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
20, analogue, DF
Al(4.77)Ge(1.23)O(9.62)
Orthorhombic P bam Z = 1
Pbam
15 .12 .15
Ref.Str.:
Saalfeld H., Gerlach H. (1991)
* Z. Kristallogr., 195, 65-73
L: $Al2.383 Ge0.617 O4.809$
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.644 alpha = 90.0
b = 7.76 beta = 90.0
c = 2.923 gamma = 90.0
Unit cell volume (cub. angs.) = 173.38
Molar volume ( cub.cm/mol.) = 104.44
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 0.0 Al = 1.00
2 0.3499 0.1606 0.5 0.0 Al = 0.5 , Ge = 0.31
3 0.2308 0.2966 0.5 0.0 Al = 0.19, Al = 0.0
4 0.1369 0.0799 0.5 0.0 O = 1.00
5 0.3708 0.2875 0.0 0.0 O = 1.00
6 0.0 0.5 0.5 0.0 O = 0.43, O = 0.0
7 0.0437 0.4547 0.5 0.0 O = 0.19, 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 0.3499 0.1606 0.5
3 3 0.2308 0.2966 0.5
4 4 0.1369 0.0799 0.5
5 5 0.3708 0.2875 0.0
6 6 0.0 0.5 0.5
7 7 0.0437 0.4547 0.5
8 2 0.6501 0.8394 0.5
9 3 0.7692 0.7034 0.5
10 4 0.8631 0.9201 0.5
11 5 0.6292 0.7125 0.0
12 7 0.9563 0.5453 0.5
13 1 0.5 0.5 0.0
14 2 0.1501 0.6606 0.5
15 3 0.2692 0.7966 0.5
16 4 0.3631 0.5799 0.5
17 5 0.1292 0.7875 0.0
18 6 0.5 0.0 0.5
19 7 0.4563 0.9547 0.5
20 2 0.8499 0.3394 0.5
21 3 0.7308 0.2034 0.5
22 4 0.6369 0.4201 0.5
23 5 0.8708 0.2125 0.0
24 7 0.5437 0.0453 0.5
X-ray density (g/cm cub.) = 3.56
MU (1/cm) = 141.745 Mass attenuation coefficient (cm**2/g) = 39.769
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Al 2.316 6
1.9014 4
1.9014 4
1.9014 4
1.9014 4
1.9221 5
1.9221 5
2 Al ,Ge 2.412 6
1.7445 4
1.7695 5
1.7695 5
1.694 6
1.7929 7
1.7306 7
3 Al ,Al 2.316 4
1.8284 4
1.8128 5
1.8128 5
1.8843 7
4 O 3.264 13
2.923 4
2.923 4
2.8157 5
2.8157 5
2.9944 7
2.4327 4
2.6996 5
2.6996 5
2.8439 6
2.6277 7
2.7078 5
2.7078 5
3.1211 7
5 O 3.264 16
2.8157 4
2.8157 4
2.923 5
2.923 5
3.1735 7
3.1735 7
2.6996 4
2.6996 4
2.8441 6
2.8441 6
3.0385 7
3.0385 7
2.7078 4
2.7078 4
2.7231 7
2.7231 7
6 O ,O 3.264 14
2.923 6
2.923 6
2.963 7
0.4849 7
2.963 7
2.963 7
0.4849 7
2.963 7
2.8439 4
2.8441 5
2.8441 5
2.8439 4
2.8441 5
2.8441 5
7 O ,O 3.264 17
2.9944 4
3.1735 5
3.1735 5
2.963 6
0.4849 6
2.963 6
2.923 7
2.923 7
3.0797 7
0.9699 7
3.0797 7
2.6277 4
3.0385 5
3.0385 5
3.1211 4
2.7231 5
2.7231 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 8.132 16.263 0.092 97.02 4 14.7 280.2
2 0 2 0 11.451 22.902 0.129 47.86 2 8.7 24.0
