Alkali Cation Potential and Functionality in the Nanoporous Prussian Blue Analogues

Table 3

Structural parameters of Cs_0.31Mn[Fe(CN)₆]_0.79·2.9H₂O obtained the Rietveld analysis with the (𝐹𝑚3𝑚; Z = 4) model. The reliable parameters were 𝑅_wp=6.4%, 𝑅_𝐼=8.0%, and 𝑆=2.29. The lattice constant is 𝑎=1.06057(2) nm. O_l and O_z are ligand and zeolite oxygens, respectively.

Atom	Site	𝑔	𝑥	𝑦	𝑧	𝐵 (A^2)
Cs	8c	0.155(2)	1/4	1/4	1/4	2.33(5)
Fe	4a	0.79(1)	0	0	0	2.33
Mn	4b	1	1/2	1/2	1/2	2.33
C	24e	0.79	0.201(1)	0	0	4.47(17)
N	24e	0.79	0.304(1)	0	0	4.47
Ol	24e	0.21	0.201	0	0	4.47
Oz	32f	0.200(4)	0.2	0.2	0.2	4.47