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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CORUNDUM
1, alpha, t-corundum, f-corundum, g-corundum
Al(2)O(3)
Hexagonal R 3(-)c Z = 6
R3(-)c
29 .3 .1988
Ref.Str.:
Ishimata N., Miyata T., Minato J., Marumo F., Iwai S. (1980)
* Acta Cryst., B 36, 228-230
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.754 alpha = 90.0
b = 4.754 beta = 90.0
c = 12.99 gamma = 120.0
Unit cell volume (cub. angs.) = 254.25
Molar volume ( cub.cm/mol.) = 25.52
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.3523 0.0 Al = 1.00
2 0.3064 0.0 0.25 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 0.3523
2 2 0.3064 0.0 0.25
3 2 0.0 0.3064 0.25
4 2 0.6936 0.6936 0.25
5 1 0.6667 0.3333 0.6856
6 1 0.3333 0.6667 0.0189
7 2 0.6667 0.6397 0.5833
8 2 0.0269 0.3603 0.9167
9 2 0.3603 0.0269 0.5833
10 2 0.6397 0.6667 0.9167
11 2 0.9731 0.3333 0.5833
12 2 0.3333 0.973 0.9167
13 1 0.0 0.0 0.8523
14 2 0.3064 0.3064 0.75
15 2 0.0 0.6936 0.75
16 2 0.6936 0.0 0.75
17 1 0.6667 0.3333 0.1856
18 1 0.3333 0.6667 0.5189
19 2 0.6667 0.0269 0.0833
20 2 0.0269 0.6667 0.4167
21 2 0.3603 0.3333 0.0833
22 2 0.6397 0.9731 0.4167
23 2 0.9731 0.6397 0.0833
24 2 0.3333 0.3603 0.4167
25 1 0.0 0.0 0.6477
26 1 0.3333 0.6667 0.3144
27 1 0.6667 0.3333 0.9811
28 1 0.0 0.0 0.1477
29 1 0.3333 0.6667 0.8144
30 1 0.6667 0.3333 0.4811
X-ray density (g/cm cub.) = 3.99
MU (1/cm) = 124.36 Mass attenuation coefficient (cm**2/g) = 31.135
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Al 2.316 6
1.9715 2
1.9715 2
1.9715 2
1.852 2
1.852 2
1.852 2
2 O 3.264 12
2.8621 2
2.5229 2
2.8621 2
2.8621 2
2.8621 2
2.5229 2
2.7236 2
2.6187 2
2.6188 2
2.7234 2
2.7236 2
2.7235 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 0 -2 12.798 25.596 0.144 37.9 6 47.3 787.5
2 1 0 4 17.584 35.167 0.196 19.18 6 84.8 1278.6
3 1 1 0 18.908 37.817 0.21 16.35 6 62.7 597.4
4 0 0 6 20.842 41.683 0.231 13.17 2 11.8 5.7
5 1 1 3 21.695 43.391 0.24 12.03 12 76.0 1291.3
6 2 0 2 23.112 46.224 0.255 10.43 6 14.3 19.8
7 2 0 -4 26.297 52.595 0.288 7.78 6 96.5 672.8
8 1 1 6 28.767 57.533 0.312 6.35 12 106.8 1343.1
9 2 1 1 29.904 59.807 0.324 5.82 12 17.8 34.3
10 2 1 -2 30.598 61.196 0.33 5.52 12 20.9 44.9
11 1 0 -8 30.66 61.32 0.331 5.5 6 45.5 105.7
12 2 1 4 33.291 66.583 0.356 4.6 12 80.1 548.3
13 3 0 0 34.144 68.289 0.364 4.36 6 144.4 843.3
14 2 1 -5 35.24 70.48 0.375 4.09 12 15.3 17.7
15 2 0 8 37.171 74.342 0.392 3.69 6 25.5 22.3
16 1 0 10 38.447 76.895 0.404 3.47 6 88.0 249.8
17 1 1 9 38.635 77.271 0.405 3.44 12 45.7 133.4
18 2 1 7 40.241 80.482 0.419 3.22 12 13.5 10.8
19 2 2 0 40.399 80.799 0.421 3.21 6 57.4 98.1
20 3 0 -6 41.647 83.295 0.431 3.07 6 13.9 5.5
21 3 0 6 41.647 83.295 0.431 3.07 6 13.9 5.5
22 2 2 3 42.228 84.456 0.436 3.02 12 38.1 81.5
23 3 1 -1 42.623 85.247 0.44 2.98 12 8.9 4.3
24 3 1 2 43.229 86.459 0.445 2.94 12 33.1 59.6
25 2 1 -8 43.284 86.568 0.445 2.93 12 28.6 44.6
26 2 0 -10 44.521 89.042 0.455 2.85 6 67.7 121.3
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 0 2 12.798 25.596 3.47732 787.5 58.6 60.6 5.6
2 1 0 4 17.584 35.167 2.54976 1278.6 95.2 97.6 5.7
3 1 1 0 18.908 37.817 2.377 597.4 44.5 45.5 5.7
4 1 1 3 21.695 43.391 2.08368 1291.3 96.1 97.8 5.7
5 2 0 2 23.112 46.224 1.96234 19.8 1.5 1.5 5.7
6 2 0 4 26.297 52.595 1.73866 672.8 50.1 50.4 5.8
7 1 1 6 28.767 57.533 1.6006 1343.1 100.0 100.0 5.8
8 2 1 1 29.904 59.807 1.54507 34.3 2.6 2.5 5.8
9 2 1 2 30.598 61.196 1.51329 44.9 3.3 3.3 5.8
10 1 0 8 30.66 61.32 1.51052 105.7 7.9 7.8 5.8
11 2 1 4 33.291 66.583 1.40332 548.3 40.8 40.3 5.9
12 3 0 0 34.144 68.289 1.37236 843.3 62.8 61.7 5.9
13 2 1 5 35.24 70.48 1.33496 17.7 1.3 1.3 5.9
14 2 0 8 37.171 74.342 1.27488 22.3 1.7 1.6 6.0
15 1 0 10 38.447 76.895 1.2388 249.8 18.6 18.0 6.0
16 1 1 9 38.635 77.271 1.23371 133.4 9.9 9.6 6.0
17 2 2 0 40.399 80.799 1.1885 98.1 7.3 7.0 6.1
18 2 2 3 42.228 84.456 1.14611 81.5 6.1 5.8 6.1
19 3 1 2 43.229 86.459 1.12463 59.6 4.4 4.2 6.1
20 2 1 8 43.284 86.568 1.12349 44.6 3.3 3.1 6.1
21 2 0 10 44.521 89.042 1.09856 121.3 9.0 8.5 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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