A synchrotron X-ray study of structural ordering in the microwave dielectric ceramic system: Ba(Ni1/3Nb2/3)O3–Ba(Zn1/3Nb2/3)O3

Cernik, R.J.; Barwick, M.; Azough, F.; Freer, R.

doi:10.1107/S0021889807028051

A synchrotron X-ray study of structural ordering in the microwave dielectric ceramic system: Ba(Ni_1/3Nb_2/3)O₃-Ba(Zn_1/3Nb_2/3)O₃

R. J. Cernik, M. Barwick, F. Azough and R. Freer

Microwave dielectric ceramics in Ba(Ni_1/3Nb_2/3)O₃-Ba(Zn_1/3Nb_2/3)O₃ (BNN-BZN) have been studied using high-resolution synchrotron powder diffraction. Two crystalline phases (cubic Pm $\bar{3}$ m and trigonal P $\bar{3}$ m1) have been found to coexist in both the BZN and BNN end members and mixed phases. A direct correlation between cooling rate (513 K h^-1 to 275 K h^-1) after sintering (annealing) and the growth of the trigonal ordered phase has been observed. The effect of annealing time (up to 72 h) at 1573 K has also been investigated for BNN ceramics and has been found to affect the growth of the ordered phase in a similar way to the variation of cooling rate. The degree of order in both BNN and BZN was found to increase with slow cooling and annealing from 28% to 38%, and from 10% to 31%, respectively. The degree of ordering in solid-solution samples prepared from a mixture of BZN and BNN also increased with slow cooling and annealing. In this case, the growth of the ordered phases were less well developed than those of the individual end members. Two surface-specific phases were found in the slowly cooled BZN sample, one of which was confirmed as Ba₅Nb₄O₁₅ by wavelength dispersive spectroscopy (WDS) and Rietveld analysis; the other was found to be Ba₈ZnNb₆O₂₄ by WDS.

Keywords: dielectric properties; perovskites; niobates; powder diffraction; ceramics.

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Supporting information

Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889807028051/hx5056sup1.cif
Contains datablocks Annealed_BNN_72_P-3m, Annealed_BNN_72_Pm3m, BNN_240_P-3m, BNN_240_Pm3m, BNN_2_P-3m, BNN_2_Pm3m, BNN_60_P-3m, BNN_60_Pm3m, BZN_P-3m_240, BZN_P-3m_2, BZN_P-3m_60, BZN_Pm3m_240, BZN_Pm3m_2, BZN_Pm3m_60, mix_0.35_BNN_P-3m_240, mix_0.35_BNN_P-3m_2, mix_0.35_BNN_P-3m_72, mix_0.35_BNN_Pm3m_240, mix_0.35_BNN_Pm3m_2, mix_0.35_BNN_Pm3m_72, mix_0.35_BZN_P-3m_240, mix_0.35_BZN_P-3m_2, mix_0.35_BZN_P-3m_72, mix_0.35_BZN_Pm3m_240, mix_0.35_BZN_Pm3m_2, mix_0.35_BZN_Pm3m_72, surface_5-4-15_phase

Structure factor file (CIF format) https://doi.org/10.1107/S0021889807028051/hx5056BZN_Pm3m_2sup2.hkl
Contains datablock BZN_Pm3m_2

Computing details top

Figures top

(Annealed_BNN_72_P-3m) top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 202.41 (2) Å³
a = 5.7523 (2) Å	Z = ?
b = 5.7523 (2) Å	? radiation, λ = ? Å
c = 7.0634 (3) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 202.41 (2) Å³
a = 5.7523 (2) Å	Z = ?
b = 5.7523 (2) Å	? radiation, λ = ? Å
c = 7.0634 (3) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq
Ba1	0.333333	0.666667	0.67452	0.5
Ba2	0	0	0	0.5
Nb1	0.333333	0.666667	0.141638	0.5
Ni2	0	0	0.5	0.5
O1	0.5	0	0	0.5
O2	0.17	−0.17	0.29	0.5

