Review Article

Alkali Cation Potential and Functionality in the Nanoporous Prussian Blue Analogues

Table 1

Structural parameters used in the ab initio total energy calculation of AMn[Fe(CN)6] (A = Li, Na, K, Cs, and Rb). The lattice constants are a = b = 0.74730 nm and c = 1.056601 nm.

AtomSite

Fe2a1000
Mn2a1001/2
C8e10.324610.675391/2
C2a1000.82461
C2a1000.17539
N8e10.208840.791161/2
N2a1000.70884
N2a1000.29116
A2b11/20