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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MULLITE
7, syn, f-sillimanite, DF
Al(4.68)Si(1.32)O(9.66)
Orthorhombic P bam Z = 1
R =0.061 NR =6901
13 .8 .1901
Ref.Str.:
D. Voll, Ch. Lengauer, A. Beran, H. Schneider (2001)
* Eur. J. Mineral., 13, 591-604
Reserv:
Rietveld refinement. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.5655 alpha = 90.0
b = 7.6883 beta = 90.0
c = 2.8851 gamma = 90.0
Unit cell volume (cub. angs.) = 167.81
Molar volume ( cub.cm/mol.) = 101.08
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 0.9 Al = 1.00
2 0.1488 0.3408 0.5 0.97 Al = 0.5 , Si = 0.33
3 0.2655 0.2069 0.5 1.2 Al = 0.17, Al = 0.0
4 0.1262 0.219 0.0 1.44 O = 1.00
5 0.3583 0.4223 0.5 1.35 O = 1.00
6 0.5 0.0 0.5 1.3 O = 0.49, O = 0.0
7 0.449 0.051 0.5 1.4 O = 0.17, O = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.1488 0.3408 0.5
3 3 0.2655 0.2069 0.5
4 4 0.1262 0.219 0.0
5 5 0.3583 0.4223 0.5
6 6 0.5 0.0 0.5
7 7 0.449 0.051 0.5
8 2 0.8512 0.6592 0.5
9 3 0.7345 0.7931 0.5
10 4 0.8738 0.781 0.0
11 5 0.6417 0.5777 0.5
12 7 0.551 0.949 0.5
13 1 0.5 0.5 0.0
14 2 0.3512 0.8408 0.5
15 3 0.2345 0.7069 0.5
16 4 0.3738 0.719 0.0
17 5 0.1417 0.9223 0.5
18 6 0.0 0.5 0.5
19 7 0.051 0.551 0.5
20 2 0.6488 0.1592 0.5
21 3 0.7655 0.2931 0.5
22 4 0.6262 0.281 0.0
23 5 0.8583 0.0777 0.5
24 7 0.949 0.449 0.5
X-ray density (g/cm cub.) = 3.14
MU (1/cm) = 100.509 Mass attenuation coefficient (cm**2/g) = 31.963
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Al 2.316 6
1.9356 4
1.9356 4
1.894 5
1.894 5
1.894 5
1.894 5
2 Al ,Si 2.316 6
1.7283 4
1.7283 4
1.7043 5
1.663 6
1.7774 7
1.7254 7
3 Al ,Al 2.316 4
1.7889 4
1.7889 4
1.7987 5
1.8341 7
4 O 3.264 16
2.8851 4
2.8851 4
2.7581 5
2.7581 5
3.1166 7
3.1166 7
2.7015 5
2.7015 5
2.7677 6
2.7677 6
2.9866 7
2.9866 7
2.7146 5
2.7146 5
2.6467 7
2.6467 7
5 O 3.264 13
2.7581 4
2.7581 4
2.8851 5
2.8851 5
2.936 7
2.4545 5
2.7015 4
2.7015 4
2.7758 6
2.5267 7
2.7146 4
2.7146 4
3.1034 7
6 O ,O 3.264 14
2.8851 6
2.8851 6
2.9371 7
0.5501 7
2.9371 7
2.9371 7
0.5501 7
2.9371 7
2.7677 4
2.7677 4
2.7758 5
2.7677 4
2.7677 4
2.7758 5
7 O ,O 3.264 17
3.1166 4
3.1166 4
2.936 5
2.9371 6
0.5501 6
2.9371 6
2.8851 7
2.8851 7
3.0878 7
1.1002 7
3.0878 7
2.9866 4
2.9866 4
2.5267 5
2.6467 4
2.6467 4
3.1034 5
