Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
PYROLUSITE
1, f-pyrolusite
MnO(2)
Tetragonal P 4(2)/mnm Z = 2
P4(2)/mnm
14 .2 .1992
Ref.Str.:
Waychunas Glenn A. (1991)
* Reviews in Mineralogy, Vol.25.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.398 alpha = 90.0
b = 4.398 beta = 90.0
c = 2.873 gamma = 90.0
Unit cell volume (cub. angs.) = 55.57
Molar volume ( cub.cm/mol.) = 16.74
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Mn = 1.00
2 0.302 0.302 0.0 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.302 0.302 0.0
3 2 0.698 0.698 0.0
4 1 0.5 0.5 0.5
5 2 0.198 0.802 0.5
6 2 0.802 0.198 0.5
X-ray density (g/cm cub.) = 5.19
MU (1/cm) = 34.028 Mass attenuation coefficient (cm**2/g) = 6.552
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mn 2.724 6
1.8784 2
1.8784 2
1.8921 2
1.8921 2
1.8921 2
1.8921 2
2 O 3.264 13
2.873 2
2.873 2
2.463 2
3.1764 2
3.1764 2
2.6661 2
2.6661 2
2.6661 2
2.6661 2
2.6661 2
2.6661 2
2.6661 2
2.6661 2
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 1 0 16.716 33.431 0.161 21.41 4 43.3 5207.1
2 1 0 1 21.831 43.663 0.208 11.87 8 30.5 2850.9
3 2 0 0 24.001 48.003 0.227 9.58 4 19.8 486.4
4 1 1 1 25.078 50.157 0.237 8.67 8 18.0 726.5
5 2 1 0 27.05 54.1 0.254 7.3 8 10.9 225.5
6 2 1 1 33.444 66.889 0.308 4.55 16 35.2 2920.5
7 2 2 0 35.117 70.233 0.322 4.12 4 39.9 850.9
8 0 0 2 38.511 77.022 0.348 3.46 2 42.8 411.6
9 3 1 0 40.026 80.053 0.36 3.25 8 24.6 507.9
10 2 2 1 40.851 81.701 0.366 3.15 8 4.9 19.8
11 3 0 1 43.234 86.468 0.383 2.94 8 37.4 1065.1
12 1 1 2 43.305 86.611 0.383 2.93 8 28.2 603.7
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (angs.):
No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si)
( degree ) (angstrem) *100 *100
1 1 1 0 16.716 33.431 3.10986 5207.1 100.0 100.0 5.7
2 1 0 1 21.831 43.663 2.40527 2850.9 54.8 54.2 5.7
3 2 0 0 24.001 48.003 2.199 486.4 9.3 9.2 5.7
4 1 1 1 25.078 50.157 2.11029 726.5 14.0 13.7 5.7
5 2 1 0 27.05 54.1 1.96685 225.5 4.3 4.2 5.8
6 2 1 1 33.444 66.889 1.62296 2920.5 56.1 53.8 5.9
7 2 2 0 35.117 70.233 1.55493 850.9 16.3 15.6 5.9
8 0 0 2 38.511 77.022 1.4365 411.6 7.9 7.4 6.0
9 3 1 0 40.026 80.053 1.39077 507.9 9.8 9.1 6.0
10 3 0 1 43.234 86.468 1.30582 1065.1 20.5 18.8 6.1
11 1 1 2 43.305 86.611 1.30409 603.7 11.6 10.7 6.1
Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)
|