
Temperature (K)	298	298	298	298
a, b, c (Å)	6.20345 (7), 8.75952 (9), 6.22537 (9)	6.20345 (7), 8.75952 (9), 6.22537 (9)	6.19647 (7), 8.74999 (9), 6.22045 (9)	6.19647 (7), 8.74999 (9), 6.22045 (9)
V (Å³)	338.28 (1)	338.28 (1)	337.27 (1)	337.27 (1)
Z	4	4	4	4
Radiation type	Synchrotron, λ = 1.240143 Å	Synchrotron, λ = 2.079411 Å	Synchrotron, λ = 1.240143 Å	Synchrotron, λ = 2.079411 Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?	?	?
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND
No. of data points	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?

	(x_=_0.6_Model_II_10000_eV)	(x_=_0.6_Model_II_5962_eV)	(x_=_0.6_Model_III_10000_eV)	(x_=_0.6_Model_III_5962_eV)
Crystal data
Chemical formula	BaCe_0.4O₃Pr_0.6	BaCe_0.4O₃Pr_0.6	Ba_0.991Ce_0.396O₃Pr_0.594	Ba_0.991Ce_0.396O₃Pr_0.594
M_r	325.92	325.92	323.27	323.27
Crystal system, space group	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma
Temperature (K)	298	298	298	298
a, b, c (Å)	6.19647 (7), 8.74999 (9), 6.22045 (9)	6.19647 (7), 8.74999 (9), 6.22045 (9)	6.19647 (7), 8.74999 (9), 6.22045 (9)	6.19647 (7), 8.74999 (9), 6.22045 (9)
V (Å³)	337.27 (1)	337.27 (1)	337.27 (1)	337.27 (1)
Z	4	4	4	4
Radiation type	Synchrotron, λ = 1.240143 Å	Synchrotron, λ = 2.079411 Å	Synchrotron, λ = 1.240143 Å	Synchrotron, λ = 2.079411 Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?	?	?
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND
No. of data points	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?

	(x_=_0.8_Model_I_10000_eV)	(x_=_0.8_Model_I_5962_eV)	(x_=_0.8_Model_II_10000_eV)	(x_=_0.8_Model_II_5962_eV)
Crystal data
Chemical formula	Ba_0.56Ce_0.886O₃Pr_0.44	Ba_0.56Ce_0.886O₃Pr_0.44	BaCe_0.2O₃Pr_0.8	BaCe_0.2O₃Pr_0.8
M_r	311.05	311.05	326.09	326.09
Crystal system, space group	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma	Orthorhombic, Pnma
Temperature (K)	298	298	298	298
a, b, c (Å)	6.18949 (7), 8.74009 (9), 6.21421 (9)	6.18949 (7), 8.74009 (9), 6.21421 (9)	6.18949 (7), 8.74009 (9), 6.21421 (9)	6.18949 (7), 8.74009 (9), 6.21421 (9)
V (Å³)	336.17 (1)	336.17 (1)	336.17 (1)	336.17 (1)
Z	4	4	4	4
Radiation type	Synchrotron, λ = 1.240143 Å	Synchrotron, λ = 2.079411 Å	Synchrotron, λ = 1.240143 Å	Synchrotron, λ = 2.079411 Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?	?	?
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND
No. of data points	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?

	(x_=_0.8_Model_III_10000_eV)	(x_=_0.8_Model_III_5962_eV)
Crystal data
Chemical formula	Ba_0.99Ce_0.2O₃Pr_0.79	Ba_0.99Ce_0.2O₃Pr_0.79
M_r	321.91	321.91
Crystal system, space group	Orthorhombic, Pnma	Orthorhombic, Pnma
Temperature (K)	298	298
a, b, c (Å)	6.18949 (7), 8.74009 (9), 6.21421 (9)	6.18949 (7), 8.74009 (9), 6.21421 (9)
V (Å³)	336.17 (1)	336.17 (1)
Z	4	4
Radiation type	Synchrotron, λ = 1.240143 Å	Synchrotron, λ = 2.079411 Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?
Specimen mounting	?	?
Data collection mode	?	?
Scan method	?	?
2θ values (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND
No. of data points	?	?
No. of parameters	?	?
No. of restraints	?	?

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text