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The room-temperature crystal structure of the B-site ordered complex perovskite strontium ytterbium niobate, Sr(Yb0.5Nb0.5)O3 [monoclinic, Z = 2, P21/n (set 2), a = 5.79095 (8), b = 5.82210 (7), c = 8.20358 (12) Å, β = 90.126 (1)°, with final Rwp = 0.0595, RBragg = 0.0203 for the neutron profile and Rwp = 0.0832, RBragg = 0.0193 for the X-ray profile, respectively], was determined by X-ray powder diffraction, high-resolution neutron powder diffraction and transmission electron microscopy. This compound shows a slight triclinic distortion from the prototype doubled cubic perovskite cell as a result of an a−a−c+-type oxygen octahedral tilting distortion. It is also shown that the site ordering of the different species of B-site cations, Yb3+ and Nb5+, inherently leads to a difference between the volumes of the YbO6 and NbO6 octahedra. This volume difference is shown to inevitably inhibit the rigid rotation of octahedra.
Supporting information
| Crystallographic Information File (CIF) Contains datablocks SYN_publ, Xray, Neutron |
| Rietveld powder data file (CIF format) Contains datablock Xray |
| Rietveld powder data file (CIF format) Contains datablock Neutron |
| Portable Document Format (PDF) file Supplementary material |
| Text file Supplementary material |
| Text file Supplementary material |
For both compounds, program(s) used to refine structure: RIETAN.
Crystal data top
Nb0.5O3SrYb0.5 | c = 8.20358 (12) Å |
Monoclinic, P21/n | β = 90.1262 (11)° |
Hall symbol: -P 2yn | Z = 2 |
a = 5.79095 (8) Å | Cu Kα radiation |
b = 5.82210 (7) Å | T = 295 K |
Data collection top
Rigaku Rotaflex diffractometer | 2θmin = 10.0°, 2θmax = 110.0°, 2θstep = 0.05° |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Sr(1) | 0.006 (2) | 0.0271 (3) | 0.2511 (7) | 0.66 (4)* | |
Yb(2) | 0.50000 | 0.00000 | 0.00000 | 0.32 (4)* | |
Nb(3) | 0.00000 | 0.50000 | 0.00000 | 0.26 (6)* | |
O1(4) | 0.19914 | 0.77266 | 0.03652 | 0.663* | |
O2(5) | 0.27028 | 0.30088 | −0.96467 | 0.663* | |
O3(6) | 0.42994 | 0.01538 | −0.26239 | 0.663* | |
Crystal data top
Nb0.5O3SrYb0.5 | c = 8.20358 Å |
Monoclinic, P21/n | β = 90.1262° |
Hall symbol: -P 2yn | Z = 2 |
a = 5.79095 Å | T = 295 K |
b = 5.82210 Å | |
Data collection top
HANARO HRPD diffractometer | 2θmin = 10.05°, 2θmax = 149.95°, 2θstep = 0.05° |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Sr(1) | 0.006 | 0.0271 | 0.2511 | 0.66* | |
Yb(2) | 0.50000 | 0.00000 | 0.00000 | 0.32* | |
Nb(3) | 0.00000 | 0.50000 | 0.00000 | 0.26* | |
O1(4) | 0.199 (2) | 0.773 (2) | 0.037 (2) | 0.66 (6)* | |
O2(5) | 0.270 (2) | 0.301 (2) | −0.965 (2) | 0.66 (6)* | |
O3(6) | 0.430 (2) | 0.015 (1) | −0.262 (2) | 0.66 (6)* | |
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