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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SILLIMANITE
1, f-sillimanite
Al(2)SiO(5)
Orthorhombic P bnm Z = 4
Pbnm
25 .5 .1988
Ref.Str.:
Burnham C.W. (1963)
* Z. Kristallogr., 118, 127-148
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.4856 alpha = 90.0
b = 7.6738 beta = 90.0
c = 5.7698 gamma = 90.0
Unit cell volume (cub. angs.) = 331.43
Molar volume ( cub.cm/mol.) = 49.91
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3599 0.4078 0.75 0.0 O = 1.00
2 0.3576 0.4352 0.25 0.0 O = 1.00
3 0.4753 0.0008 0.75 0.0 O = 1.00
4 0.1248 0.2237 0.5164 0.0 O = 1.00
5 0.1535 0.3404 0.75 0.0 Si = 1.00
6 0.0 0.0 0.0 0.0 Al = 1.00
7 0.1419 0.3447 0.25 0.0 Al = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3599 0.4078 0.75
2 2 0.3576 0.4352 0.25
3 3 0.4753 0.0008 0.75
4 4 0.1248 0.2237 0.5164
5 5 0.1535 0.3404 0.75
6 6 0.0 0.0 0.0
7 7 0.1419 0.3447 0.25
8 1 0.6401 0.5922 0.25
9 2 0.6424 0.5648 0.75
10 3 0.5247 0.9992 0.25
11 4 0.8752 0.7763 0.4836
12 5 0.8465 0.6596 0.25
13 7 0.8581 0.6553 0.75
14 4 0.8752 0.7763 0.0164
15 6 0.0 0.0 0.5
16 4 0.1248 0.2237 0.9836
17 1 0.1401 0.9078 0.75
18 2 0.1424 0.9352 0.25
19 3 0.0247 0.5008 0.75
20 4 0.3752 0.7237 0.5164
21 5 0.3465 0.8404 0.75
22 6 0.5 0.5 0.0
23 7 0.3581 0.8447 0.25
24 1 0.8599 0.0922 0.25
25 2 0.8576 0.0648 0.75
26 3 0.9753 0.4992 0.25
27 4 0.6248 0.2763 0.4836
28 5 0.6535 0.1596 0.25
29 7 0.6419 0.1553 0.75
30 4 0.6248 0.2763 0.0164
31 6 0.5 0.5 0.5
32 4 0.3752 0.7237 0.9836
X-ray density (g/cm cub.) = 3.25
MU (1/cm) = 105.069 Mass attenuation coefficient (cm**2/g) = 32.365
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 O 3.264 11
2.8926 2
2.8926 2
3.2405 3
2.6286 4
2.4338 2
2.6286 4
2.6087 3
2.776 4
2.7042 4
2.7042 4
2.776 4
2 O 3.264 10
2.8926 1
2.8926 1
2.8344 4
2.4338 1
2.8344 4
2.6984 4
2.9036 3
2.7026 4
2.7026 4
2.6984 4
3 O 3.264 9
3.2405 1
2.9085 3
2.9085 3
2.6087 1
2.6267 4
2.9036 2
2.8433 4
2.8433 4
2.6267 4
4 O 3.264 10
2.6286 1
2.8344 2
2.6957 4
3.0741 4
2.776 1
2.6984 2
2.6267 3
2.7042 1
2.7026 2
2.8433 3
5 Si 2.1 4
1.6293 1
1.6324 4
1.6324 4
1.5635 3
6 Al 2.316 6
1.9567 4
1.9567 4
1.9186 1
1.8612 2
1.9186 1
1.8612 2
7 Al 2.316 4
1.7577 2
1.8003 4
1.8003 4
1.7207 3
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 8.265 16.53 0.093 93.84 4 25.1 215.2
2 1 0 1 9.704 19.408 0.109 67.47 4 13.3 43.4
3 1 1 1 11.314 22.628 0.127 49.07 8 1.0 0.3
4 0 2 0 11.581 23.162 0.13 46.74 2 12.8 13.9
5 2 0 0 11.877 23.753 0.134 44.34 2 32.5 85.1
