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
6, t-chrysoberyl, at 1 bar
Al(2)BeO(4)
Orthorhombic P bnm Z = 4
R =0.033 NR =233
1 .12 .1997
Ref.Str.:
Hazen R.M. (1987)
* Phys. Chem. Minerals, 14, 13-20
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.428 alpha = 90.0
b = 9.415 beta = 90.0
c = 5.481 gamma = 90.0
Unit cell volume (cub. angs.) = 228.5
Molar volume ( cub.cm/mol.) = 34.41
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 0.57 Al = 1.00
2 0.9942 0.2729 0.25 0.37 Al = 1.00
3 0.4328 0.093 0.25 0.8 Be = 1.00
4 0.7899 0.0905 0.25 0.58 O = 1.00
5 0.2419 0.433 0.25 0.64 O = 1.00
6 0.2569 0.1628 0.0154 0.49 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 0.9942 0.2729 0.25
3 3 0.4328 0.093 0.25
4 4 0.7899 0.0905 0.25
5 5 0.2419 0.433 0.25
6 6 0.2569 0.1628 0.0154
7 2 0.0058 0.7271 0.75
8 3 0.5672 0.907 0.75
9 4 0.2101 0.9095 0.75
10 5 0.7581 0.567 0.75
11 6 0.7431 0.8372 0.9846
12 1 0.0 0.0 0.5
13 6 0.7431 0.8372 0.5154
14 6 0.2569 0.1628 0.4846
15 1 0.5 0.5 0.0
16 2 0.5058 0.7729 0.25
17 3 0.0672 0.593 0.25
18 4 0.7101 0.5905 0.25
19 5 0.2581 0.933 0.25
20 6 0.2431 0.6628 0.0154
21 2 0.4942 0.2271 0.75
22 3 0.9328 0.407 0.75
23 4 0.2899 0.4095 0.75
24 5 0.7419 0.067 0.75
25 6 0.7569 0.3372 0.9846
26 1 0.5 0.5 0.5
27 6 0.7569 0.3372 0.5154
28 6 0.2431 0.6628 0.4846
X-ray density (g/cm cub.) = 3.69
MU (1/cm) = 97.988 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
1.8625 4
1.9106 6
1.8625 4
1.9106 6
1.8925 5
1.8925 5
2 Al 2.316 6
1.941 4
1.8642 5
2.0202 6
2.0202 6
1.8938 6
1.8938 6
3 Be 2.04 4
1.5814 4
1.6407 6
1.6407 6
1.6934 5
4 O 3.264 12
2.5284 6
2.7725 6
2.8011 6
2.8011 6
2.5284 6
2.7725 6
2.5489 5
2.7828 5
2.7576 5
2.7576 5
2.7445 6
2.7445 6
5 O 3.264 12
2.8512 6
2.8512 6
2.5489 4
2.7828 4
2.5168 6
2.7576 4
2.7576 4
2.8513 6
2.7462 6
2.8513 6
2.7462 6
2.5168 6
6 O 3.264 12
2.7725 4
2.5284 4
2.8512 5
2.8011 4
2.5717 6
2.9093 6
2.5168 5
2.7445 4
2.7462 5
2.8513 5
2.7616 6
2.7616 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 9.418 18.835 0.106 71.77 2 11.2 34.8
2 1 1 0 11.083 22.167 0.125 51.22 4 31.7 395.1
3 0 2 1 12.456 24.913 0.14 40.12 4 6.4 12.4
4 1 0 1 12.922 25.845 0.145 37.13 4 8.4 19.8
5 1 1 1 13.776 27.552 0.155 32.43 8 38.9 750.5
6 1 2 0 13.817 27.634 0.155 32.23 4 8.0 15.8
7 1 2 1 16.087 32.175 0.18 23.26 8 6.7 16.0
8 0 0 2 16.324 32.648 0.182 22.54 2 9.4 7.7