(Annealed_BNN_72_Pm3m) top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.57 (1) Å³
a = 4.07307 (18) Å	Z = ?
b = 4.07307 (18) Å	? radiation, λ = ? Å
c = 4.07307 (18) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.57 (1) Å³
a = 4.07307 (18) Å	Z = ?
b = 4.07307 (18) Å	? radiation, λ = ? Å
c = 4.07307 (18) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
A	0	0	0	0.5
B	0.5	0.5	0.5	0.5	0.67
B	0.5	0.5	0.5	0.5	0.33
O1	0.5	0.5	0	0.5

(BNN_240_P-3m) top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 202.81 (3) Å³
a = 5.7657 (3) Å	Z = ?
b = 5.7657 (3) Å	? radiation, λ = ? Å
c = 7.0444 (7) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 202.81 (3) Å³
a = 5.7657 (3) Å	Z = ?
b = 5.7657 (3) Å	? radiation, λ = ? Å
c = 7.0444 (7) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq
Ba1	0.333333	0.666667	0.664893	0.5
Ba2	0	0	0	0.5
Nb1	0.333333	0.666667	0.141638	0.5
Zn2	0	0	0.5	0.5
O1	0.5	0	0	0.5
O2	0.17	−0.17	0.331541	0.5

(BNN_240_Pm3m) top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.43 (1) Å³
a = 4.07013 (19) Å	Z = ?
b = 4.07013 (19) Å	? radiation, λ = ? Å
c = 4.07013 (19) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.43 (1) Å³
a = 4.07013 (19) Å	Z = ?
b = 4.07013 (19) Å	? radiation, λ = ? Å
c = 4.07013 (19) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
A	0	0	0	0.5
B	0.5	0.5	0.5	0.5	0.67
B	0.5	0.5	0.5	0.5	0.33
O1	0.5	0.5	0	0.5

(BNN_2_P-3m) top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 202.49 (2) Å³
a = 5.7532 (2) Å	Z = ?
b = 5.7532 (2) Å	? radiation, λ = ? Å
c = 7.0641 (3) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 202.49 (2) Å³
a = 5.7532 (2) Å	Z = ?
b = 5.7532 (2) Å	? radiation, λ = ? Å
c = 7.0641 (3) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq
Ba1	0.333333	0.666667	0.664297	0.5
Ba2	0	0	0	0.5
Nb1	0.333333	0.666667	0.141638	0.5
Ni2	0	0	0.5	0.5
O1	0.5	0	0	0.5
O2	0.17	−0.17	0.348587	0.5

(BNN_2_Pm3m) top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.59 (1) Å³
a = 4.07348 (19) Å	Z = ?
b = 4.07348 (19) Å	? radiation, λ = ? Å
c = 4.07348 (19) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.59 (1) Å³
a = 4.07348 (19) Å	Z = ?
b = 4.07348 (19) Å	? radiation, λ = ? Å
c = 4.07348 (19) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
A	0	0	0	0.5
B	0.5	0.5	0.5	0.5	0.67
B	0.5	0.5	0.5	0.5	0.33
O1	0.5	0.5	0	0.5

(BNN_60_P-3m) top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 203.29 (4) Å³
a = 5.7675 (4) Å	Z = ?
b = 5.7675 (4) Å	? radiation, λ = ? Å
c = 7.0567 (9) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 203.29 (4) Å³
a = 5.7675 (4) Å	Z = ?
b = 5.7675 (4) Å	? radiation, λ = ? Å
c = 7.0567 (9) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq
Ba1	0.333333	0.666667	0.664614	0.5
Ba2	0	0	0	0.5
Nb1	0.333333	0.666667	0.141638	0.5
Ni2	0	0	0.5	0.5
O1	0.5	0	0	0.5
O2	0.17	−0.17	0.343735	0.5