6 1 2 0 13.038 26.075 0.146 36.44 4 84.4 946.2
7 2 1 0 13.237 26.474 0.149 35.29 4 95.7 1176.5
8 0 2 1 13.951 27.902 0.156 31.57 4 4.7 2.5
9 1 2 1 15.197 30.393 0.17 26.3 8 8.4 13.4
10 2 1 1 15.37 30.74 0.172 25.67 8 8.1 12.3
11 0 0 2 15.486 30.972 0.173 25.26 2 67.5 209.3
12 2 2 0 16.709 33.417 0.187 21.43 4 64.5 324.2
13 1 1 2 17.652 35.305 0.197 19.01 8 65.7 598.2
14 2 2 1 18.481 36.962 0.206 17.19 8 5.8 4.2
15 1 3 0 18.556 37.112 0.207 17.04 4 47.5 140.1
16 3 1 0 18.942 37.884 0.211 16.28 4 16.7 16.5
17 0 2 2 19.515 39.03 0.217 15.24 4 18.6 19.2
18 3 0 1 19.654 39.308 0.218 15.01 4 6.6 2.4
19 2 0 2 19.701 39.402 0.219 14.93 4 45.9 114.7
20 1 3 1 20.188 40.376 0.224 14.14 8 5.8 3.5
21 1 2 2 20.46 40.919 0.227 13.72 8 90.2 812.6
22 3 1 1 20.548 41.096 0.228 13.59 8 4.8 2.3
23 2 1 2 20.594 41.188 0.228 13.52 8 0.6 0.0
24 2 3 0 21.392 42.783 0.237 12.42 4 62.0 173.6
25 3 2 0 21.607 43.214 0.239 12.14 4 29.0 37.1
26 2 3 1 22.855 45.711 0.252 10.7 8 16.7 21.8
27 3 2 1 23.06 46.12 0.254 10.49 8 5.9 2.6
28 2 2 2 23.102 46.203 0.255 10.44 8 12.4 11.8
29 0 4 0 23.673 47.345 0.261 9.88 2 20.9 7.8
30 4 0 0 24.306 48.612 0.267 9.31 2 79.4 106.8
31 1 0 3 24.426 48.852 0.268 9.2 4 2.4 0.2
32 1 4 0 24.487 48.974 0.269 9.15 4 0.0 0.0
33 1 3 2 24.545 49.09 0.27 9.1 8 2.9 0.6
34 3 1 2 24.855 49.709 0.273 8.85 8 38.6 96.0
35 0 4 1 25.032 50.064 0.275 8.7 4 6.6 1.4
36 4 1 0 25.066 50.133 0.275 8.68 4 24.1 18.4
37 1 1 3 25.184 50.368 0.276 8.59 8 10.0 6.3
38 3 3 0 25.547 51.094 0.28 8.31 4 36.1 39.4
39 1 4 1 25.814 51.629 0.283 8.12 8 3.4 0.7
40 4 1 1 26.372 52.745 0.288 7.73 8 4.0 0.9
41 0 2 3 26.616 53.231 0.291 7.57 4 7.2 1.4
42 2 4 0 26.82 53.639 0.293 7.44 4 64.0 111.0
43 3 3 1 26.836 53.673 0.293 7.43 8 4.1 0.9
44 2 3 2 26.874 53.748 0.293 7.41 8 8.2 3.6
45 3 2 2 27.056 54.111 0.295 7.29 8 41.5 91.6
46 4 2 0 27.255 54.51 0.297 7.17 4 82.9 179.5
47 1 2 3 27.366 54.732 0.298 7.11 8 3.2 0.5
48 2 1 3 27.474 54.947 0.299 7.04 8 7.3 2.8
49 2 4 1 28.068 56.136 0.305 6.71 8 5.3 1.4
50 4 2 1 28.491 56.982 0.31 6.49 8 1.9 0.2
51 0 4 2 28.828 57.656 0.313 6.31 4 96.7 214.9
52 4 0 2 29.382 58.763 0.318 6.05 4 70.6 109.9
53 2 2 3 29.539 59.078 0.32 5.98 8 4.7 1.0
54 1 4 2 29.541 59.082 0.32 5.98 8 30.0 39.2
55 4 1 2 30.052 60.104 0.325 5.75 8 23.4 22.9
56 3 0 3 30.376 60.752 0.328 5.62 4 5.1 0.5
57 3 4 0 30.429 60.858 0.329 5.59 4 9.3 1.7
58 3 3 2 30.479 60.958 0.329 5.57 8 115.4 540.1
59 4 3 0 30.664 61.328 0.331 5.5 4 5.6 0.6
60 1 3 3 30.767 61.533 0.332 5.46 8 3.2 0.4
