Skip to main content
. 2020 May 13;53(Pt 3):710–721. doi: 10.1107/S1600576720004616

Table 1. Refined parameters for the different models.

Columns headed ‘PDF’ refer to calculations with the original algorithm and those headed ‘Powder’ refer to the new algorithm.

  CeO2 (PDF) CeO2 (Powder) Si (PDF) Si (Powder)
wR (%) 12 6.7 6.7 6.8
a (Å) 5.4123 (2) 5.4143 (4) 5.3839 (5) 5.3841 (4)
B(Ce/Si) (Å2) 0.2268 (2) 0.220 (3) 0.529 (2) 0.543 (2)
B(O) (Å2) 1.552 (1) 0.384 (9)    
C clin3)     0.0209 (2) 0.0249 (3)
ρ0−3) 0.02429 (5)   0.048646 (5)  
Scale 0.3210 (6) 0.2741 (1) 0.949 (9) 0.945 (4)
Q broad 2.62 (7) × 10−3   0.0 (1) × 10−4  
Q damp−1) 2.075 (4) × 10−2   0.05672 (8)  
η   0.097 (2)   0.16 (1)
ηL−1)   −0.006 (1)    
u   5.8 (3) × 10−5   2.1 (4) × 10−5
v−1)   −1.49 (2) × 10−4   −4.1 (8) × 10−4
w−2)   2.42 (5) × 10−3   1.97 (3) × 10−2
Q zero−1)   −2.90 (5) × 10−3