(BNN_60_Pm3m) top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.48 (1) Å³
a = 4.0712 (3) Å	Z = ?
b = 4.0712 (3) Å	? radiation, λ = ? Å
c = 4.0712 (3) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.48 (1) Å³
a = 4.0712 (3) Å	Z = ?
b = 4.0712 (3) Å	? radiation, λ = ? Å
c = 4.0712 (3) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
A	0	0	0	0.5
B	0.5	0.5	0.5	0.5	0.67
B	0.5	0.5	0.5	0.5	0.33
O1	0.5	0.5	0	0.5

(BZN_P-3m_240) top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 206.54 (4) Å³
a = 5.7893 (5) Å	Z = ?
b = 5.7893 (5) Å	? radiation, λ = ? Å
c = 7.1158 (9) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 206.54 (4) Å³
a = 5.7893 (5) Å	Z = ?
b = 5.7893 (5) Å	? radiation, λ = ? Å
c = 7.1158 (9) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq
Ba1	0.333333	0.666667	0.671439	0.5
Ba2	0	0	0	0.5
Nb1	0.333333	0.666667	0.141638	0.5
Zn2	0	0	0.5	0.5
O1	0.5	0	0	0.5
O2	0.17	−0.17	0.290485	0.5

(BZN_P-3m_2) top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.44 (1) Å³
a = 4.07045 (9) Å	Z = ?
b = 4.07045 (9) Å	? radiation, λ = ? Å
c = 4.07045 (9) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.44 (1) Å³
a = 4.07045 (9) Å	Z = ?
b = 4.07045 (9) Å	? radiation, λ = ? Å
c = 4.07045 (9) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
A	0	0	0	0.5
B	0.5	0.5	0.5	0.5	0.438078
B	0.5	0.5	0.5	0.5	0.561922
O1	0.5	0.5	0	0.5

(BZN_P-3m_60) top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 203.25 (3) Å³
a = 5.7665 (3) Å	Z = ?
b = 5.7665 (3) Å	? radiation, λ = ? Å
c = 7.0580 (7) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 203.25 (3) Å³
a = 5.7665 (3) Å	Z = ?
b = 5.7665 (3) Å	? radiation, λ = ? Å
c = 7.0580 (7) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq
Ba1	0.333333	0.666667	0.663609	0.5
Ba2	0	0	0	0.5
Nb1	0.333333	0.666667	0.141638	0.5
Zn2	0	0	0.5	0.5
O1	0.5	0	0	0.5
O2	0.17	−0.17	0.340877	0.5

(BZN_Pm3m_240) top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 68.57 (1) Å³
a = 4.093113 (9) Å	Z = ?
b = 4.093113 (9) Å	? radiation, λ = ? Å
c = 4.093113 (9) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 68.57 (1) Å³
a = 4.093113 (9) Å	Z = ?
b = 4.093113 (9) Å	? radiation, λ = ? Å
c = 4.093113 (9) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
A	0	0	0	0.5
B	0.5	0.5	0.5	0.5	0.6789 (62)
B	0.5	0.5	0.5	0.5	0.3211 (62)
O1	0.5	0.5	0	0.5

(BZN_Pm3m_2) top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 68.68 (1) Å³
a = 4.09518 (7) Å	Z = ?
b = 4.09518 (7) Å	? radiation, λ = ? Å
c = 4.09518 (7) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 68.68 (1) Å³
a = 4.09518 (7) Å	Z = ?
b = 4.09518 (7) Å	? radiation, λ = ? Å
c = 4.09518 (7) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
A	0	0	0	0.5
B	0.5	0.5	0.5	0.5	0.6886568
B	0.5	0.5	0.5	0.5	0.34
O1	0.5	0.5	0	0.5

