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 ***
***********************
MULLITE
10, analogue, f-sillimanite, DF
K(0.67)Al(6)O(9.33)
Orthorhombic P bam Z = 2
Pbam
24 .3 .1903
Ref.Str.:
Fischer R.X., Schmucker M., Angerer P., Schneider H. (2001)
* Amer. Mineral., 86, 1513-1518
Reserv:
In original - mullite_K. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.6934 alpha = 90.0
b = 7.6727 beta = 90.0
c = 2.9323 gamma = 90.0
Unit cell volume (cub. angs.) = 173.09
Molar volume ( cub.cm/mol.) = 52.13
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.5 0.5 2.7 K = 0.34, K = 0.0
2 0.0 0.0 0.0 1.02 Al = 1.00
3 0.1543 0.33 0.5 0.82 Al = 0.67, Al = 0.0
4 0.2678 0.1918 0.5 0.9 Al = 0.33, Al = 0.0
5 0.3622 0.4178 0.5 1.5 O = 1.00
6 0.4412 0.0525 0.5 0.4 O = 0.33, O = 0.0
7 0.1346 0.2078 0.0 1.2 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.5 0.5
2 2 0.0 0.0 0.0
3 3 0.1543 0.33 0.5
4 4 0.2678 0.1918 0.5
5 5 0.3622 0.4178 0.5
6 6 0.4412 0.0525 0.5
7 7 0.1346 0.2078 0.0
8 3 0.8457 0.67 0.5
9 4 0.7322 0.8082 0.5
10 5 0.6378 0.5822 0.5
11 6 0.5588 0.9475 0.5
12 7 0.8654 0.7922 0.0
13 1 0.5 0.0 0.5
14 2 0.5 0.5 0.0
15 3 0.3457 0.83 0.5
16 4 0.2322 0.6918 0.5
17 5 0.1378 0.9178 0.5
18 6 0.0588 0.5525 0.5
19 7 0.3654 0.7078 0.0
20 3 0.6543 0.17 0.5
21 4 0.7678 0.3082 0.5
22 5 0.8622 0.0822 0.5
23 6 0.9412 0.4475 0.5
24 7 0.6346 0.2922 0.0
X-ray density (g/cm cub.) = 3.24
MU (1/cm) = 127.841 Mass attenuation coefficient (cm**2/g) = 39.514
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 K ,K 3.228 12
2.857 5
2.872 7
2.872 7
2.857 5
2.872 7
2.872 7
2.9942 6
0.6057 6
2.9942 6
2.9942 6
0.6057 6
2.9942 6
2 Al 2.316 6
1.9012 7
1.9012 7
1.9161 5
1.9161 5
1.9161 5
1.9161 5
3 Al ,Al 2.316 5
1.7355 5
1.7469 7
1.7469 7
1.8586 6
1.871 6
4 Al ,Al 2.316 4
1.88 5
1.7094 6
1.793 7
1.793 7
5 O 3.264 12
2.9323 5
2.9323 5
2.868 6
2.795 7
2.795 7
2.4671 5
2.5528 6
2.6648 7
2.6648 7
3.2469 6
2.7332 7
2.7332 7
6 O ,O 3.264 14
2.868 5
2.9323 6
2.9323 6
3.0221 7
3.0221 7
3.1727 6
1.2114 6
3.1727 6
2.5528 5
3.0797 7
3.0797 7
3.2469 5
2.7831 7
2.7832 7
7 O 3.264 14
2.795 5
2.795 5
3.0221 6
3.0221 6
2.9323 7
2.9323 7
2.6648 5
2.6648 5
3.0797 6
3.0797 6
2.7332 5