61 1 5 0 30.819 61.638 0.333 5.44 4 9.5 1.8
62 3 1 3 31.033 62.067 0.335 5.35 8 4.3 0.7
63 3 4 1 31.585 63.171 0.34 5.15 8 8.7 2.8
64 5 1 0 31.615 63.23 0.34 5.14 4 12.2 2.8
65 2 4 2 31.619 63.238 0.34 5.14 8 2.7 0.3
66 4 3 1 31.815 63.631 0.342 5.07 8 14.1 7.4
67 1 5 1 31.967 63.935 0.344 5.02 8 8.3 2.5
68 4 2 2 32.013 64.025 0.344 5.0 8 39.2 56.0
69 5 0 1 32.11 64.22 0.345 4.97 4 5.8 0.6
70 0 0 4 32.277 64.553 0.347 4.91 2 161.7 233.8
71 5 1 1 32.748 65.495 0.351 4.76 8 8.2 2.3
72 2 3 3 32.8 65.599 0.352 4.75 8 6.4 1.4
73 2 5 0 32.85 65.701 0.352 4.73 4 54.0 50.2
74 3 2 3 32.961 65.922 0.353 4.7 8 12.2 5.1
75 5 2 0 33.524 67.048 0.358 4.53 4 70.7 82.5
76 1 1 4 33.574 67.149 0.359 4.52 8 14.2 6.6
77 2 5 1 33.961 67.923 0.363 4.41 8 13.0 5.5
78 0 4 3 34.549 69.098 0.368 4.26 4 12.4 2.4
79 5 2 1 34.624 69.249 0.369 4.24 8 17.5 9.5
80 0 2 4 34.785 69.57 0.37 4.2 4 10.0 1.5
81 2 0 4 34.91 69.821 0.371 4.17 4 19.5 5.8
82 3 4 2 34.927 69.855 0.372 4.16 8 15.8 7.6
83 4 4 0 35.1 70.2 0.373 4.12 4 62.2 58.1
84 4 3 2 35.146 70.293 0.374 4.11 8 4.8 0.7
85 1 4 3 35.196 70.392 0.374 4.1 8 8.7 2.3
86 1 5 2 35.291 70.582 0.375 4.08 8 75.4 169.0
87 1 2 4 35.43 70.859 0.376 4.04 8 55.0 89.2
88 2 1 4 35.523 71.046 0.377 4.02 8 59.2 102.7
89 4 1 3 35.663 71.325 0.378 3.99 8 2.4 0.2
90 5 1 2 36.036 72.072 0.382 3.91 8 38.8 42.9
91 3 3 3 36.054 72.108 0.382 3.91 8 3.2 0.3
92 3 5 0 36.102 72.205 0.382 3.9 4 33.0 15.5
93 4 4 1 36.178 72.357 0.383 3.88 8 0.6 0.0
94 5 3 0 36.595 73.19 0.387 3.8 4 23.9 7.9
95 0 6 0 37.032 74.065 0.391 3.71 2 60.6 24.8
96 2 4 3 37.107 74.213 0.392 3.7 8 4.7 0.6
97 3 5 1 37.169 74.337 0.392 3.69 8 5.8 0.9
98 2 5 2 37.2 74.4 0.392 3.68 8 84.8 192.7
99 2 2 4 37.336 74.671 0.394 3.66 8 43.9 51.3
100 4 2 3 37.473 74.945 0.395 3.63 8 1.7 0.1
101 5 3 1 37.656 75.312 0.397 3.6 8 4.4 0.5
102 1 6 0 37.661 75.323 0.397 3.6 4 27.2 9.7
103 5 2 2 37.839 75.678 0.398 3.57 8 77.1 154.8
104 0 6 1 38.089 76.178 0.4 3.53 4 10.6 1.4
105 6 0 0 38.127 76.254 0.401 3.52 2 91.9 54.1
106 1 3 4 38.436 76.872 0.404 3.47 8 43.5 47.8
107 3 1 4 38.677 77.354 0.406 3.44 8 24.9 15.5
108 1 6 1 38.712 77.425 0.406 3.43 8 3.2 0.3
109 6 1 0 38.72 77.44 0.406 3.43 4 44.8 25.0
110 4 4 2 39.344 78.688 0.412 3.34 8 41.0 41.0
111 2 6 0 39.528 79.057 0.413 3.32 4 27.4 9.1
112 6 1 1 39.762 79.525 0.415 3.29 8 14.3 4.9
113 3 4 3 40.217 80.435 0.419 3.23 8 2.0 0.1
114 2 3 4 40.292 80.584 0.42 3.22 8 31.3 23.0
115 3 5 2 40.308 80.617 0.42 3.22 8 1.2 0.0
116 4 3 3 40.426 80.852 0.421 3.2 8 12.3 3.6
