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

Table 13.2 · Thesis 2 · Faik 2009

Table 13.2 · Thesis 2 · Faik 2009

status thesis-only · visibility public · id tbl:thesis-02.13.2

Crystal structure and R. factors for \mathrm{Ca}_{2} \mathrm{ScSbO}_{6}, the atomic positions were refined in space group P 2_{1} / n at room temperature from x-ray and E9 neutron data. The cell parameters are: a=5.5088(1) \AA; \mathrm{b}=5.6226(1) \AA; c=7.8601(1); \beta=90.02(1) \circ; \mathrm{V}=243.46(1) \AA^{3}

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Thesis 2 · Faik 2009
Table
13.2
Atom Site x y z \mathrm{B}\left(\AA^{2}\right) Occupancy
Ca 4e 0.0150(9) 0.0461(4) 0.2490(4) 0.28(6) 1.00
Sb 2c 0 1/2 0 0.18(3) 1.00
Sc 2d 1/2 0 0 0.59(6) 1.00
O1 4e 0.292(2) 0.303(2) 0.052(2) 0.48(3) 1.00
O2 4e 0.299(2) 0.284(2) 0.444(2) 0.48(3) 1.00
O3 4e 0.908(2) 0.468(1) 0.244(1) 0.48(3) 1.00

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