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 8.212 16.425 0.093 95.08 4 18.8 475.4
2 0 2 0 11.559 23.118 0.13 46.92 2 0.4 0.1
3 2 0 0 11.749 23.499 0.132 45.35 2 7.7 18.9
4 1 2 0 12.989 25.978 0.146 36.73 4 30.6 488.5
5 2 1 0 13.117 26.234 0.147 35.98 4 39.0 776.2
6 0 0 1 15.485 30.97 0.173 25.26 2 29.7 157.9
7 2 2 0 16.6 33.2 0.185 21.74 4 33.5 346.2
8 1 1 1 17.626 35.251 0.197 19.08 8 27.8 419.0
9 1 3 0 18.502 37.005 0.206 17.15 4 22.3 121.0
10 3 1 0 18.751 37.502 0.209 16.65 4 7.2 12.4
11 0 2 1 19.5 39.001 0.217 15.27 4 2.8 1.7
12 2 0 1 19.62 39.24 0.218 15.06 4 28.1 169.2
13 1 2 1 20.426 40.852 0.227 13.77 8 35.5 492.5
14 2 1 1 20.512 41.024 0.227 13.65 8 6.3 15.5
15 2 3 0 21.288 42.575 0.236 12.56 4 31.0 171.4
16 3 2 0 21.426 42.853 0.237 12.38 4 11.9 24.9
17 2 2 1 23.018 46.036 0.254 10.53 8 4.4 5.8
18 0 4 0 23.625 47.251 0.26 9.93 2 11.7 9.7
19 4 0 0 24.033 48.066 0.264 9.55 2 28.6 55.4
20 1 4 0 24.424 48.848 0.268 9.21 4 7.8 7.9
21 1 3 1 24.501 49.003 0.269 9.14 8 2.1 1.1
22 3 1 1 24.7 49.4 0.271 8.97 8 18.0 83.0
23 4 1 0 24.797 49.594 0.272 8.89 4 8.8 9.9
24 3 3 0 25.374 50.748 0.278 8.44 4 10.0 12.0
25 2 4 0 26.713 53.426 0.292 7.51 4 23.1 56.8
26 2 3 1 26.785 53.571 0.293 7.46 8 0.6 0.1
27 3 2 1 26.902 53.804 0.294 7.39 8 18.4 71.2
28 4 2 0 26.993 53.986 0.295 7.33 4 30.2 95.0
29 0 4 1 28.786 57.573 0.313 6.34 4 39.2 138.4
30 4 0 1 29.142 58.283 0.316 6.16 4 25.0 54.8
31 1 4 1 29.485 58.969 0.319 6.0 8 8.2 11.4
32 4 1 1 29.813 59.626 0.323 5.85 8 7.4 9.1
33 3 4 0 30.257 60.515 0.327 5.66 4 0.2 0.0
34 3 3 1 30.324 60.649 0.328 5.64 8 47.7 363.9
35 4 3 0 30.409 60.817 0.329 5.6 4 0.8 0.1
36 1 5 0 30.743 61.486 0.332 5.47 4 7.7 4.6
37 5 1 0 31.254 62.509 0.337 5.27 4 6.2 2.9
38 2 4 1 31.522 63.044 0.339 5.17 8 6.7 6.7
39 4 2 1 31.775 63.55 0.342 5.08 8 23.5 79.7
40 0 0 2 32.274 64.548 0.347 4.91 2 70.2 171.8
41 2 5 0 32.735 65.469 0.351 4.77 4 23.0 35.9
42 5 2 0 33.168 66.335 0.355 4.63 4 29.8 58.3
43 1 1 2 33.556 67.111 0.359 4.52 8 9.4 11.2
44 3 4 1 34.767 69.535 0.37 4.2 8 11.1 14.8
45 0 2 2 34.773 69.546 0.37 4.2 4 0.6 0.0
46 4 4 0 34.846 69.692 0.371 4.18 4 25.3 38.1
47 2 0 2 34.854 69.707 0.371 4.18 4 4.1 1.0
48 4 3 1 34.908 69.816 0.371 4.17 8 0.1 0.0
49 1 5 1 35.219 70.439 0.374 4.09 8 31.0 111.5
50 1 2 2 35.405 70.809 0.376 4.05 8 17.3 34.5
51 2 1 2 35.464 70.929 0.377 4.04 8 21.7 53.8
