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Microwave dielectric ceramics in Ba(Ni
1/3Nb
2/3)O
3-Ba(Zn
1/3Nb
2/3)O
3 (BNN-BZN) have been studied using high-resolution synchrotron powder diffraction. Two crystalline phases (cubic
Pmm and trigonal
Pm1) 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 Ba
5Nb
4O
15 by wavelength dispersive spectroscopy (WDS) and Rietveld analysis; the other was found to be Ba
8ZnNb
6O
24 by WDS.
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 |
(Annealed_BNN_72_P-3m)
top
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | |
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° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | 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 | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | |
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 | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | 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 | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | |
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 | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | 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 | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | |
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 | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | 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 | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | |
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 | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | 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 | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | |
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 | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | 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 | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | 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 | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | 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° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | |
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° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | |
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° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | |
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° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | 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° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | 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° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | 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° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | |
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° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | |
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° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | |
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° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | 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° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | 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° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | 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° |
Mr = ? | 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° | |
Crystal data top
? | β = 90° |
Mr = ? | 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° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | |
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 | ? | ? | ? | ? |
Mr | ? | ? | ? | ? |
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 | ?, ?, ? | ?, ?, ? | ?, ?, ? | ?, ?, ? |
Rint | ? | ? | ? | ? |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | ?, ?, ? | ?, ?, ? | ?, ?, ? | ?, ?, ? |
No. of reflections | ? | ? | ? | ? |
No. of parameters | ? | ? | ? | ? |
No. of restraints | ? | ? | ? | ? |
Δρmax, Δρmin (e Å−3) | ?, ? | ?, ? | ?, ? | ?, ? |
| (BNN_2_P-3m) | (BNN_2_Pm3m) | (BNN_60_P-3m) | (BNN_60_Pm3m) |
Crystal data |
Chemical formula | ? | ? | ? | ? |
Mr | ? | ? | ? | ? |
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 | ?, ?, ? | ?, ?, ? | ?, ?, ? | ?, ?, ? |
Rint | ? | ? | ? | ? |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | ?, ?, ? | ?, ?, ? | ?, ?, ? | ?, ?, ? |
No. of reflections | ? | ? | ? | ? |
No. of parameters | ? | ? | ? | ? |
No. of restraints | ? | ? | ? | ? |
Δρmax, Δρmin (e Å−3) | ?, ? | ?, ? | ?, ? | ?, ? |
| (BZN_P-3m_240) | (BZN_P-3m_2) | (BZN_P-3m_60) | (BZN_Pm3m_240) |
Crystal data |
Chemical formula | ? | ? | ? | ? |
Mr | ? | ? | ? | ? |
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 | ?, ?, ? | ?, ?, ? | ?, ?, ? | ?, ?, ? |
Rint | ? | ? | ? | ? |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | ?, ?, ? | ?, ?, ? | ?, ?, ? | ?, ?, ? |
No. of reflections | ? | ? | ? | ? |
No. of parameters | ? | ? | ? | ? |
No. of restraints | ? | ? | ? | ? |
Δρmax, Δρmin (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 | ? | ? | ? | ? |
Mr | ? | ? | ? | ? |
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 | ?, ?, ? | ?, ?, ? | ?, ?, ? | ?, ?, ? |
Rint | ? | ? | ? | ? |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | ?, ?, ? | ?, ?, ? | ?, ?, ? | ?, ?, ? |
No. of reflections | ? | ? | ? | ? |
No. of parameters | ? | ? | ? | ? |
No. of restraints | ? | ? | ? | ? |
Δρmax, Δρmin (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 | ? | ? | ? | ? |
Mr | ? | ? | ? | ? |
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 | ?, ?, ? | ?, ?, ? | ?, ?, ? | ?, ?, ? |
Rint | ? | ? | ? | ? |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | ?, ?, ? | ?, ?, ? | ?, ?, ? | ?, ?, ? |
No. of reflections | ? | ? | ? | ? |
No. of parameters | ? | ? | ? | ? |
No. of restraints | ? | ? | ? | ? |
Δρmax, Δρmin (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 | ? | ? | ? | ? |
Mr | ? | ? | ? | ? |
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 | ?, ?, ? | ?, ?, ? | ?, ?, ? | ?, ?, ? |
Rint | ? | ? | ? | ? |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | ?, ?, ? | ?, ?, ? | ?, ?, ? | ?, ?, ? |
No. of reflections | ? | ? | ? | ? |
No. of parameters | ? | ? | ? | ? |
No. of restraints | ? | ? | ? | ? |
Δρmax, Δρmin (e Å−3) | ?, ? | ?, ? | ?, ? | ?, ? |
| (mix_0.35_BZN_Pm3m_2) | (mix_0.35_BZN_Pm3m_72) | (surface_5-4-15_phase) |
Crystal data |
Chemical formula | ? | ? | ? |
Mr | ? | ? | ? |
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 | ?, ?, ? | ?, ?, ? | ?, ?, ? |
Rint | ? | ? | ? |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | ?, ?, ? | ?, ?, ? | ?, ?, ? |
No. of reflections | ? | ? | ? |
No. of parameters | ? | ? | ? |
No. of restraints | ? | ? | ? |
Δρmax, Δρmin (e Å−3) | ?, ? | ?, ? | ?, ? |
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