2.7332 5
2.7832 6
2.7832 6
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 8.151 16.302 0.092 96.54 4 15.6 313.9
2 2 0 0 11.551 23.103 0.13 46.99 2 6.8 14.5
3 0 2 0 11.583 23.166 0.13 46.72 2 3.6 4.0
4 2 1 0 12.944 25.888 0.145 37.0 4 29.7 436.5
5 1 2 0 12.965 25.931 0.146 36.87 4 15.0 110.9
6 0 0 1 15.23 30.459 0.171 26.18 2 36.6 233.8
7 2 2 0 16.473 32.947 0.184 22.1 4 46.5 637.0
8 1 1 1 17.368 34.736 0.194 19.7 8 32.3 548.4
9 3 1 0 18.463 36.927 0.206 17.23 4 1.1 0.3
10 1 3 0 18.505 37.009 0.206 17.14 4 10.7 26.1
11 2 0 1 19.287 38.575 0.214 15.65 4 24.8 128.5
12 0 2 1 19.307 38.615 0.215 15.61 4 3.0 1.9
13 2 1 1 20.196 40.391 0.224 14.13 8 13.5 68.8
14 1 2 1 20.21 40.42 0.224 14.1 8 27.3 279.9
15 3 2 0 21.18 42.36 0.235 12.7 4 10.7 19.6
16 2 3 0 21.203 42.406 0.235 12.67 4 35.7 215.8
17 2 2 1 22.74 45.479 0.251 10.82 8 3.4 3.3
18 4 0 0 23.609 47.217 0.26 9.94 2 15.9 16.7
19 0 4 0 23.676 47.353 0.261 9.88 2 16.7 18.5
20 3 1 1 24.297 48.594 0.267 9.32 8 22.4 125.2
21 1 3 1 24.33 48.66 0.267 9.29 8 4.2 4.4
22 4 1 0 24.386 48.772 0.268 9.24 4 11.5 16.3
23 1 4 0 24.448 48.895 0.269 9.19 4 14.4 25.6
24 3 3 0 25.173 50.346 0.276 8.59 4 6.6 5.0
25 3 2 1 26.532 53.064 0.29 7.62 8 18.5 69.7
26 2 3 1 26.551 53.103 0.29 7.61 8 7.4 11.1
27 4 2 0 26.616 53.231 0.291 7.57 4 28.6 82.5
28 2 4 0 26.662 53.324 0.291 7.54 4 24.5 60.5
29 4 0 1 28.617 57.234 0.311 6.42 4 13.3 15.2
30 0 4 1 28.676 57.352 0.311 6.39 4 28.2 67.9
31 4 1 1 29.299 58.597 0.318 6.09 8 3.9 2.4
32 1 4 1 29.353 58.706 0.318 6.06 8 6.8 7.5
33 3 3 1 29.996 59.991 0.325 5.78 8 50.2 388.9
34 4 3 0 30.073 60.145 0.325 5.74 4 1.3 0.1
35 3 4 0 30.098 60.195 0.326 5.73 4 4.5 1.5
36 5 1 0 30.702 61.405 0.331 5.48 4 1.0 0.1
37 1 5 0 30.787 61.574 0.332 5.45 4 3.0 0.7
38 4 2 1 31.288 62.575 0.337 5.26 8 23.7 78.8
39 2 4 1 31.33 62.659 0.338 5.24 8 4.0 2.2
40 0 0 2 31.693 63.387 0.341 5.11 2 75.8 196.3
41 5 2 0 32.641 65.282 0.35 4.8 4 26.8 46.1
42 2 5 0 32.713 65.426 0.351 4.77 4 19.4 24.0
43 1 1 2 32.968 65.936 0.353 4.69 8 7.7 7.5
44 2 0 2 34.211 68.422 0.365 4.34 4 2.7 0.4
45 0 2 2 34.224 68.449 0.365 4.34 4 0.7 0.0
46 4 3 1 34.456 68.912 0.367 4.28 8 2.9 1.0
47 3 4 1 34.48 68.959 0.367 4.27 8 16.1 29.6
