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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CHRYSOBERYL
5, t-chrysoberyl, at 690'C
Al(2)BeO(4)
Orthorhombic P bnm Z = 4
R =0.023 NR =300
28 .11 .1997
Ref.Str.:
Hazen R.M., Finger L.W. (1987)
* Phys. Chem. Minerals, 14, 426-434
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.4457 alpha = 90.0
b = 9.4491 beta = 90.0
c = 5.5011 gamma = 90.0
Unit cell volume (cub. angs.) = 231.09
Molar volume ( cub.cm/mol.) = 34.8
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 0.77 Al = 1.00
2 0.9952 0.2737 0.25 0.66 Al = 1.00
3 0.4357 0.093 0.25 1.03 Be = 1.00
4 0.7885 0.0903 0.25 0.75 O = 1.00
5 0.2429 0.4329 0.25 0.83 O = 1.00
6 0.2579 0.1627 0.0154 0.86 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.9952 0.2737 0.25
3 3 0.4357 0.093 0.25
4 4 0.7885 0.0903 0.25
5 5 0.2429 0.4329 0.25
6 6 0.2579 0.1627 0.0154
7 2 0.0048 0.7263 0.75
8 3 0.5643 0.907 0.75
9 4 0.2115 0.9097 0.75
10 5 0.7571 0.5671 0.75
11 6 0.7421 0.8373 0.9846
12 1 0.0 0.0 0.5
13 6 0.7421 0.8373 0.5154
14 6 0.2579 0.1627 0.4846
15 1 0.5 0.5 0.0
16 2 0.5048 0.7737 0.25
17 3 0.0643 0.593 0.25
18 4 0.7115 0.5903 0.25
19 5 0.2571 0.9329 0.25
20 6 0.2421 0.6627 0.0154
21 2 0.4952 0.2263 0.75
22 3 0.9357 0.407 0.75
23 4 0.2885 0.4097 0.75
24 5 0.7429 0.0671 0.75
25 6 0.7579 0.3373 0.9846
26 1 0.5 0.5 0.5
27 6 0.7579 0.3373 0.5154
28 6 0.2421 0.6627 0.4846
X-ray density (g/cm cub.) = 3.65
MU (1/cm) = 96.89 Mass attenuation coefficient (cm**2/g) = 26.558
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Al 2.316 6
1.8718 4
1.9197 6
1.8718 4
1.9197 6
1.8973 5
1.8973 5
2 Al 2.316 6
1.9613 4
1.8645 5
2.032 6
2.032 6
1.899 6
1.899 6
3 Be 2.04 4
1.5687 4
1.6505 6
1.6505 6
1.7085 5
4 O 3.264 12
2.5472 6
2.7745 6
2.8088 6
2.8088 6
2.5472 6
2.7745 6
2.5597 5
2.7916 5
2.7667 5
2.7667 5
2.7563 6
2.7563 6
5 O 3.264 12
2.8616 6
2.8616 6
2.5597 4
2.7916 4
2.526 6
2.7667 4
2.7667 4
2.8617 6
2.7562 6
2.8617 6
2.7562 6
2.526 6
6 O 3.264 12
2.7745 4
2.5472 4
2.8616 5
2.8088 4
2.5811 6
2.92 6
2.526 5
2.7563 4
2.7562 5
2.8617 5
2.7734 6
2.7734 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 0 2 0 9.383 18.767 0.106 72.31 2 11.6 36.2
2 1 1 0 11.039 22.079 0.124 51.65 4 31.2 376.3
3 0 2 1 12.41 24.821 0.14 40.43 4 5.9 10.6
4 1 0 1 12.872 25.744 0.145 37.44 4 8.3 19.5
5 1 1 1 13.722 27.445 0.154 32.7 8 38.4 721.3
6 1 2 0 13.763 27.527 0.154 32.49 4 7.5 13.8