3 2 0 0 11.627 23.254 0.131 46.35 2 1.2 0.4
4 1 2 0 12.864 25.728 0.145 37.49 4 42.2 888.5
5 2 1 0 12.983 25.965 0.146 36.77 4 53.5 1401.8
6 0 0 1 15.279 30.559 0.171 26.0 2 49.1 416.6
7 2 2 0 16.433 32.866 0.184 22.22 4 39.6 463.1
8 1 1 1 17.403 34.805 0.194 19.61 8 34.2 608.9
9 1 3 0 18.323 36.646 0.204 17.52 4 31.1 225.3
10 3 1 0 18.553 37.107 0.207 17.05 4 15.8 56.9
11 0 2 1 19.265 38.53 0.214 15.69 4 5.7 6.8
12 2 0 1 19.375 38.751 0.215 15.49 4 33.9 236.5
13 1 2 1 20.181 40.361 0.224 14.15 8 50.5 958.6
14 2 1 1 20.26 40.521 0.225 14.03 8 5.3 10.4
15 2 3 0 21.074 42.148 0.233 12.84 4 31.2 166.6
16 3 2 0 21.203 42.405 0.235 12.67 4 18.0 54.5
17 2 2 1 22.744 45.489 0.251 10.82 8 1.5 0.7
18 0 4 0 23.394 46.788 0.258 10.15 2 0.4 0.0
19 4 0 0 23.771 47.541 0.262 9.79 2 44.0 126.2
20 1 4 0 24.182 48.364 0.266 9.42 4 0.6 0.0
21 1 3 1 24.218 48.437 0.266 9.38 8 12.3 38.0
22 3 1 1 24.402 48.805 0.268 9.22 8 10.4 26.7
23 4 1 0 24.527 49.054 0.269 9.12 4 19.3 45.1
24 3 3 0 25.109 50.218 0.275 8.64 4 23.8 65.2
25 2 4 0 26.441 52.882 0.289 7.68 4 27.7 78.7
26 2 3 1 26.475 52.949 0.289 7.66 8 0.4 0.0
27 3 2 1 26.583 53.166 0.29 7.59 8 26.5 141.8
28 4 2 0 26.7 53.399 0.292 7.52 4 37.9 143.3
29 0 4 1 28.46 56.92 0.309 6.5 4 51.1 226.2
30 4 0 1 28.788 57.577 0.313 6.33 4 38.5 124.9
31 1 4 1 29.149 58.298 0.316 6.16 8 19.6 63.0
32 4 1 1 29.452 58.905 0.319 6.02 8 14.7 34.6
33 3 4 0 29.936 59.873 0.324 5.8 4 1.4 0.2
34 3 3 1 29.968 59.936 0.324 5.79 8 68.7 726.7
35 4 3 0 30.076 60.152 0.325 5.74 4 0.8 0.0
36 1 5 0 30.427 60.854 0.329 5.59 4 5.1 1.9
37 5 1 0 30.899 61.799 0.333 5.41 4 3.3 0.8
38 2 4 1 31.159 62.317 0.336 5.31 8 4.3 2.6
39 4 2 1 31.392 62.784 0.338 5.22 8 22.1 67.9
40 0 0 2 31.806 63.612 0.342 5.07 2 95.5 308.0
41 2 5 0 32.39 64.779 0.348 4.88 4 39.7 102.1
42 5 2 0 32.789 65.578 0.352 4.75 4 45.0 128.1
43 1 1 2 33.072 66.145 0.354 4.66 8 7.4 6.8
44 0 2 2 34.277 68.554 0.366 4.33 4 6.2 2.2
45 2 0 2 34.351 68.703 0.366 4.31 4 0.2 0.0
46 3 4 1 34.357 68.714 0.366 4.3 8 16.3 30.4
47 4 4 0 34.457 68.915 0.367 4.28 4 36.8 77.0
48 4 3 1 34.486 68.973 0.368 4.27 8 3.1 1.1
49 1 5 1 34.813 69.626 0.371 4.19 8 41.2 189.4
50 1 2 2 34.9 69.799 0.371 4.17 8 28.2 88.5
51 2 1 2 34.955 69.91 0.372 4.16 8 35.3 137.7
52 5 1 1 35.254 70.508 0.375 4.08 8 21.5 50.3
53 3 5 0 35.53 71.061 0.377 4.02 4 24.8 32.8
54 5 3 0 35.822 71.644 0.38 3.96 4 18.6 18.3
