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
