perovskite atlas Structures, modes and phase transitions · Josu M. Igartua · UPV/EHU

Table 5.5 · Thesis 3 · Iturbe 2012

Table 5.5 · Thesis 3 · Iturbe 2012

status thesis-only · visibility public · id tbl:thesis-03.5.5

Crystal structure data and refinement results for \mathrm{SrNdCoRuO}_{6} from NPD at 653 K using P 4_{2} / n model. Cell parameters: a=7.8688(4) \AA; c=7.8728(8) \AA; V=487.47(6) \AA^{3}. Reliability factors (NPD): R_{p}=8.75 \%, R_{\text {wp }}=11.6 \%, R_{\text {exp }}=4.80 \%, R_{\text {Bragg }}=15.8 \%. The B_{\text {iso }} value for Co and Ru cations was fixed in 0.5 \AA^{2} in order to guarantee the convergence of the refinement.

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Thesis 3 · Iturbe 2012
Table
5.5
Atom Site x y z B_{i s o}\left(\AA^{2}\right) Occupancy
Sr/Nd 2a 0.25 0.25 0.25 1.28(6) 0.5/0.5
Sr/Nd 4e 0.75 0.25 0.775(1) 1.28(6) 0.5/0.5
Sr/Nd 2b 0.75 0.75 0.25 1.28(6) 0.5/0.5
Co 4d 0.5 0.5 0.5 0.5 1
Ru 4c 0 0 0 0.5 1
O1 8g 0.031(2) 0.013(2) 0.227(1) 1.57(6) 1
O2 8g 0.240(2) -0.049(1) -0.023(1) 1.57(6) 1
O3 8g 0.040(1) 0.264(2) -0.033(1) 1.57(6) 1

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