(BZN_Pm3m_60) top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.52 (1) Å³
a = 4.07207 (6) Å	Z = ?
b = 4.07207 (6) Å	? radiation, λ = ? Å
c = 4.07207 (6) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.52 (1) Å³
a = 4.07207 (6) Å	Z = ?
b = 4.07207 (6) Å	? radiation, λ = ? Å
c = 4.07207 (6) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
A	0	0	0	0.5
B	0.5	0.5	0.5	0.5	0.67
B	0.5	0.5	0.5	0.5	0.33
O1	0.5	0.5	0	0.5

(mix_0.35_BNN_P-3m_240) top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 201.88 (1) Å³
a = 5.74601 (9) Å	Z = ?
b = 5.74601 (9) Å	? radiation, λ = ? Å
c = 7.06047 (17) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 201.88 (1) Å³
a = 5.74601 (9) Å	Z = ?
b = 5.74601 (9) Å	? radiation, λ = ? Å
c = 7.06047 (17) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq
Ba1	0.333333	0.666667	0.67861	0.5
Ba2	0	0	0	0.5
Nb1	0.333333	0.666667	0.141638	0.5
Ni2	0	0	0.5	0.5
O1	0.5	0	0	0.5
O2	0.17	−0.17	0.29365	0.5

(mix_0.35_BNN_P-3m_2) top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 203.47 (5) Å³
a = 5.7620 (6) Å	Z = ?
b = 5.7620 (6) Å	? radiation, λ = ? Å
c = 7.0764 (9) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 203.47 (5) Å³
a = 5.7620 (6) Å	Z = ?
b = 5.7620 (6) Å	? radiation, λ = ? Å
c = 7.0764 (9) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq
Ba1	0.333333	0.666667	0.67317	0.5
Ba2	0	0	0	0.5
Nb1	0.333333	0.666667	0.141638	0.5
Ni2	0	0	0.5	0.5
O1	0.5	0	0	0.5
O2	0.17	−0.17	0.29739	0.5

(mix_0.35_BNN_P-3m_72) top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 204.09 (10) Å³
a = 5.7645 (11) Å	Z = ?
b = 5.7645 (11) Å	? radiation, λ = ? Å
c = 7.0920 (18) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 204.09 (10) Å³
a = 5.7645 (11) Å	Z = ?
b = 5.7645 (11) Å	? radiation, λ = ? Å
c = 7.0920 (18) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq
Ba1	0.333333	0.666667	0.67316	0.5
Ba2	0	0	0	0.5
Nb1	0.333333	0.666667	0.141638	0.5
Ni2	0	0	0.5	0.5
O1	0.5	0	0	0.5
O2	0.17	−0.17	0.2926	0.5

(mix_0.35_BNN_Pm3m_240) top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.19 (1) Å³
a = 4.06541 (4) Å	Z = ?
b = 4.06541 (4) Å	? radiation, λ = ? Å
c = 4.06541 (4) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.19 (1) Å³
a = 4.06541 (4) Å	Z = ?
b = 4.06541 (4) Å	? radiation, λ = ? Å
c = 4.06541 (4) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
A	0	0	0	0.5
B	0.5	0.5	0.5	0.5	0.67
B	0.5	0.5	0.5	0.5	0.33
O1	0.5	0.5	0	0.5

(mix_0.35_BNN_Pm3m_2) top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.35 (1) Å³
a = 4.06857 (10) Å	Z = ?
b = 4.06857 (10) Å	? radiation, λ = ? Å
c = 4.06857 (10) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.35 (1) Å³
a = 4.06857 (10) Å	Z = ?
b = 4.06857 (10) Å	? radiation, λ = ? Å
c = 4.06857 (10) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
A	0	0	0	0.5
B	0.5	0.5	0.5	0.5	0.67
B	0.5	0.5	0.5	0.5	0.33
O1	0.5	0.5	0	0.5