117 3 2 4 40.441 80.882 0.421 3.2 8 21.6 10.9
118 4 5 0 40.473 80.945 0.421 3.2 4 34.5 13.9
119 6 2 0 40.483 80.967 0.421 3.2 4 24.7 7.1
120 1 5 3 40.564 81.128 0.422 3.19 8 1.9 0.1
121 2 6 1 40.565 81.13 0.422 3.19 8 2.3 0.1
122 5 0 3 40.694 81.387 0.423 3.17 4 10.4 1.3
123 5 4 0 40.74 81.481 0.424 3.17 4 10.8 1.3
124 5 3 2 40.785 81.569 0.424 3.16 8 46.5 49.7
125 0 6 2 41.208 82.417 0.428 3.12 4 29.5 9.9
126 5 1 3 41.277 82.553 0.428 3.11 8 13.9 4.4
127 4 5 1 41.504 83.008 0.43 3.09 8 0.9 0.0
128 6 2 1 41.515 83.029 0.43 3.08 8 8.7 1.7
129 5 4 1 41.77 83.541 0.432 3.06 8 13.0 3.7
130 1 6 2 41.82 83.639 0.433 3.06 8 0.9 0.0
131 0 4 4 41.922 83.843 0.434 3.05 4 8.0 0.7
132 6 0 2 42.274 84.547 0.437 3.01 4 33.9 12.6
133 4 0 4 42.394 84.789 0.438 3.0 4 50.7 28.1
134 2 5 3 42.398 84.796 0.438 3.0 8 17.7 6.8
135 1 0 5 42.485 84.97 0.438 3.0 4 12.2 1.6
136 1 4 4 42.531 85.062 0.439 2.99 8 8.4 1.5
137 3 6 0 42.592 85.184 0.439 2.99 4 18.6 3.8
138 6 1 2 42.853 85.706 0.441 2.97 8 0.8 0.0
139 4 1 4 42.973 85.947 0.442 2.96 8 20.4 9.0
140 5 2 3 43.017 86.035 0.443 2.95 8 8.8 1.7
141 1 1 5 43.064 86.128 0.443 2.95 8 6.3 0.9
142 3 3 4 43.346 86.692 0.446 2.93 8 28.5 17.3
143 6 3 0 43.388 86.776 0.446 2.93 4 29.8 9.4
144 3 6 1 43.616 87.231 0.448 2.91 8 1.2 0.0
145 2 6 2 43.646 87.291 0.448 2.91 8 26.3 14.7
146 0 2 5 44.19 88.381 0.452 2.87 4 0.1 0.0
147 2 4 4 44.354 88.709 0.454 2.86 8 47.5 47.0
148 6 3 1 44.41 88.819 0.454 2.86 8 3.9 0.3
149 4 4 3 44.486 88.973 0.455 2.86 8 6.1 0.8
150 4 5 2 44.576 89.152 0.456 2.85 8 32.5 21.9
151 6 2 2 44.587 89.174 0.456 2.85 8 28.6 17.0
152 4 2 4 44.707 89.414 0.457 2.84 8 59.3 72.9
153 1 2 5 44.797 89.594 0.457 2.84 8 9.9 2.0
154 5 4 2 44.841 89.682 0.458 2.84 8 29.2 17.6
155 2 1 5 44.885 89.771 0.458 2.83 8 2.3 0.1
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 8.265 16.53 5.35842 215.2 18.3 18.4 5.6
2 1 0 1 9.704 19.408 4.56984 43.4 3.7 3.7 5.6
3 0 2 0 11.581 23.162 3.8369 13.9 1.2 1.2 5.6
4 2 0 0 11.877 23.753 3.7428 85.1 7.2 7.2 5.6
5 1 2 0 13.038 26.075 3.41449 946.2 80.4 80.5 5.6
6 2 1 0 13.237 26.474 3.364 1176.5 100.0 100.0 5.6
7 1 2 1 15.197 30.393 2.93849 13.4 1.1 1.1 5.6
8 2 1 1 15.37 30.74 2.90613 12.3 1.0 1.0 5.6
9 0 0 2 15.486 30.972 2.8849 209.3 17.8 17.7 5.6
10 2 2 0 16.709 33.417 2.67921 324.2 27.6 27.4 5.7
11 1 1 2 17.652 35.305 2.54015 598.2 50.8 50.5 5.7
12 1 3 0 18.556 37.112 2.42051 140.1 11.9 11.8 5.7
13 3 1 0 18.942 37.884 2.37291 16.5 1.4 1.4 5.7
14 0 2 2 19.515 39.03 2.30583 19.2 1.6 1.6 5.7