9 1 3 0 17.508 35.016 0.195 19.36 4 54.8 445.0
10 0 2 2 18.98 37.959 0.211 16.21 4 25.2 78.9
11 0 4 0 19.102 38.205 0.212 15.98 2 19.8 24.0
12 1 3 1 19.393 38.786 0.216 15.46 8 33.3 262.6
13 1 1 2 19.909 39.818 0.221 14.58 8 41.8 390.6
14 2 0 0 20.36 40.719 0.226 13.87 2 3.6 0.7
15 0 4 1 20.864 41.729 0.231 13.14 4 16.6 27.7
16 2 1 0 20.941 41.882 0.232 13.03 4 12.8 16.4
17 1 2 2 21.644 43.287 0.239 12.1 8 62.5 725.1
18 1 4 0 21.754 43.507 0.241 11.96 4 63.7 371.4
19 2 1 1 22.584 45.168 0.249 10.99 8 13.5 30.7
20 2 2 0 22.611 45.222 0.25 10.96 4 0.8 0.0
21 1 4 1 23.351 46.703 0.257 10.19 8 4.4 3.0
22 2 2 1 24.164 48.328 0.266 9.43 8 9.3 12.6
23 1 3 2 24.312 48.625 0.267 9.3 8 20.0 57.0
24 2 3 0 25.2 50.4 0.276 8.57 4 9.4 5.8
25 0 4 2 25.556 51.112 0.28 8.3 4 2.7 0.5
26 1 5 0 26.393 52.786 0.289 7.72 4 12.1 8.6
27 2 0 2 26.568 53.137 0.29 7.6 4 6.4 2.4
28 2 3 1 26.639 53.278 0.291 7.55 8 0.7 0.1
29 0 2 3 26.888 53.776 0.294 7.4 4 8.7 4.3
30 2 1 2 27.045 54.089 0.295 7.3 8 6.0 4.1
31 1 0 3 27.135 54.27 0.296 7.24 4 7.3 3.0
32 1 1 3 27.605 55.209 0.301 6.97 8 30.5 99.3
33 1 4 2 27.72 55.439 0.302 6.9 8 0.6 0.0
34 1 5 1 27.788 55.577 0.303 6.86 8 24.1 61.1
35 2 2 2 28.441 56.882 0.309 6.51 8 87.5 763.3
36 2 4 0 28.531 57.063 0.31 6.46 4 81.1 326.0
37 1 2 3 28.983 57.966 0.315 6.24 8 9.8 9.2
38 0 6 0 29.399 58.798 0.319 6.04 2 7.6 1.3
39 2 4 1 29.86 59.721 0.323 5.83 8 26.1 60.8
40 2 3 2 30.676 61.352 0.331 5.49 8 7.6 4.9
41 0 6 1 30.704 61.408 0.331 5.48 4 36.9 57.3
42 1 3 3 31.194 62.388 0.336 5.29 8 28.0 63.5
43 1 6 0 31.386 62.771 0.338 5.22 4 8.4 2.8
44 1 5 2 31.731 63.462 0.341 5.1 8 44.9 157.7
45 3 1 0 31.887 63.774 0.343 5.04 4 18.8 13.6
46 0 4 3 32.257 64.514 0.346 4.92 4 23.3 20.4
47 2 5 0 32.48 64.961 0.349 4.85 4 1.1 0.0
48 1 6 1 32.645 65.289 0.35 4.79 8 2.6 0.5
49 3 0 1 32.715 65.43 0.351 4.77 4 3.4 0.4
50 3 1 1 33.135 66.271 0.355 4.64 8 21.8 33.9
51 3 2 0 33.156 66.312 0.355 4.64 4 0.9 0.0
52 2 1 3 33.553 67.107 0.359 4.52 8 9.3 6.0
53 2 4 2 33.656 67.312 0.36 4.49 8 12.6 10.9
54 2 5 1 33.717 67.435 0.36 4.48 8 12.0 9.8
55 1 4 3 34.149 68.298 0.364 4.36 8 8.2 4.5
56 0 0 4 34.204 68.409 0.365 4.34 2 109.5 199.5
57 3 2 1 34.381 68.761 0.367 4.3 8 1.8 0.2
58 0 6 2 34.448 68.896 0.367 4.28 4 97.1 309.5
59 2 2 3 34.791 69.583 0.37 4.2 8 1.2 0.1
60 3 3 0 35.219 70.438 0.374 4.09 4 37.1 43.1