48 4 4 0 34.551 69.102 0.368 4.26 4 23.4 31.1
49 2 1 2 34.829 69.659 0.371 4.19 8 17.1 32.6
50 1 2 2 34.839 69.679 0.371 4.18 8 8.3 7.7
51 5 1 1 35.043 70.086 0.373 4.13 8 21.0 48.7
52 1 5 1 35.122 70.244 0.373 4.12 8 36.6 147.3
53 5 3 0 35.748 71.497 0.379 3.97 4 18.4 18.0
54 3 5 0 35.801 71.601 0.38 3.96 4 19.5 20.0
55 2 2 2 36.657 73.313 0.388 3.79 8 28.4 81.3
56 5 2 1 36.866 73.731 0.389 3.75 8 33.7 113.5
57 6 0 0 36.922 73.845 0.39 3.73 2 30.9 23.8
58 2 5 1 36.934 73.867 0.39 3.73 8 22.6 50.7
59 0 6 0 37.039 74.077 0.391 3.71 2 26.4 17.3
60 6 1 0 37.522 75.044 0.395 3.63 4 17.2 14.3
61 1 6 0 37.634 75.268 0.396 3.61 4 13.5 8.7
62 3 1 2 37.839 75.678 0.398 3.57 8 5.4 2.8
63 1 3 2 37.865 75.73 0.398 3.57 8 11.2 11.9
64 4 4 1 38.684 77.368 0.406 3.44 8 7.2 4.8
65 6 2 0 39.301 78.603 0.411 3.35 4 9.9 4.4
66 2 6 0 39.403 78.805 0.412 3.33 4 5.7 1.4
67 3 2 2 39.614 79.228 0.414 3.3 8 7.3 4.7
68 2 3 2 39.63 79.26 0.414 3.3 8 17.8 28.1
69 5 3 1 39.834 79.668 0.416 3.28 8 12.2 13.1
70 3 5 1 39.884 79.769 0.416 3.27 8 10.5 9.5
71 5 4 0 39.924 79.848 0.417 3.26 4 2.6 0.3
72 4 5 0 39.952 79.905 0.417 3.26 4 5.1 1.1
73 6 0 1 40.969 81.939 0.426 3.14 4 0.9 0.0
74 0 6 1 41.082 82.164 0.427 3.13 4 2.1 0.2
75 4 0 2 41.347 82.693 0.429 3.1 4 6.4 1.7
76 0 4 2 41.397 82.793 0.429 3.1 4 10.3 4.4
77 6 1 1 41.552 83.104 0.431 3.08 8 0.6 0.0
78 1 6 1 41.661 83.322 0.431 3.07 8 1.4 0.2
79 4 1 2 41.928 83.856 0.434 3.04 8 7.8 4.9
80 1 4 2 41.975 83.95 0.434 3.04 8 6.3 3.2
81 6 3 0 42.222 84.444 0.436 3.02 4 13.4 7.3
82 3 6 0 42.306 84.612 0.437 3.01 4 1.5 0.1
83 3 3 2 42.53 85.06 0.439 2.99 8 5.3 2.2
84 6 2 1 43.292 86.583 0.445 2.93 8 7.0 3.9
85 2 6 1 43.391 86.782 0.446 2.93 8 16.2 20.4
86 4 2 2 43.666 87.332 0.448 2.91 8 18.4 26.4
87 2 4 2 43.703 87.406 0.448 2.9 8 16.2 20.3
88 5 4 1 43.904 87.808 0.45 2.89 8 16.1 19.9
89 4 5 1 43.932 87.864 0.45 2.89 8 5.7 2.5
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 8.151 16.302 5.43272 313.9 49.3 49.9 5.6
2 2 0 0 11.551 23.103 3.8467 14.5 2.3 2.3 5.6
3 2 1 0 12.944 25.888 3.43874 547.4 85.9 86.4 5.6
4 0 0 1 15.23 30.459 2.93231 233.8 36.7 36.8 5.6
5 2 2 0 16.473 32.947 2.71636 637.0 100.0 100.0 5.6