(mix_0.35_BNN_Pm3m_72) top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.51 (1) Å³
a = 4.07191 (9) Å	Z = ?
b = 4.07191 (9) Å	? radiation, λ = ? Å
c = 4.07191 (9) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.51 (1) Å³
a = 4.07191 (9) Å	Z = ?
b = 4.07191 (9) Å	? radiation, λ = ? Å
c = 4.07191 (9) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
A	0	0	0	0.5
B	0.5	0.5	0.5	0.5	0.67
B	0.5	0.5	0.5	0.5	0.33
O1	0.5	0.5	0	0.5

(mix_0.35_BZN_P-3m_240) top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 204.13 (9) Å³
a = 5.7654 (10) Å	Z = ?
b = 5.7654 (10) Å	? radiation, λ = ? Å
c = 7.0910 (16) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 204.13 (9) Å³
a = 5.7654 (10) Å	Z = ?
b = 5.7654 (10) Å	? radiation, λ = ? Å
c = 7.0910 (16) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq
Ba1	0.333333	0.666667	0.671439	0.5
Ba2	0	0	0	0.5
Nb1	0.333333	0.666667	0.141638	0.5
Zn2	0	0	0.5	0.5
O1	0.5	0	0	0.5
O2	0.17	−0.17	0.290485	0.5

(mix_0.35_BZN_P-3m_2) top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 201.90 (1) Å³
a = 5.74666 (5) Å	Z = ?
b = 5.74666 (5) Å	? radiation, λ = ? Å
c = 7.05943 (8) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 201.90 (1) Å³
a = 5.74666 (5) Å	Z = ?
b = 5.74666 (5) Å	? radiation, λ = ? Å
c = 7.05943 (8) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq
Ba1	0.333333	0.666667	0.671439	0.5
Ba2	0	0	0	0.5
Nb1	0.333333	0.666667	0.141638	0.5
Zn2	0	0	0.5	0.5
O1	0.5	0	0	0.5
O2	0.17	−0.17	0.290485	0.5

(mix_0.35_BZN_P-3m_72) top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 201.85 (1) Å³
a = 5.74620 (6) Å	Z = ?
b = 5.74620 (6) Å	? radiation, λ = ? Å
c = 7.05894 (9) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 201.85 (1) Å³
a = 5.74620 (6) Å	Z = ?
b = 5.74620 (6) Å	? radiation, λ = ? Å
c = 7.05894 (9) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq
Ba1	0.333333	0.666667	0.671439	0.5
Ba2	0	0	0	0.5
Nb1	0.333333	0.666667	0.141638	0.5
Zn2	0	0	0.5	0.5
O1	0.5	0	0	0.5
O2	0.17	−0.17	0.290485	0.5

(mix_0.35_BZN_Pm3m_240) top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.44 (1) Å³
a = 4.07045 (9) Å	Z = ?
b = 4.07045 (9) Å	? radiation, λ = ? Å
c = 4.07045 (9) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.44 (1) Å³
a = 4.07045 (9) Å	Z = ?
b = 4.07045 (9) Å	? radiation, λ = ? Å
c = 4.07045 (9) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
A	0	0	0	0.5
B	0.5	0.5	0.5	0.5	0.438078
B	0.5	0.5	0.5	0.5	0.561922
O1	0.5	0.5	0	0.5

(mix_0.35_BZN_Pm3m_2) top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.34 Å³
a = 4.068396 Å	Z = ?
b = 4.068396 Å	? radiation, λ = ? Å
c = 4.068396 Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.34 Å³
a = 4.068396 Å	Z = ?
b = 4.068396 Å	? radiation, λ = ? Å
c = 4.068396 Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
A	0	0	0	0.5
B	0.5	0.5	0.5	0.5	0.438078
B	0.5	0.5	0.5	0.5	0.561922
O1	0.5	0.5	0	0.5

(mix_0.35_BZN_Pm3m_72) top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.22 (1) Å³
a = 4.06600 (5) Å	Z = ?
b = 4.06600 (5) Å	? radiation, λ = ? Å
c = 4.06600 (5) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 90°
?, ?	V = 67.22 (1) Å³
a = 4.06600 (5) Å	Z = ?
b = 4.06600 (5) Å	? radiation, λ = ? Å
c = 4.06600 (5) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
A	0	0	0	0.5
B	0.5	0.5	0.5	0.5	0.438078
B	0.5	0.5	0.5	0.5	0.561922
O1	0.5	0.5	0	0.5