7 1 2 1 16.025 32.05 0.179 23.46 8 6.3 13.9
8 0 0 2 16.263 32.526 0.182 22.72 2 9.6 7.8
9 1 3 0 17.44 34.881 0.195 19.52 4 55.2 446.2
10 0 2 2 18.908 37.816 0.21 16.35 4 24.9 75.8
11 0 4 0 19.031 38.061 0.212 16.12 2 19.2 22.3
12 1 3 1 19.318 38.636 0.215 15.59 8 33.0 254.8
13 1 1 2 19.831 39.663 0.22 14.71 8 41.5 380.4
14 2 0 0 20.275 40.55 0.225 14.0 2 3.5 0.6
15 0 4 1 20.785 41.571 0.23 13.25 4 17.0 28.7
16 2 1 0 20.854 41.708 0.231 13.15 4 12.5 15.4
17 1 2 2 21.559 43.118 0.239 12.21 8 62.0 701.8
18 1 4 0 21.669 43.339 0.24 12.07 4 62.9 357.2
19 2 1 1 22.491 44.982 0.248 11.1 8 12.9 27.5
20 2 2 0 22.518 45.035 0.249 11.07 4 0.7 0.0
21 1 4 1 23.26 46.52 0.256 10.28 8 4.5 3.2
22 2 2 1 24.064 48.129 0.265 9.52 8 9.4 12.5
23 1 3 2 24.217 48.433 0.266 9.39 8 19.5 53.7
24 2 3 0 25.096 50.192 0.275 8.65 4 9.5 5.9
25 0 4 2 25.457 50.913 0.279 8.38 4 3.3 0.7
26 1 5 0 26.289 52.577 0.287 7.79 4 11.5 7.8
27 2 0 2 26.458 52.916 0.289 7.67 4 5.6 1.8
28 2 3 1 26.529 53.058 0.29 7.63 8 0.9 0.1
29 0 2 3 26.782 53.564 0.292 7.46 4 8.7 4.2
30 2 1 2 26.932 53.865 0.294 7.37 8 5.1 2.9
31 1 0 3 27.026 54.053 0.295 7.31 4 7.1 2.7
32 1 1 3 27.494 54.988 0.3 7.03 8 29.7 92.7
33 1 4 2 27.609 55.218 0.301 6.96 8 1.1 0.1
34 1 5 1 27.678 55.356 0.302 6.93 8 23.0 54.7
35 2 2 2 28.323 56.645 0.308 6.57 8 85.5 720.5
36 2 4 0 28.413 56.826 0.309 6.53 4 79.1 305.4
37 1 2 3 28.866 57.732 0.313 6.3 8 9.3 8.1
38 0 6 0 29.282 58.565 0.317 6.1 2 7.7 1.3
39 2 4 1 29.736 59.471 0.322 5.89 8 25.9 59.1
40 2 3 2 30.547 61.094 0.33 5.55 8 7.6 4.8
41 0 6 1 30.581 61.163 0.33 5.53 4 36.4 55.0
42 1 3 3 31.066 62.133 0.335 5.34 8 27.2 59.1
43 1 6 0 31.258 62.516 0.337 5.27 4 8.4 2.8
44 1 5 2 31.601 63.202 0.34 5.15 8 44.2 150.5
45 3 1 0 31.745 63.491 0.342 5.09 4 18.2 12.7
46 0 4 3 32.125 64.251 0.345 4.96 4 23.0 19.6
47 2 5 0 32.343 64.687 0.347 4.89 4 0.6 0.0
48 1 6 1 32.511 65.021 0.349 4.84 8 2.5 0.5
49 3 0 1 32.569 65.139 0.349 4.82 4 2.7 0.3
50 3 1 1 32.988 65.975 0.353 4.69 8 21.2 31.4
51 3 2 0 33.008 66.017 0.354 4.68 4 1.4 0.1
52 2 1 3 33.41 66.819 0.357 4.56 8 8.7 5.2
53 2 4 2 33.512 67.025 0.358 4.53 8 12.6 10.7
54 2 5 1 33.574 67.148 0.359 4.52 8 11.1 8.3
55 1 4 3 34.007 68.013 0.363 4.4 8 8.2 4.4
56 0 0 4 34.062 68.124 0.364 4.38 2 106.2 185.1
57 3 2 1 34.227 68.453 0.365 4.34 8 1.3 0.1
58 0 6 2 34.306 68.612 0.366 4.32 4 93.6 283.5
59 2 2 3 34.641 69.283 0.369 4.23 8 0.9 0.0