6 1 1 1 17.368 34.736 2.58043 548.4 86.1 86.0 5.7
7 1 3 0 18.505 37.009 2.42697 26.1 4.1 4.1 5.7
8 2 0 1 19.287 38.575 2.33202 130.4 20.5 20.4 5.7
9 1 2 1 20.21 40.42 2.22972 348.7 54.7 54.4 5.7
10 2 3 0 21.203 42.406 2.12979 235.3 36.9 36.6 5.7
11 4 0 0 23.609 47.217 1.92335 16.7 2.6 2.6 5.7
12 0 4 0 23.676 47.353 1.91817 18.5 2.9 2.9 5.7
13 3 1 1 24.297 48.594 1.87204 125.2 19.6 19.3 5.7
14 4 1 0 24.386 48.772 1.86563 16.3 2.6 2.5 5.7
15 1 4 0 24.448 48.895 1.8612 25.6 4.0 4.0 5.7
16 3 2 1 26.532 53.064 1.72439 80.8 12.7 12.4 5.8
17 4 2 0 26.616 53.231 1.71937 82.5 12.9 12.7 5.8
18 2 4 0 26.662 53.324 1.71659 60.5 9.5 9.3 5.8
19 4 0 1 28.617 57.234 1.60826 15.2 2.4 2.3 5.8
20 0 4 1 28.676 57.352 1.60523 67.9 10.7 10.4 5.8
21 1 4 1 29.353 58.706 1.57139 7.5 1.2 1.1 5.8
22 3 3 1 29.996 59.991 1.54077 388.9 61.1 59.2 5.8
23 4 2 1 31.288 62.575 1.4832 78.8 12.4 11.9 5.8
24 0 0 2 31.693 63.387 1.46616 196.3 30.8 29.7 5.9
25 5 2 0 32.641 65.282 1.4281 46.1 7.2 7.0 5.9
26 2 5 0 32.713 65.426 1.42531 24.0 3.8 3.6 5.9
27 1 1 2 32.968 65.936 1.41551 7.5 1.2 1.1 5.9
28 3 4 1 34.48 68.959 1.36065 29.6 4.7 4.4 5.9
29 4 4 0 34.551 69.102 1.35818 31.1 4.9 4.7 5.9
30 2 1 2 34.829 69.659 1.34868 40.3 6.3 6.0 5.9
31 5 1 1 35.043 70.086 1.34151 48.7 7.6 7.3 5.9
32 1 5 1 35.122 70.244 1.33887 147.3 23.1 22.0 5.9
33 5 3 0 35.748 71.497 1.31846 18.0 2.8 2.7 5.9
34 3 5 0 35.801 71.601 1.31679 20.0 3.1 3.0 5.9
35 2 2 2 36.657 73.313 1.29021 81.3 12.8 12.1 6.0
36 5 2 1 36.866 73.731 1.28392 113.5 17.8 16.9 6.0
37 2 5 1 36.934 73.867 1.2819 74.5 11.7 11.1 6.0
38 0 6 0 37.039 74.077 1.27878 17.3 2.7 2.6 6.0
39 6 1 0 37.522 75.044 1.26469 14.3 2.3 2.1 6.0
40 1 6 0 37.634 75.268 1.26148 8.7 1.4 1.3 6.0
41 1 3 2 37.865 75.73 1.25494 14.7 2.3 2.2 6.0
42 2 3 2 39.63 79.26 1.20766 32.8 5.1 4.8 6.0
43 5 3 1 39.834 79.668 1.2025 13.1 2.0 1.9 6.0
44 3 5 1 39.884 79.769 1.20123 9.5 1.5 1.4 6.0
45 6 3 0 42.222 84.444 1.14625 7.3 1.1 1.1 6.1
46 2 6 1 43.391 86.782 1.12127 20.4 3.2 2.9 6.1
47 4 2 2 43.666 87.332 1.11562 26.4 4.1 3.8 6.2
48 2 4 2 43.703 87.406 1.11486 20.3 3.2 2.9 6.2
49 5 4 1 43.904 87.808 1.11079 22.4 3.5 3.2 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)
|