61 0 2 4 35.837 71.673 0.38 3.95 4 5.2 0.8
62 1 6 2 36.285 72.57 0.384 3.86 8 0.3 0.0
63 3 3 1 36.412 72.823 0.385 3.83 8 35.6 74.5
64 1 1 4 36.449 72.898 0.386 3.83 8 19.6 22.5
65 3 1 2 36.753 73.506 0.388 3.77 8 37.9 83.0
66 1 7 0 36.765 73.53 0.389 3.76 4 49.7 71.3
67 2 3 3 36.813 73.625 0.389 3.76 8 0.3 0.0
68 2 6 0 36.99 73.98 0.391 3.72 4 1.2 0.0
69 2 5 2 37.31 74.619 0.393 3.66 8 4.8 1.3
70 1 2 4 37.645 75.291 0.396 3.6 8 2.9 0.5
71 1 5 3 37.782 75.564 0.398 3.58 8 19.8 21.6
72 1 7 1 37.938 75.877 0.399 3.55 8 12.1 8.0
73 3 2 2 37.946 75.892 0.399 3.55 8 40.7 90.3
74 3 4 0 38.024 76.048 0.4 3.54 4 37.4 38.0
75 2 6 1 38.161 76.321 0.401 3.52 8 11.9 7.7
76 3 4 1 39.184 78.369 0.41 3.36 8 8.5 3.8
77 2 4 3 39.576 79.152 0.414 3.31 8 14.7 11.0
78 1 3 4 39.612 79.223 0.414 3.3 8 36.7 68.3
79 3 3 2 39.908 79.816 0.416 3.27 8 9.6 4.6
80 0 6 3 40.322 80.645 0.42 3.22 4 29.0 20.7
81 0 4 4 40.577 81.153 0.422 3.19 4 22.7 12.6
82 0 8 0 40.883 81.765 0.425 3.15 2 15.9 3.1
83 2 0 4 41.384 82.767 0.429 3.1 4 14.3 4.8
84 1 7 2 41.395 82.79 0.429 3.1 8 0.9 0.0
85 3 5 0 41.536 83.072 0.43 3.08 4 16.0 6.1
86 2 6 2 41.612 83.225 0.431 3.08 8 6.6 2.1
87 2 1 4 41.77 83.54 0.432 3.06 8 7.5 2.6
88 0 8 1 42.023 84.046 0.435 3.04 4 11.7 3.2
89 1 6 3 42.072 84.144 0.435 3.03 8 5.8 1.6
90 2 7 0 42.074 84.149 0.435 3.03 4 6.4 1.0
91 3 0 3 42.136 84.273 0.435 3.03 4 5.4 0.7
92 1 4 4 42.324 84.648 0.437 3.01 8 31.2 45.0
93 3 1 3 42.522 85.043 0.439 2.99 8 18.4 15.5
94 3 4 2 42.616 85.233 0.44 2.98 8 1.2 0.1
95 1 8 0 42.628 85.256 0.44 2.98 4 27.7 17.5
96 3 5 1 42.673 85.347 0.44 2.98 8 14.4 9.5
97 2 2 4 42.926 85.851 0.442 2.96 8 0.2 0.0
98 2 5 3 43.058 86.117 0.443 2.95 8 10.0 4.5
99 2 7 1 43.21 86.42 0.444 2.94 8 4.6 1.0
100 3 2 3 43.675 87.349 0.448 2.91 8 1.5 0.1
101 1 8 1 43.762 87.524 0.449 2.9 8 8.7 3.4
102 4 0 0 44.093 88.186 0.452 2.88 2 79.2 69.2
103 4 1 0 44.477 88.954 0.455 2.86 4 0.2 0.0
104 2 3 4 44.845 89.69 0.458 2.84 8 5.7 1.4
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 9.418 18.835 4.7075 34.8 4.6 4.7 5.6
2 1 1 0 11.083 22.167 4.00696 395.1 51.8 53.6 5.6
3 0 2 1 12.456 24.913 3.57114 12.4 1.6 1.7 5.6
4 1 0 1 12.922 25.845 3.4444 19.8 2.6 2.7 5.6
5 1 1 1 13.776 27.552 3.23473 750.5 98.3 101.4 5.6
6 1 2 0 13.817 27.634 3.22535 15.8 2.1 2.1 5.6
7 1 2 1 16.087 32.175 2.77977 16.0 2.1 2.1 5.6
8 0 0 2 16.324 32.648 2.7405 7.7 1.0 1.0 5.6