55 0 6 0 36.554 73.108 0.387 3.81 2 39.0 38.5
56 2 5 1 36.654 73.308 0.388 3.79 8 46.7 220.0
57 2 2 2 36.739 73.478 0.388 3.77 8 27.6 76.4
58 5 2 1 37.032 74.064 0.391 3.71 8 51.0 257.0
59 1 6 0 37.16 74.32 0.392 3.69 4 20.4 20.4
60 6 0 0 37.201 74.402 0.392 3.68 2 49.6 60.2
61 6 1 0 37.786 75.571 0.398 3.58 4 28.5 38.6
62 1 3 2 37.857 75.713 0.398 3.57 8 26.5 66.8
63 3 1 2 37.999 75.998 0.4 3.54 8 17.4 28.6
64 4 4 1 38.62 77.24 0.405 3.45 8 21.0 40.5
65 2 6 0 38.958 77.916 0.408 3.4 4 6.2 1.8
66 6 2 0 39.522 79.044 0.413 3.32 4 8.0 2.8
67 2 3 2 39.645 79.289 0.414 3.3 8 16.8 24.8
68 3 5 1 39.65 79.3 0.414 3.3 8 12.7 14.2
69 3 2 2 39.732 79.465 0.415 3.29 8 13.4 15.7
70 4 5 0 39.745 79.49 0.415 3.29 4 19.5 16.6
71 5 4 0 39.903 79.806 0.416 3.27 4 12.1 6.4
72 5 3 1 39.931 79.861 0.417 3.26 8 18.9 31.1
73 0 6 1 40.638 81.275 0.423 3.18 4 13.9 8.2
74 1 6 1 41.225 82.451 0.428 3.11 8 2.7 0.6
75 6 0 1 41.265 82.531 0.428 3.11 4 16.1 10.8
76 0 4 2 41.29 82.58 0.428 3.11 4 1.0 0.0
77 4 0 2 41.568 83.137 0.431 3.08 4 28.5 33.2
78 6 1 1 41.834 83.668 0.433 3.05 8 5.1 2.1
79 1 4 2 41.876 83.752 0.433 3.05 8 3.2 0.8
80 3 6 0 41.906 83.812 0.434 3.05 4 5.7 1.3
81 4 1 2 42.136 84.273 0.435 3.03 8 14.8 17.7
82 6 3 0 42.374 84.749 0.437 3.0 4 16.5 10.9
83 3 3 2 42.582 85.164 0.439 2.99 8 18.7 27.8
84 2 6 1 42.98 85.96 0.443 2.96 8 20.5 33.1
85 6 2 1 43.534 87.067 0.447 2.92 8 15.4 18.3
86 2 4 2 43.627 87.254 0.448 2.91 8 20.9 33.9
87 4 5 1 43.753 87.506 0.449 2.9 8 19.3 28.7
88 4 2 2 43.834 87.669 0.45 2.89 8 27.9 60.1
89 5 4 1 43.909 87.817 0.45 2.89 8 25.8 51.2
90 1 7 0 44.596 89.193 0.456 2.85 4 15.6 9.2
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 8.132 16.263 5.44567 280.2 20.0 20.1 5.6
2 0 2 0 11.451 22.902 3.88 24.0 1.7 1.7 5.6
3 1 2 0 12.864 25.728 3.45981 888.5 63.4 63.4 5.6
4 2 1 0 12.983 25.965 3.42869 1401.8 100.0 100.0 5.6
5 0 0 1 15.279 30.559 2.923 416.6 29.7 29.6 5.6
6 2 2 0 16.433 32.866 2.72284 463.1 33.0 32.9 5.6
7 1 1 1 17.403 34.805 2.57545 608.9 43.4 43.1 5.7
8 1 3 0 18.323 36.646 2.45018 225.3 16.1 15.9 5.7
9 3 1 0 18.553 37.107 2.42084 56.9 4.1 4.0 5.7
10 2 0 1 19.375 38.751 2.32182 236.5 16.9 16.7 5.7
11 1 2 1 20.181 40.361 2.23282 958.6 68.4 67.5 5.7
12 2 3 0 21.074 42.148 2.14218 166.6 11.9 11.7 5.7
13 3 2 0 21.203 42.405 2.12981 54.5 3.9 3.8 5.7