60 3 3 0 35.061 70.122 0.373 4.13 4 36.0 40.0
61 0 2 4 35.686 71.371 0.379 3.99 4 5.7 1.0
62 1 6 2 36.132 72.263 0.383 3.89 8 0.5 0.0
63 3 3 1 36.247 72.494 0.384 3.87 8 34.1 67.6
64 1 1 4 36.293 72.587 0.384 3.86 8 18.9 20.7
65 3 1 2 36.586 73.173 0.387 3.8 8 37.4 79.8
66 1 7 0 36.609 73.219 0.387 3.79 4 48.4 66.7
67 2 3 3 36.652 73.303 0.387 3.79 8 0.2 0.0
68 2 6 0 36.829 73.658 0.389 3.75 4 2.7 0.2
69 2 5 2 37.146 74.293 0.392 3.69 8 4.6 1.2
70 1 2 4 37.483 74.966 0.395 3.63 8 2.1 0.2
71 1 5 3 37.62 75.24 0.396 3.61 8 18.5 18.5
72 3 2 2 37.773 75.545 0.398 3.58 8 39.1 82.2
73 1 7 1 37.776 75.552 0.398 3.58 8 10.8 6.3
74 3 4 0 37.851 75.701 0.398 3.57 4 36.3 35.2
75 2 6 1 37.993 75.986 0.4 3.55 8 11.9 7.5
76 3 4 1 39.004 78.008 0.409 3.39 8 7.9 3.2
77 2 4 3 39.399 78.798 0.412 3.33 8 14.6 10.6
78 1 3 4 39.438 78.876 0.412 3.33 8 35.9 64.3
79 3 3 2 39.723 79.446 0.415 3.29 8 8.9 3.9
80 0 6 3 40.146 80.292 0.419 3.24 4 28.2 19.2
81 0 4 4 40.398 80.796 0.421 3.21 4 21.7 11.3
82 0 8 0 40.704 81.408 0.423 3.17 2 14.5 2.5
83 2 0 4 41.195 82.39 0.428 3.12 4 13.9 4.5
84 1 7 2 41.211 82.423 0.428 3.12 8 0.7 0.0
85 3 5 0 41.341 82.683 0.429 3.1 4 15.6 5.7
86 2 6 2 41.423 82.847 0.429 3.09 8 6.1 1.7
87 2 1 4 41.579 83.157 0.431 3.08 8 6.9 2.2
88 0 8 1 41.837 83.674 0.433 3.05 4 11.3 2.9
89 2 7 0 41.883 83.766 0.433 3.05 4 5.6 0.7
90 1 6 3 41.883 83.767 0.433 3.05 8 5.4 1.3
91 3 0 3 41.937 83.874 0.434 3.04 4 5.6 0.7
92 1 4 4 42.133 84.266 0.435 3.03 8 29.8 40.3
93 3 1 3 42.32 84.639 0.437 3.01 8 17.3 13.5
94 3 4 2 42.414 84.829 0.438 3.0 8 2.1 0.2
95 1 8 0 42.437 84.873 0.438 3.0 4 26.5 15.8
96 3 5 1 42.471 84.943 0.438 3.0 8 13.4 8.0
97 2 2 4 42.727 85.453 0.44 2.98 8 0.1 0.0
98 2 5 3 42.859 85.719 0.442 2.96 8 9.1 3.7
99 2 7 1 43.011 86.022 0.443 2.95 8 4.5 0.9
100 3 2 3 43.465 86.93 0.447 2.92 8 1.8 0.1
101 1 8 1 43.563 87.126 0.447 2.91 8 8.2 2.9
102 4 0 0 43.873 87.745 0.45 2.89 2 76.1 62.7
103 4 1 0 44.253 88.507 0.453 2.87 4 1.2 0.0
104 2 3 4 44.633 89.266 0.456 2.85 8 5.6 1.3
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 0 2 0 9.383 18.767 4.72455 36.2 5.0 5.1 5.6
2 1 1 0 11.039 22.079 4.02271 376.3 52.2 52.4 5.6
3 0 2 1 12.41 24.821 3.58414 10.6 1.5 1.5 5.6
4 1 0 1 12.872 25.744 3.45772 19.5 2.7 2.7 5.6
5 1 1 1 13.722 27.445 3.24715 721.3 100.0 100.0 5.6
6 1 2 0 13.763 27.527 3.23768 13.8 1.9 1.9 5.6
7 1 2 1 16.025 32.05 2.79028 13.9 1.9 1.9 5.6