9 1 3 0 17.508 35.016 2.56046 445.0 58.3 59.8 5.7
10 0 2 2 18.98 37.959 2.3684 78.9 10.3 10.6 5.7
11 0 4 0 19.102 38.205 2.35375 24.0 3.1 3.2 5.7
12 1 3 1 19.393 38.786 2.31981 262.6 34.4 35.1 5.7
13 1 1 2 19.909 39.818 2.26205 390.6 51.2 52.2 5.7
14 0 4 1 20.864 41.729 2.16276 27.7 3.6 3.7 5.7
15 2 1 0 20.941 41.882 2.15521 16.4 2.1 2.2 5.7
16 1 2 2 21.644 43.287 2.08843 725.1 95.0 96.6 5.7
17 1 4 0 21.754 43.507 2.07837 371.4 48.7 49.5 5.7
18 2 1 1 22.584 45.168 2.00572 30.8 4.0 4.1 5.7
19 2 2 1 24.164 48.328 1.88171 12.6 1.6 1.7 5.7
20 1 3 2 24.312 48.625 1.87093 57.0 7.5 7.5 5.7
21 1 5 0 26.393 52.786 1.73283 8.6 1.1 1.1 5.8
22 1 1 3 27.605 55.209 1.66235 99.3 13.0 13.0 5.8
23 1 5 1 27.788 55.577 1.65222 61.1 8.0 8.0 5.8
24 2 2 2 28.441 56.882 1.61737 763.3 100.0 100.0 5.8
25 2 4 0 28.531 57.063 1.61268 326.0 42.7 42.7 5.8
26 1 2 3 28.983 57.966 1.58968 9.2 1.2 1.2 5.8
27 2 4 1 29.86 59.721 1.5471 60.8 8.0 7.9 5.8
28 0 6 1 30.704 61.408 1.50856 62.2 8.1 8.1 5.8
29 1 3 3 31.194 62.388 1.48721 63.5 8.3 8.3 5.8
30 1 5 2 31.731 63.462 1.46461 157.7 20.7 20.5 5.9
31 3 1 0 31.887 63.774 1.45819 13.6 1.8 1.8 5.9
32 0 4 3 32.257 64.514 1.44324 20.4 2.7 2.6 5.9
33 3 1 1 33.135 66.271 1.40917 33.9 4.4 4.4 5.9
34 2 4 2 33.656 67.312 1.38988 10.9 1.4 1.4 5.9
35 2 5 1 33.717 67.435 1.38765 9.8 1.3 1.3 5.9
36 0 0 4 34.204 68.409 1.37025 199.5 26.1 25.7 5.9
37 0 6 2 34.448 68.896 1.36174 309.5 40.5 39.8 5.9
38 3 3 0 35.219 70.438 1.33565 43.1 5.6 5.5 5.9
39 3 3 1 36.412 72.823 1.29768 74.5 9.8 9.5 6.0
40 1 1 4 36.449 72.898 1.29654 22.5 2.9 2.9 6.0
41 3 1 2 36.753 73.506 1.2873 154.2 20.2 19.7 6.0
42 1 5 3 37.782 75.564 1.25727 21.6 2.8 2.7 6.0
43 3 2 2 37.946 75.892 1.25265 98.3 12.9 12.5 6.0
44 3 4 0 38.024 76.048 1.25047 38.0 5.0 4.8 6.0
45 2 6 1 38.161 76.321 1.24667 7.7 1.0 1.0 6.0
46 2 4 3 39.576 79.152 1.20904 11.0 1.4 1.4 6.0
47 1 3 4 39.612 79.223 1.20813 68.3 8.9 8.6 6.0
48 0 6 3 40.322 80.645 1.19038 20.7 2.7 2.6 6.1
49 0 4 4 40.577 81.153 1.1842 12.6 1.6 1.6 6.1
50 1 4 4 42.324 84.648 1.144 45.0 5.9 5.6 6.1
51 3 1 3 42.522 85.043 1.13969 15.5 2.0 1.9 6.1
52 1 8 0 42.628 85.256 1.13739 17.5 2.3 2.2 6.1
53 3 5 1 42.673 85.347 1.13641 9.5 1.2 1.2 6.1
54 4 0 0 44.093 88.186 1.107 69.2 9.1 8.5 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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