14 4 0 0 23.771 47.541 1.911 126.2 9.0 8.8 5.7
15 1 3 1 24.218 48.437 1.87774 38.0 2.7 2.7 5.7
16 3 1 1 24.402 48.805 1.86444 26.7 1.9 1.9 5.7
17 4 1 0 24.527 49.054 1.85556 45.1 3.2 3.1 5.7
18 3 3 0 25.109 50.218 1.81522 65.2 4.6 4.5 5.8
19 2 4 0 26.441 52.882 1.72991 78.7 5.6 5.5 5.8
20 3 2 1 26.583 53.166 1.72134 141.8 10.1 9.8 5.8
21 4 2 0 26.7 53.399 1.71435 143.3 10.2 9.9 5.8
22 0 4 1 28.46 56.92 1.61639 226.2 16.1 15.6 5.8
23 4 0 1 28.788 57.577 1.5995 124.9 8.9 8.6 5.8
24 1 4 1 29.149 58.298 1.58142 63.0 4.5 4.3 5.8
25 4 1 1 29.452 58.905 1.56656 34.6 2.5 2.4 5.8
26 3 3 1 29.968 59.936 1.54206 726.7 51.8 50.0 5.8
27 4 2 1 31.392 62.784 1.47877 67.9 4.8 4.6 5.9
28 0 0 2 31.806 63.612 1.4615 308.0 22.0 21.1 5.9
29 2 5 0 32.39 64.779 1.43797 102.1 7.3 7.0 5.9
30 5 2 0 32.789 65.578 1.42237 128.1 9.1 8.7 5.9
31 3 4 1 34.357 68.714 1.36491 30.4 2.2 2.1 5.9
32 4 4 0 34.457 68.915 1.36142 78.1 5.6 5.3 5.9
33 1 5 1 34.813 69.626 1.34924 189.4 13.5 12.8 5.9
34 1 2 2 34.9 69.799 1.34631 88.5 6.3 6.0 5.9
35 2 1 2 34.955 69.91 1.34446 137.7 9.8 9.3 5.9
36 5 1 1 35.254 70.508 1.33451 50.3 3.6 3.4 5.9
37 3 5 0 35.53 71.061 1.32548 32.8 2.3 2.2 5.9
38 5 3 0 35.822 71.644 1.31611 18.3 1.3 1.2 5.9
39 0 6 0 36.554 73.108 1.29333 38.5 2.7 2.6 6.0
40 2 5 1 36.654 73.308 1.29028 220.0 15.7 14.8 6.0
41 2 2 2 36.739 73.478 1.28772 76.4 5.4 5.1 6.0
42 5 2 1 37.032 74.064 1.27898 257.0 18.3 17.3 6.0
43 1 6 0 37.16 74.32 1.27521 20.4 1.5 1.4 6.0
44 6 0 0 37.201 74.402 1.274 60.2 4.3 4.0 6.0
45 6 1 0 37.786 75.571 1.25717 38.6 2.8 2.6 6.0
46 1 3 2 37.857 75.713 1.25517 66.8 4.8 4.5 6.0
47 3 1 2 37.999 75.998 1.25117 28.6 2.0 1.9 6.0
48 4 4 1 38.62 77.24 1.23412 40.5 2.9 2.7 6.0
49 2 3 2 39.645 79.289 1.20729 39.1 2.8 2.6 6.0
50 4 5 0 39.745 79.49 1.20474 32.3 2.3 2.1 6.0
51 5 3 1 39.931 79.861 1.20008 37.5 2.7 2.5 6.0
52 4 0 2 41.568 83.137 1.16091 33.2 2.4 2.2 6.1
53 4 1 2 42.136 84.273 1.14813 17.7 1.3 1.2 6.1
54 3 3 2 42.582 85.164 1.13838 27.8 2.0 1.8 6.1
55 2 6 1 42.98 85.96 1.12987 33.1 2.4 2.2 6.1
56 6 2 1 43.534 87.067 1.11833 18.3 1.3 1.2 6.1
57 2 4 2 43.627 87.254 1.11641 33.9 2.4 2.2 6.2
58 4 5 1 43.753 87.506 1.11384 28.7 2.0 1.9 6.2
59 4 2 2 43.834 87.669 1.11219 60.1 4.3 3.9 6.2
60 5 4 1 43.909 87.817 1.1107 51.2 3.7 3.3 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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