15 2 0 2 19.701 39.402 2.28492 114.7 9.7 9.6 5.7
16 1 2 2 20.46 40.919 2.20366 812.6 69.1 68.2 5.7
17 2 3 0 21.392 42.783 2.11185 173.6 14.8 14.5 5.7
18 3 2 0 21.607 43.214 2.09178 37.1 3.2 3.1 5.7
19 2 3 1 22.855 45.711 1.98318 21.8 1.9 1.8 5.7
20 2 2 2 23.102 46.203 1.96318 11.8 1.0 1.0 5.7
21 4 0 0 24.306 48.612 1.8714 106.8 9.1 8.9 5.7
22 3 1 2 24.855 49.709 1.83262 96.0 8.2 8.0 5.7
23 4 1 0 25.066 50.133 1.81812 18.4 1.6 1.5 5.7
24 3 3 0 25.547 51.094 1.78614 39.4 3.4 3.3 5.8
25 2 4 0 26.82 53.639 1.70724 111.9 9.5 9.3 5.8
26 3 2 2 27.056 54.111 1.69346 91.6 7.8 7.6 5.8
27 4 2 0 27.255 54.51 1.682 179.5 15.3 14.8 5.8
28 0 4 2 28.828 57.656 1.59748 214.9 18.3 17.7 5.8
29 4 0 2 29.382 58.763 1.57 109.9 9.3 9.0 5.8
30 1 4 2 29.541 59.082 1.5623 39.2 3.3 3.2 5.8
31 4 1 2 30.052 60.104 1.53814 22.9 1.9 1.9 5.8
32 3 3 2 30.479 60.958 1.51863 540.1 45.9 44.2 5.8
33 4 2 2 32.013 64.025 1.45306 56.0 4.8 4.6 5.9
34 0 0 4 32.277 64.553 1.44245 233.8 19.9 19.0 5.9
35 2 5 0 32.85 65.701 1.42001 50.2 4.3 4.1 5.9
36 5 2 0 33.524 67.048 1.39471 82.5 7.0 6.7 5.9
37 3 4 2 34.927 69.855 1.34537 13.3 1.1 1.1 5.9
38 4 4 0 35.1 70.2 1.3396 58.1 4.9 4.7 5.9
39 1 5 2 35.291 70.582 1.33328 169.0 14.4 13.6 5.9
40 1 2 4 35.43 70.859 1.32875 89.2 7.6 7.2 5.9
41 2 1 4 35.523 71.046 1.32572 102.7 8.7 8.3 5.9
42 5 1 2 36.036 72.072 1.30935 43.2 3.7 3.5 5.9
43 3 5 0 36.102 72.205 1.30727 15.5 1.3 1.2 5.9
44 0 6 0 37.032 74.065 1.27897 24.8 2.1 2.0 6.0
45 2 5 2 37.2 74.4 1.27404 192.7 16.4 15.4 6.0
46 2 2 4 37.336 74.671 1.27008 51.3 4.4 4.1 6.0
47 5 2 2 37.839 75.678 1.25567 154.8 13.2 12.3 6.0
48 6 0 0 38.127 76.254 1.2476 54.1 4.6 4.3 6.0
49 1 3 4 38.436 76.872 1.23911 47.8 4.1 3.8 6.0
50 3 1 4 38.677 77.354 1.23258 15.5 1.3 1.2 6.0
51 6 1 0 38.72 77.44 1.23143 25.0 2.1 2.0 6.0
52 4 4 2 39.344 78.688 1.215 41.0 3.5 3.2 6.0
53 2 3 4 40.292 80.584 1.19112 23.1 2.0 1.8 6.1
54 3 2 4 40.441 80.882 1.18749 14.5 1.2 1.1 6.1
55 4 5 0 40.473 80.945 1.18671 20.9 1.8 1.7 6.1
56 5 3 2 40.785 81.569 1.17921 49.7 4.2 3.9 6.1
57 6 0 2 42.274 84.547 1.14511 12.6 1.1 1.0 6.1
58 4 0 4 42.394 84.789 1.14246 34.9 3.0 2.7 6.1
59 3 3 4 43.346 86.692 1.1222 17.3 1.5 1.3 6.1
60 2 6 2 43.646 87.291 1.11603 14.7 1.2 1.1 6.2
61 2 4 4 44.354 88.709 1.10183 47.0 4.0 3.6 6.2
62 4 5 2 44.576 89.152 1.09749 38.9 3.3 3.0 6.2
63 4 2 4 44.707 89.414 1.09495 72.9 6.2 5.6 6.2
64 5 4 2 44.841 89.682 1.09238 17.6 1.5 1.4 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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