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The structure of the tetragonal phase of the A-site-substituted perovskite sodium bismuth titanate, Na0.5Bi0.5TiO3, has been determined by neutron powder diffraction at 698 K. The structure was refined in space group P4bm with a (= b) = 5.5191 (1), c = 3.9085 (1) Å, V = 119.055 (5) Å3, Z = 2 and Dx = 5.91 Mg m-3. The structure exhibits an unusual combination of in-phase (a0a0c+) tilts and antiparallel cation displacements along the polar c axis, which results in a new variant of the perovskite structure.
Supporting information
sodium bismuth titanate
top
Crystal data top
Bi0.5Na0.5O3Ti | V = 119.06 (1) Å3 |
Mr = 211.88 | Z = 2 |
Tetragonal, P4bm | Dx = 5.91 Mg m−3 |
Hall symbol: P 4 -2ab | ? radiation, λ = 1.595 Å |
a = 5.5191 (1) Å | T = 698 K |
c = 3.9085 (5) Å | ?, ? × ? × ? mm |
Data collection top
2θmin = 21.803°, 2θmax = 140.003°, 2θstep = 0.05° | |
Refinement top
Rp = ? | ? data points |
Rwp = ? | 39 parameters |
Rexp = ? | |
χ2 = 0.005 | |
Crystal data top
Bi0.5Na0.5O3Ti | V = 119.06 (1) Å3 |
Mr = 211.88 | Z = 2 |
Tetragonal, P4bm | ? radiation, λ = 1.595 Å |
a = 5.5191 (1) Å | T = 698 K |
c = 3.9085 (5) Å | ?, ? × ? × ? mm |
Data collection top
2θmin = 21.803°, 2θmax = 140.003°, 2θstep = 0.05° | |
Refinement top
Rp = ? | χ2 = 0.005 |
Rwp = ? | ? data points |
Rexp = ? | 39 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Na1 | 0.0 | 0.5 | 0.523 (4) | 0.05117 | .5 |
Bi2 | 0.0 | 0.5 | 0.523 (4) | 0.07167 | .5 |
Ti3 | 0.0 | 0.0 | 0.0 | 0.01591 | |
O4 | 0.0 | 0.0 | 0.515 (4) | 0.04778 | |
O5 | 0.270 (3) | 0.230 (3) | 0.026 (4) | 0.03766 | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Na1 | 0.048 (5) | 0.048 (5) | 0.058 (5) | −0.004 (2) | 0.0 | 0.0 |
Bi2 | 0.076 (4) | 0.076 (4) | 0.064 (8) | −0.003 (2) | 0.0 | 0.0 |
Ti3 | 0.021 (2) | 0.021 (2) | 0.006 (4) | 0.0 | 0.0 | 0.0 |
O4 | 0.068 (2) | 0.068 (2) | 0.008 (2) | 0.0 | 0.0 | 0.0 |
O5 | 0.026 (1) | 0.026 (1) | 0.061 (2) | −0.012 (2) | 0.009 (4) | −0.009 (4) |
Geometric parameters (Å, º) top
Na/Bi—O(1) | 2.7598 (1) | Na/Bi—O(2) | 2.6618 (1) |
Na/Bi—O(2) | 2.8666 (1) | Na/Bi—Ti | 3.4343 (1) |
Na/Bi—O(2) | 2.8822 (1) | Na/Bi—Ti | 3.3302 (1) |
Na/Bi—O(2) | 2.6449 (1) | | |
| | | |
Ti—Na/Bi—Ti | 111.919 (2) | Ti—Na/Bi—O(2) | 36.053 (1) |
Ti—Na/Bi—Ti | 71.739 (1) | Ti—Na/Bi—O(2) | 143.977 (1) |
Ti—Na/Bi—O(1) | 34.748 (1) | Ti—Na/Bi—O(2) | 88.951 (2) |
Ti—Na/Bi—O(1) | 146.667 (1) | Ti—Na/Bi—O(2) | 90.778 (2) |
Ti—Na/Bi—O(1) | 90.396 (1) | | |
Experimental details
Crystal data |
Chemical formula | Bi0.5Na0.5O3Ti |
Mr | 211.88 |
Crystal system, space group | Tetragonal, P4bm |
Temperature (K) | 698 |
a, c (Å) | 5.5191 (1), 3.9085 (5) |
V (Å3) | 119.06 (1) |
Z | 2 |
Radiation type | ?, λ = 1.595 Å |
Specimen shape, size (mm) | ?, ? × ? × ? |
|
Data collection |
Diffractometer | ? |
Specimen mounting | ? |
Data collection mode | ? |
Scan method | ? |
2θ values (°) | 2θmin = 21.803 2θmax = 140.003 2θstep = 0.05 |
|
Refinement |
R factors and goodness of fit | Rp = ?, Rwp = ?, Rexp = ?, χ2 = 0.005 |
No. of data points | ? |
No. of parameters | 39 |
No. of restraints | ? |
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