(surface_5-4-15_phase) top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 343.38 (8) Å³
a = 5.7981 (6) Å	Z = ?
b = 5.7981 (6) Å	? radiation, λ = ? Å
c = 11.7947 (12) Å	× × mm
α = 90°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 90°
M_r = ?	γ = 120°
?, ?	V = 343.38 (8) Å³
a = 5.7981 (6) Å	Z = ?
b = 5.7981 (6) Å	? radiation, λ = ? Å
c = 11.7947 (12) Å	× × mm
α = 90°

Data collection top

Refinement top

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

	x	y	z	B_iso*/B_eq
Ba1	0	0	0	0.499332
Ba2	0.333333	0.666667	0.788359	0.499332
Ba3	0.333333	0.666667	0.425832	0.499332
Nb1	0.333333	0.666667	0.107241	0.499332
Nb2	0	0	0.679303	0.499332
O1	0.5	0	0	0.499332
O2	0.168350	−0.168350	0.185551	0.499332
O3	0.163027	−0.163027	0.596036	0.499332

Experimental details

	(Annealed_BNN_72_P-3m)	(Annealed_BNN_72_Pm3m)	(BNN_240_P-3m)	(BNN_240_Pm3m)
Crystal data
Chemical formula	?	?	?	?
M_r	?	?	?	?
Crystal system, space group	?, ?	?, ?	?, ?	?, ?
Temperature (K)	?	?	?	?
a, b, c (Å)	5.7523 (2), 5.7523 (2), 7.0634 (3)	4.07307 (18), 4.07307 (18), 4.07307 (18)	5.7657 (3), 5.7657 (3), 7.0444 (7)	4.07013 (19), 4.07013 (19), 4.07013 (19)
α, β, γ (°)	90, 90, 120	90, 90, 90	90, 90, 120	90, 90, 90
V (Å³)	202.41 (2)	67.57 (1)	202.81 (3)	67.43 (1)
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(BNN_2_P-3m)	(BNN_2_Pm3m)	(BNN_60_P-3m)	(BNN_60_Pm3m)
Crystal data
Chemical formula	?	?	?	?
M_r	?	?	?	?
Crystal system, space group	?, ?	?, ?	?, ?	?, ?
Temperature (K)	?	?	?	?
a, b, c (Å)	5.7532 (2), 5.7532 (2), 7.0641 (3)	4.07348 (19), 4.07348 (19), 4.07348 (19)	5.7675 (4), 5.7675 (4), 7.0567 (9)	4.0712 (3), 4.0712 (3), 4.0712 (3)
α, β, γ (°)	90, 90, 120	90, 90, 90	90, 90, 120	90, 90, 90
V (Å³)	202.49 (2)	67.59 (1)	203.29 (4)	67.48 (1)
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(BZN_P-3m_240)	(BZN_P-3m_2)	(BZN_P-3m_60)	(BZN_Pm3m_240)
Crystal data
Chemical formula	?	?	?	?
M_r	?	?	?	?
Crystal system, space group	?, ?	?, ?	?, ?	?, ?
Temperature (K)	?	?	?	?
a, b, c (Å)	5.7893 (5), 5.7893 (5), 7.1158 (9)	4.07045 (9), 4.07045 (9), 4.07045 (9)	5.7665 (3), 5.7665 (3), 7.0580 (7)	4.093113 (9), 4.093113 (9), 4.093113 (9)
α, β, γ (°)	90, 90, 120	90, 90, 90	90, 90, 120	90, 90, 90
V (Å³)	206.54 (4)	67.44 (1)	203.25 (3)	68.57 (1)
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(BZN_Pm3m_2)	(BZN_Pm3m_60)	(mix_0.35_BNN_P-3m_240)	(mix_0.35_BNN_P-3m_2)
Crystal data
Chemical formula	?	?	?	?
M_r	?	?	?	?
Crystal system, space group	?, ?	?, ?	?, ?	?, ?
Temperature (K)	?	?	?	?
a, b, c (Å)	4.09518 (7), 4.09518 (7), 4.09518 (7)	4.07207 (6), 4.07207 (6), 4.07207 (6)	5.74601 (9), 5.74601 (9), 7.06047 (17)	5.7620 (6), 5.7620 (6), 7.0764 (9)
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 120	90, 90, 120
V (Å³)	68.68 (1)	67.52 (1)	201.88 (1)	203.47 (5)
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(mix_0.35_BNN_P-3m_72)	(mix_0.35_BNN_Pm3m_240)	(mix_0.35_BNN_Pm3m_2)	(mix_0.35_BNN_Pm3m_72)
Crystal data
Chemical formula	?	?	?	?
M_r	?	?	?	?
Crystal system, space group	?, ?	?, ?	?, ?	?, ?
Temperature (K)	?	?	?	?
a, b, c (Å)	5.7645 (11), 5.7645 (11), 7.0920 (18)	4.06541 (4), 4.06541 (4), 4.06541 (4)	4.06857 (10), 4.06857 (10), 4.06857 (10)	4.07191 (9), 4.07191 (9), 4.07191 (9)
α, β, γ (°)	90, 90, 120	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	204.09 (10)	67.19 (1)	67.35 (1)	67.51 (1)
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(mix_0.35_BZN_P-3m_240)	(mix_0.35_BZN_P-3m_2)	(mix_0.35_BZN_P-3m_72)	(mix_0.35_BZN_Pm3m_240)
Crystal data
Chemical formula	?	?	?	?
M_r	?	?	?	?
Crystal system, space group	?, ?	?, ?	?, ?	?, ?
Temperature (K)	?	?	?	?
a, b, c (Å)	5.7654 (10), 5.7654 (10), 7.0910 (16)	5.74666 (5), 5.74666 (5), 7.05943 (8)	5.74620 (6), 5.74620 (6), 7.05894 (9)	4.07045 (9), 4.07045 (9), 4.07045 (9)
α, β, γ (°)	90, 90, 120	90, 90, 120	90, 90, 120	90, 90, 90
V (Å³)	204.13 (9)	201.90 (1)	201.85 (1)	67.44 (1)
Z	?	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?	?
Crystal size (mm)	× ×	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?	?
Absorption correction	?	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?	?, ?