52 5 1 1 35.697 71.395 0.379 3.98 8 16.4 30.4
53 3 5 0 35.925 71.849 0.381 3.94 4 17.9 17.9
54 5 3 0 36.241 72.482 0.384 3.87 4 14.2 11.0
55 0 6 0 36.951 73.902 0.39 3.73 2 20.6 11.2
56 2 5 1 37.09 74.18 0.391 3.7 8 32.3 109.8
57 2 2 2 37.271 74.543 0.393 3.67 8 20.7 44.8
58 5 2 1 37.5 75.0 0.395 3.63 8 32.3 107.9
59 1 6 0 37.567 75.135 0.396 3.62 4 13.9 9.9
60 6 0 0 37.654 75.308 0.397 3.6 2 33.2 28.1
61 6 1 0 38.247 76.494 0.402 3.5 4 19.0 17.9
62 1 3 2 38.4 76.801 0.403 3.48 8 17.8 31.4
63 3 1 2 38.555 77.11 0.405 3.46 8 10.3 10.5
64 4 4 1 39.1 78.199 0.409 3.38 8 13.0 16.1
65 2 6 0 39.397 78.793 0.412 3.33 4 9.8 4.5
66 6 2 0 40.009 80.019 0.417 3.25 4 12.4 7.1
67 3 5 1 40.136 80.273 0.418 3.24 8 4.1 1.6
68 4 5 0 40.211 80.422 0.419 3.23 4 11.6 6.2
69 2 3 2 40.218 80.437 0.419 3.23 8 14.1 18.1
70 3 2 2 40.314 80.627 0.42 3.22 8 8.0 5.9
71 5 4 0 40.383 80.765 0.421 3.21 4 3.4 0.5
72 5 3 1 40.442 80.883 0.421 3.2 8 16.8 25.7
73 0 6 1 41.129 82.258 0.427 3.12 4 3.7 0.6
74 1 6 1 41.727 83.455 0.432 3.06 8 1.2 0.1
75 6 0 1 41.812 83.623 0.433 3.06 4 7.0 2.1
76 0 4 2 41.884 83.769 0.433 3.05 4 5.9 1.5
77 4 0 2 42.187 84.374 0.436 3.02 4 14.9 9.5
78 6 1 1 42.39 84.779 0.438 3.0 8 0.7 0.0
79 3 6 0 42.398 84.797 0.438 3.0 4 3.9 0.7
80 1 4 2 42.481 84.962 0.438 3.0 8 1.6 0.2
81 4 1 2 42.765 85.529 0.441 2.97 8 6.6 3.7
82 6 3 0 42.908 85.817 0.442 2.96 4 12.3 6.3
83 3 3 2 43.209 86.418 0.444 2.94 8 7.1 4.2
84 2 6 1 43.516 87.031 0.447 2.92 8 12.9 13.8
85 6 2 1 44.119 88.237 0.452 2.88 8 9.5 7.4
86 2 4 2 44.266 88.532 0.453 2.87 8 15.4 19.4
87 4 5 1 44.317 88.635 0.453 2.87 8 11.0 9.8
88 5 4 1 44.487 88.973 0.455 2.86 8 11.8 11.3
89 4 2 2 44.492 88.984 0.455 2.86 8 19.6 31.1
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 1 0 8.212 16.425 5.39251 475.4 61.3 61.7 5.6
2 2 0 0 11.749 23.499 3.78275 18.9 2.4 2.4 5.6
3 1 2 0 12.989 25.978 3.42711 488.5 62.9 62.9 5.6
4 2 1 0 13.117 26.234 3.39417 776.2 100.0 100.0 5.6
5 0 0 1 15.485 30.97 2.8851 157.9 20.3 20.3 5.6
6 2 2 0 16.6 33.2 2.69625 346.2 44.6 44.3 5.6
7 1 1 1 17.626 35.251 2.54389 419.0 54.0 53.6 5.7
8 1 3 0 18.502 37.005 2.42729 121.0 15.6 15.4 5.7
9 3 1 0 18.751 37.502 2.39622 12.4 1.6 1.6 5.7
10 2 0 1 19.62 39.24 2.29402 169.2 21.8 21.5 5.7
11 1 2 1 20.426 40.852 2.20713 492.5 63.5 62.6 5.7
12 2 1 1 20.512 41.024 2.19825 15.5 2.0 2.0 5.7
