Institute of Experimental Mineralogy
Russian Academy of Sciences
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142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
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*** W W W - X R A Y P O L ***
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CASSITERITE
4, t-rutile
SnO(2)
Tetragonal P 4(2)/mnm Z = 2
P4(2)/mnm
16 .2 .1900
Ref.Str.:
A. Bolzan, C. Fong, B.J. Kennedy and C.J. Howard (1997)
* Acta Cryst., B53, 373-380
Reserv:
In original - rutile[19]. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.7373 alpha = 90.0
b = 4.7373 beta = 90.0
c = 3.1864 gamma = 90.0
Unit cell volume (cub. angs.) = 71.51
Molar volume ( cub.cm/mol.) = 21.54
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 Sn = 1.00
2 0.3056 0.3056 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 0.3056 0.3056 0.0
3 2 0.6944 0.6944 0.0
4 1 0.5 0.5 0.5
5 2 0.1944 0.8056 0.5
6 2 0.8056 0.1944 0.5
X-ray density (g/cm cub.) = 7.0
MU (1/cm) = 1427.739 Mass attenuation coefficient (cm**2/g) = 204.081
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Sn 2.856 6
2.0475 2
2.0475 2
2.0577 2
2.0577 2
2.0577 2
2.0577 2
2 O 3.264 11
3.1864 2
3.1864 2
2.6045 2
2.9029 2
2.9029 2
2.9029 2
2.9029 2
2.9029 2
2.9029 2
2.9029 2
2.9029 2
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 1 0 13.294 26.588 0.149 34.97 4 89.5 21914.2
2 1 0 1 16.938 33.876 0.189 20.81 8 73.6 17639.1
3 2 0 0 18.977 37.955 0.211 16.22 4 62.3 4919.4
4 1 1 1 19.49 38.979 0.217 15.29 8 19.0 867.9
5 2 1 0 21.32 42.64 0.236 12.52 8 12.3 295.2
6 2 1 1 25.888 51.775 0.283 8.06 16 75.7 14440.7
7 2 2 0 27.38 54.761 0.299 7.1 4 79.3 3486.7
8 0 0 2 28.913 57.826 0.314 6.27 2 83.8 1722.2
9 3 1 0 30.942 61.885 0.334 5.39 8 61.5 3192.5
10 2 2 1 31.303 62.605 0.337 5.25 8 6.1 30.6
11 1 1 2 32.369 64.739 0.348 4.88 8 66.3 3357.1
12 3 0 1 32.984 65.968 0.353 4.69 8 76.2 4260.9
13 3 1 1 34.623 69.245 0.369 4.24 16 6.3 52.2
14 2 0 2 35.639 71.277 0.378 4.0 8 51.8 1677.6
15 3 2 0 35.892 71.783 0.381 3.94 8 4.2 10.6
16 2 1 2 37.224 74.448 0.393 3.68 16 7.5 65.6
17 3 2 1 39.356 78.712 0.412 3.34 16 51.0 2713.9
18 4 0 0 40.571 81.142 0.422 3.19 4 59.9 894.8
19 2 2 2 41.857 83.714 0.433 3.05 8 63.6 1930.9
20 4 1 0 42.098 84.197 0.435 3.03 8 10.3 50.3
21 3 3 0 43.618 87.235 0.448 2.91 4 64.0 931.2
22 3 1 2 44.893 89.786 0.458 2.83 16 51.9 2392.6
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (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 13.294 26.588 3.34981 21914.2 100.0 100.0 5.6
2 1 0 1 16.938 33.876 2.64397 17639.1 80.5 80.0 5.7
3 2 0 0 18.977 37.955 2.36868 4919.4 22.4 22.2 5.7
4 1 1 1 19.49 38.979 2.30873 867.9 4.0 3.9 5.7
5 2 1 0 21.32 42.64 2.11861 295.2 1.3 1.3 5.7
6 2 1 1 25.888 51.775 1.76423 14440.7 65.9 64.3 5.8
7 2 2 0 27.38 54.761 1.67491 3486.7 15.9 15.5 5.8
8 0 0 2 28.913 57.826 1.5932 1722.2 7.9 7.6 5.8
9 3 1 0 30.942 61.885 1.49808 3192.5 14.6 14.0 5.8
10 1 1 2 32.369 64.739 1.43876 3357.1 15.3 14.7 5.9
11 3 0 1 32.984 65.968 1.4149 4260.9 19.4 18.6 5.9
12 2 0 2 35.639 71.277 1.32198 1677.6 7.7 7.2 5.9
13 3 2 1 39.356 78.712 1.21469 2713.9 12.4 11.5 6.0
14 4 0 0 40.571 81.142 1.18434 894.8 4.1 3.8 6.1
15 2 2 2 41.857 83.714 1.15437 1930.9 8.8 8.1 6.1
16 3 3 0 43.618 87.235 1.1166 931.2 4.2 3.9 6.2
17 3 1 2 44.893 89.786 1.09138 2392.6 10.9 9.9 6.2
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)
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