	(mix_0.35_BZN_Pm3m_2)	(mix_0.35_BZN_Pm3m_72)	(surface_5-4-15_phase)
Crystal data
Chemical formula	?	?	?
M_r	?	?	?
Crystal system, space group	?, ?	?, ?	?, ?
Temperature (K)	?	?	?
a, b, c (Å)	4.068396, 4.068396, 4.068396	4.06600 (5), 4.06600 (5), 4.06600 (5)	5.7981 (6), 5.7981 (6), 11.7947 (12)
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 120
V (Å³)	67.34	67.22 (1)	343.38 (8)
Z	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?
Crystal size (mm)	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?
Absorption correction	?	?	?
No. of measured, independent and observed (?) reflections	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?

Refinement
R[F² > 2σ(F²)], wR(F²), S	?, ?, ?	?, ?, ?	?, ?, ?
No. of reflections	?	?	?
No. of parameters	?	?	?
No. of restraints	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

A synchrotron X-ray study of structural ordering in the microwave dielectric ceramic system: Ba(Ni1/3Nb2/3)O3-Ba(Zn1/3Nb2/3)O3

Supporting information

A synchrotron X-ray study of structural ordering in the microwave dielectric ceramic system: Ba(Ni_1/3Nb_2/3)O₃-Ba(Zn_1/3Nb_2/3)O₃