Generating MnO2 Nanoparticles Using Simulated ... - Semantic Scholar

the insertion and extraction of cations, and hence charge,3 which is central .... Figure 3. Snaphots of the atom positions comprising the MnO2 nanopar...
0 downloads 12 Views 15KB Size
Rigid Ion Model

Experimental [1]

Calculated Lattice Parameter a

4.400759

4.414000

b

4.400759

4.414000

c

2.924859

2.860000

α, β, γ

90.00000

90.00000

Mn core

0.000 0.000 0.000

0.000 0.000 0.000

O core

0.302 0.302 0.000

0.306 0.306 0.000

Fractional co-ordinates

Table 1s. Calculated and experimental [1] lattice parameters and structural parameters of pyrolusite.

Rigid Ion Model

Experimental [2]

Calculated Lattice Parameter a

9.181232

9.264000

b

2.964725

2.859000

c

4.344457

4.513000

α, β, γ

90.00000

90.00000

Mn core

0.132 0.250 0.112

0.139 0.250 0.029

O core

0.763 0.250 0.062

-0.209 0.250 0.215

O core

0.988 0.250 0.783

-0.055 0.250 -0.277

Fractional co-ordinates

Table 2s. Calculated and experimental [2] lattice parameters and structural parameters of ramsdellite. [1] Brenet, J., C.R. Acad. Sci. Paris, 1950 230, 1360; Bull. Soc. France Min. 1950, 75, 409 [2] Miura, H.; Kudou, H.; Choi, J.H. and Hariya, Y., JFHGA, 1990 22, 611