13 2 3 0 21.288 42.575 2.1217 171.4 22.1 21.8 5.7
14 3 2 0 21.426 42.853 2.1086 24.9 3.2 3.2 5.7
15 0 4 0 23.625 47.251 1.92208 9.7 1.2 1.2 5.7
16 4 0 0 24.033 48.066 1.89137 55.4 7.1 7.0 5.7
17 1 4 0 24.424 48.848 1.86289 7.9 1.0 1.0 5.7
18 3 1 1 24.7 49.4 1.84335 83.0 10.7 10.5 5.7
19 4 1 0 24.797 49.594 1.83662 9.9 1.3 1.2 5.7
20 3 3 0 25.374 50.748 1.7975 12.0 1.5 1.5 5.8
21 2 4 0 26.713 53.426 1.71356 56.8 7.3 7.1 5.8
22 3 2 1 26.902 53.804 1.70239 71.2 9.2 8.9 5.8
23 4 2 0 26.993 53.986 1.69708 95.0 12.2 11.9 5.8
24 0 4 1 28.786 57.573 1.5996 138.4 17.8 17.2 5.8
25 4 0 1 29.142 58.283 1.58178 54.8 7.1 6.8 5.8
26 1 4 1 29.485 58.969 1.565 11.4 1.5 1.4 5.8
27 4 1 1 29.813 59.626 1.54933 9.1 1.2 1.1 5.8
28 3 3 1 30.324 60.649 1.52563 363.9 46.9 45.2 5.8
29 4 2 1 31.775 63.55 1.46278 79.7 10.3 9.8 5.9
30 0 0 2 32.274 64.548 1.44255 171.8 22.1 21.2 5.9
31 2 5 0 32.735 65.469 1.42447 35.9 4.6 4.4 5.9
32 5 2 0 33.168 66.335 1.40796 58.3 7.5 7.2 5.9
33 1 1 2 33.556 67.111 1.39355 11.2 1.4 1.4 5.9
34 3 4 1 34.767 69.535 1.35078 14.8 1.9 1.8 5.9
35 4 4 0 34.846 69.692 1.34813 39.1 5.0 4.8 5.9
36 1 5 1 35.219 70.439 1.33565 111.5 14.4 13.6 5.9
37 1 2 2 35.405 70.809 1.32957 34.5 4.4 4.2 5.9
38 2 1 2 35.464 70.929 1.32762 53.8 6.9 6.6 5.9
39 5 1 1 35.697 71.395 1.3201 30.4 3.9 3.7 5.9
40 3 5 0 35.925 71.849 1.31286 17.9 2.3 2.2 5.9
41 5 3 0 36.241 72.482 1.30295 11.0 1.4 1.3 5.9
42 0 6 0 36.951 73.902 1.28138 11.2 1.4 1.4 6.0
43 2 5 1 37.09 74.18 1.27727 109.8 14.1 13.3 6.0
44 2 2 2 37.271 74.543 1.27195 44.8 5.8 5.4 6.0
45 5 2 1 37.5 75.0 1.26533 107.9 13.9 13.1 6.0
46 1 6 0 37.567 75.135 1.26339 9.9 1.3 1.2 6.0
47 6 0 0 37.654 75.308 1.26092 28.1 3.6 3.4 6.0
48 6 1 0 38.247 76.494 1.24429 17.9 2.3 2.2 6.0
49 1 3 2 38.4 76.801 1.24008 31.4 4.0 3.8 6.0
50 3 1 2 38.555 77.11 1.23588 10.5 1.3 1.3 6.0
51 4 4 1 39.1 78.199 1.22137 16.1 2.1 1.9 6.0
52 2 3 2 40.218 80.437 1.19294 24.3 3.1 2.9 6.0
53 5 3 1 40.442 80.883 1.18747 25.7 3.3 3.1 6.1
54 4 0 2 42.187 84.374 1.14701 9.5 1.2 1.1 6.1
55 2 6 1 43.516 87.031 1.11869 13.8 1.8 1.6 6.1
56 2 4 2 44.266 88.532 1.10356 19.4 2.5 2.3 6.2
57 4 5 1 44.317 88.635 1.10256 9.8 1.3 1.1 6.2
58 4 2 2 44.492 88.984 1.09913 42.4 5.5 5.0 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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