8 0 0 2 16.263 32.526 2.75055 7.8 1.1 1.1 5.6
9 1 3 0 17.44 34.881 2.57005 446.2 61.9 61.5 5.7
10 0 2 2 18.908 37.816 2.37706 75.8 10.5 10.4 5.7
11 0 4 0 19.031 38.061 2.36228 22.3 3.1 3.1 5.7
12 1 3 1 19.318 38.636 2.32847 254.8 35.3 35.0 5.7
13 1 1 2 19.831 39.663 2.27053 380.4 52.7 52.2 5.7
14 0 4 1 20.785 41.571 2.17061 28.7 4.0 3.9 5.7
15 2 1 0 20.854 41.708 2.16378 15.4 2.1 2.1 5.7
16 1 2 2 21.559 43.118 2.09622 701.8 97.3 95.9 5.7
17 1 4 0 21.669 43.339 2.08607 357.2 49.5 48.8 5.7
18 2 1 1 22.491 44.982 2.01362 27.6 3.8 3.8 5.7
19 2 2 1 24.064 48.129 1.88905 12.5 1.7 1.7 5.7
20 1 3 2 24.217 48.433 1.87787 53.7 7.4 7.3 5.7
21 1 5 0 26.289 52.577 1.7392 7.8 1.1 1.0 5.8
22 1 1 3 27.494 54.988 1.66853 92.7 12.9 12.5 5.8
23 1 5 1 27.678 55.356 1.6583 54.7 7.6 7.4 5.8
24 2 2 2 28.323 56.645 1.62357 720.5 99.9 96.9 5.8
25 2 4 0 28.413 56.826 1.61884 305.4 42.3 41.1 5.8
26 1 2 3 28.866 57.732 1.59557 8.1 1.1 1.1 5.8
27 2 4 1 29.736 59.471 1.55299 59.1 8.2 7.9 5.8
28 0 6 1 30.581 61.163 1.51403 55.0 7.6 7.3 5.8
29 1 3 3 31.066 62.133 1.49271 59.1 8.2 7.9 5.8
30 1 5 2 31.601 63.202 1.46999 150.5 20.9 20.0 5.9
31 3 1 0 31.745 63.491 1.46401 12.7 1.8 1.7 5.9
32 0 4 3 32.125 64.251 1.44851 19.6 2.7 2.6 5.9
33 3 1 1 32.988 65.975 1.41476 31.5 4.4 4.2 5.9
34 2 4 2 33.512 67.025 1.39514 10.7 1.5 1.4 5.9
35 2 5 1 33.574 67.148 1.39288 8.3 1.1 1.1 5.9
36 0 0 4 34.062 68.124 1.37528 185.1 25.7 24.4 5.9
37 0 6 2 34.306 68.612 1.36669 283.5 39.3 37.4 5.9
38 3 3 0 35.061 70.122 1.3409 40.0 5.5 5.3 5.9
39 3 3 1 36.247 72.494 1.30276 67.6 9.4 8.9 5.9
40 1 1 4 36.293 72.587 1.30133 20.7 2.9 2.7 6.0
41 3 1 2 36.586 73.173 1.29235 146.4 20.3 19.2 6.0
42 1 5 3 37.62 75.24 1.26189 18.5 2.6 2.4 6.0
43 3 2 2 37.773 75.545 1.25754 88.4 12.3 11.5 6.0
44 3 4 0 37.851 75.701 1.25534 35.2 4.9 4.6 6.0
45 2 6 1 37.993 75.986 1.25134 7.5 1.0 1.0 6.0
46 2 4 3 39.399 78.798 1.21358 10.6 1.5 1.4 6.0
47 1 3 4 39.438 78.876 1.21258 64.3 8.9 8.3 6.0
48 0 6 3 40.146 80.292 1.19471 19.2 2.7 2.5 6.0
49 0 4 4 40.398 80.796 1.18853 11.3 1.6 1.5 6.1
50 1 4 4 42.133 84.266 1.1482 40.3 5.6 5.1 6.1
51 3 1 3 42.32 84.639 1.14409 13.5 1.9 1.7 6.1
52 1 8 0 42.437 84.873 1.14154 15.8 2.2 2.0 6.1
53 3 5 1 42.471 84.943 1.14078 8.0 1.1 1.0 6.1
54 4 0 0 43.873 87.745 1.11143 62.7 8.7 7.9 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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