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
2, alpha, t-corundum, at 2170'K, f-corundum, g-corundum
Al(2)O(3)
Hexagonal R 3(-)c Z = 6
R =0.038 NR =82
23 .5 .1989
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 = 4.844 alpha = 90.0
b = 4.844 beta = 90.0
c = 13.27 gamma = 120.0
Unit cell volume (cub. angs.) = 269.66
Molar volume ( cub.cm/mol.) = 27.07
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.3533 0.0 Al = 1.00
2 0.307 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 0.3533
2 2 0.307 0.0 0.25
3 2 0.0 0.307 0.25
4 2 0.693 0.693 0.25
5 1 0.6667 0.3333 0.6866
6 1 0.3333 0.6667 0.02
7 2 0.6667 0.6403 0.5833
8 2 0.0263 0.3597 0.9167
9 2 0.3597 0.0263 0.5833
10 2 0.6403 0.6667 0.9167
11 2 0.9737 0.3333 0.5833
12 2 0.3333 0.9736 0.9167
13 1 0.0 0.0 0.8533
14 2 0.307 0.307 0.75
15 2 0.0 0.693 0.75
16 2 0.693 0.0 0.75
17 1 0.6667 0.3333 0.1866
18 1 0.3333 0.6667 0.52
19 2 0.6667 0.0263 0.0833
20 2 0.0263 0.6667 0.4167
21 2 0.3597 0.3333 0.0833
22 2 0.6403 0.9737 0.4167
23 2 0.9737 0.6403 0.0833
24 2 0.3333 0.3597 0.4167
25 1 0.0 0.0 0.6467
26 1 0.3333 0.6667 0.3134
27 1 0.6667 0.3333 0.98
28 1 0.0 0.0 0.1467
29 1 0.3333 0.6667 0.8134
30 1 0.6667 0.3333 0.48
X-ray density (g/cm cub.) = 3.77
MU (1/cm) = 117.254 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
2.0225 2
2.0225 2
2.0225 2
1.8805 2
1.8806 2
1.8805 2
2 O 3.264 12
2.9134 2
2.5757 2
2.9135 2
2.9134 2
2.9135 2
2.5757 2
2.7787 2
2.6742 2
2.6743 2
2.7785 2
2.7787 2
2.7786 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 12.547 25.094 0.141 39.51 6 45.8 683.1
2 1 0 4 17.219 34.437 0.192 20.07 6 87.1 1255.5
3 1 1 0 18.544 37.088 0.206 17.06 6 62.8 555.2
4 0 0 6 20.382 40.764 0.226 13.84 2 15.4 9.1
5 1 1 3 21.259 42.519 0.235 12.6 12 77.2 1239.9
6 2 0 2 22.653 45.306 0.25 10.92 6 13.3 15.8
7 2 0 -4 25.752 51.504 0.282 8.16 6 98.5 653.5
8 1 1 6 28.141 56.282 0.306 6.67 12 105.7 1229.5
9 2 1 1 29.292 58.584 0.318 6.09 12 17.8 31.7
10 1 0 -8 29.958 59.915 0.324 5.79 6 50.2 120.4
11 2 1 -2 29.966 59.932 0.324 5.79 12 20.1 38.5
12 2 1 4 32.578 65.155 0.35 4.82 12 82.1 535.5
13 3 0 0 33.426 66.851 0.358 4.56 6 146.6 808.7
14 2 1 -5 34.465 68.93 0.367 4.28 12 15.3 16.4
15 2 0 8 36.301 72.603 0.384 3.86 6 29.9 28.4
16 1 0 10 37.504 75.008 0.395 3.63 6 88.2 232.8
17 1 1 9 37.706 75.412 0.397 3.59 12 46.8 130.0
18 2 1 7 39.296 78.593 0.411 3.35 12 13.5 10.0
19 2 2 0 39.499 78.999 0.413 3.32 6 57.8 91.6
20 3 0 -6 40.671 81.343 0.423 3.17 6 11.4 3.4
21 3 0 6 40.671 81.343 0.423 3.17 6 11.4 3.4
22 2 2 3 41.26 82.52 0.428 3.11 12 39.2 78.8
23 3 1 -1 41.65 83.301 0.431 3.07 12 8.9 4.1
24 2 1 -8 42.225 84.451 0.436 3.02 12 32.8 53.5
25 3 1 2 42.233 84.465 0.436 3.02 12 32.4 52.3
26 2 0 -10 43.384 86.767 0.446 2.93 6 67.9 111.4
27 0 0 12 44.152 88.303 0.452 2.88 2 53.1 22.3
28 3 1 -4 44.554 89.107 0.455 2.85 12 55.0 142.1
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 12.547 25.094 3.54576 683.1 54.4 54.8 5.6
2 1 0 4 17.219 34.437 2.60215 1255.5 100.0 100.0 5.7
3 1 1 0 18.544 37.088 2.422 555.2 44.2 44.1 5.7
4 1 1 3 21.259 42.519 2.12439 1239.9 98.8 98.0 5.7
5 2 0 2 22.653 45.306 1.99996 15.8 1.3 1.2 5.7
6 2 0 4 25.752 51.504 1.77288 653.5 52.1 51.1 5.8
7 1 1 6 28.141 56.282 1.63319 1229.5 97.9 95.6 5.8
8 2 1 1 29.292 58.584 1.57437 31.7 2.5 2.5 5.8
9 1 0 8 29.958 59.915 1.54254 158.8 12.7 12.3 5.8
10 2 1 4 32.578 65.155 1.43058 535.5 42.7 41.1 5.9
11 3 0 0 33.426 66.851 1.39834 808.7 64.4 61.9 5.9
12 2 1 5 34.465 68.93 1.36116 16.4 1.3 1.3 5.9
13 2 0 8 36.301 72.603 1.30107 28.4 2.3 2.1 6.0
14 1 0 10 37.504 75.008 1.26521 232.8 18.5 17.5 6.0
15 1 1 9 37.706 75.412 1.25943 130.0 10.4 9.8 6.0
16 2 2 0 39.499 78.999 1.211 91.6 7.3 6.8 6.0
17 2 2 3 41.26 82.52 1.16802 78.8 6.3 5.8 6.1
18 2 1 8 42.225 84.451 1.14617 105.8 8.4 7.8 6.1
19 2 0 10 43.384 86.767 1.12142 111.4 8.9 8.2 6.1
20 0 0 12 44.152 88.303 1.10583 22.3 1.8 1.6 6.2
21 3 1 4 44.554 89.107 1.09793 142.1 11.3 10.4 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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