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 ***
***********************
CASSITERITE
7, td-rutile, at 10.5 GPa
SnO(2)
Orthorhombic P nnm Z = 2
R =0.0252 NR =519
20 .2 .20
Ref.Str.:
N. Curetti, M. Merli, S. Capella, P. Benna, A. Pavese (2019)
* Phys. Chem. Minerals, 46, 987-1002
R: Locality – Panasqueira Mines, Covilha, Castelo Branco, Portugal.
The structures of cassiterite at pressures up to 13.4 GPa.
and phase transition at 10.25 GPa. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.6579 alpha = 90.0
b = 4.647 beta = 90.0
c = 3.1589 gamma = 90.0
Unit cell volume (cub. angs.) = 68.38
Molar volume ( cub.cm/mol.) = 20.59
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 0.3059 0.3073 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 0.3059 0.3073 0.0
3 2 0.6941 0.6927 0.0
4 1 0.5 0.5 0.5
5 2 0.1941 0.8073 0.5
6 2 0.8059 0.1927 0.5
X-ray density (g/cm cub.) = 7.32
MU (1/cm) = 1493.212 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
2.0173 2
2.0173 2
2.0283 2
2.0283 2
2.0283 2
2.0283 2
2 O 3.264 11
3.1589 2
3.1589 2
2.545 2
2.8574 2
2.8574 2
2.8574 2
2.8574 2
2.864 2
2.864 2
2.864 2
2.864 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 13.541 27.082 0.152 33.64 4 89.3 22923.6
2 1 0 1 17.135 34.271 0.191 20.29 4 73.4 9345.1
3 0 1 1 17.148 34.297 0.191 20.25 4 73.2 9277.4
4 2 0 0 19.314 38.628 0.215 15.6 2 62.1 2572.9
5 0 2 0 19.361 38.722 0.215 15.51 2 62.3 2576.9
6 1 1 1 19.759 39.517 0.219 14.83 8 18.8 896.5
7 2 1 0 21.713 43.426 0.24 12.01 4 12.1 151.1
8 1 2 0 21.745 43.49 0.24 11.97 4 12.4 157.5
9 2 1 1 26.301 52.602 0.288 7.78 8 75.3 7540.1
10 1 2 1 26.329 52.658 0.288 7.76 8 75.1 7480.1
11 2 2 0 27.923 55.846 0.304 6.79 4 78.3 3562.5
12 0 0 2 29.189 58.378 0.317 6.14 2 83.4 1825.8
13 3 1 0 31.538 63.077 0.34 5.17 4 60.9 1640.4
14 1 3 0 31.604 63.209 0.34 5.14 4 60.9 1632.2
15 2 2 1 31.868 63.737 0.343 5.05 8 6.2 32.9
16 1 1 2 32.751 65.501 0.351 4.76 8 66.0 3547.3
17 3 0 1 33.559 67.119 0.359 4.52 4 75.5 2206.8
18 0 3 1 33.631 67.262 0.36 4.5 4 75.6 2201.9
19 3 1 1 35.248 70.496 0.375 4.09 8 6.1 25.9
20 1 3 1 35.31 70.621 0.375 4.07 8 5.8 23.5
21 2 0 2 36.105 72.209 0.382 3.9 4 51.6 886.4
22 0 2 2 36.136 72.271 0.383 3.89 4 51.7 889.4
23 3 2 0 36.633 73.265 0.387 3.79 4 4.1 5.5
24 2 3 0 36.671 73.342 0.388 3.78 4 3.9 4.8
25 2 1 2 37.744 75.488 0.397 3.59 8 7.5 34.1
26 1 2 2 37.767 75.533 0.398 3.58 8 7.6 35.7
27 3 2 1 40.135 80.269 0.418 3.24 8 50.7 1421.5
28 2 3 1 40.172 80.344 0.419 3.23 8 50.4 1405.6
29 4 0 0 41.413 82.826 0.429 3.09 2 59.2 464.2
30 0 4 0 41.532 83.063 0.43 3.08 2 58.7 455.0
31 2 2 2 42.541 85.082 0.439 2.99 8 62.9 2025.1
32 4 1 0 42.995 85.99 0.443 2.95 4 10.1 25.7
33 1 4 0 43.106 86.211 0.444 2.95 4 10.1 25.9
34 3 3 0 44.622 89.245 0.456 2.85 4 63.3 977.5
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 13.541 27.082 3.28977 22923.6 100.0 100.0 5.6
2 1 0 1 17.135 34.271 2.61439 18622.5 81.2 80.7 5.7
3 2 0 0 19.314 38.628 2.32895 2572.9 11.2 11.1 5.7
4 0 2 0 19.361 38.722 2.3235 2576.9 11.2 11.1 5.7
5 1 1 1 19.759 39.517 2.27854 896.5 3.9 3.9 5.7
6 2 1 1 26.301 52.602 1.73844 15020.2 65.5 63.9 5.8
7 2 2 0 27.923 55.846 1.64489 3562.5 15.5 15.1 5.8
8 0 0 2 29.189 58.378 1.57945 1825.8 8.0 7.7 5.8
9 3 1 0 31.538 63.077 1.47261 1640.4 7.2 6.9 5.9
10 1 3 0 31.604 63.209 1.46985 1632.2 7.1 6.8 5.9
11 1 1 2 32.751 65.501 1.42385 3547.3 15.5 14.8 5.9
12 3 0 1 33.559 67.119 1.39342 2206.8 9.6 9.2 5.9
13 0 3 1 33.631 67.262 1.39079 2201.9 9.6 9.2 5.9
14 2 0 2 36.105 72.209 1.30719 886.4 3.9 3.7 5.9
15 0 2 2 36.136 72.271 1.30623 889.4 3.9 3.7 5.9
16 3 2 1 40.135 80.269 1.195 1421.5 6.2 5.8 6.0
17 2 3 1 40.172 80.344 1.19408 1405.6 6.1 5.7 6.0
18 4 0 0 41.413 82.826 1.16447 464.2 2.0 1.9 6.1
19 0 4 0 41.532 83.063 1.16175 455.0 2.0 1.8 6.1
20 2 2 2 42.541 85.082 1.13927 2025.1 8.8 8.1 6.1
21 3 3 0 44.622 89.245 1.09659 977.5 4.3 3.9 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)
|