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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BERYL
20, t-beryl, s-beryl, syn, DN
(Be,Al,Si)(3)(Al,Mg,Fe)(2)Si(6)O(18)Cs(0.07)
Hexagonal P 6/mcc Z = 2
R =0.005 NR =299
17 .11 .15
Ref.Str.:
Mikhailov M.A., Rozhdestvenckaya I.V., Bannova I.I. (2012)
* Crystallogr. Reports, 57, 759-767
L: $ Al1.94 Mg0.31 Fe0.01 Be2.68 Cs0.07 Si6.02 O18$
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.2359 alpha = 90.0
b = 9.2359 beta = 90.0
c = 9.204 gamma = 120.0
Unit cell volume (cub. angs.) = 679.93
Molar volume ( cub.cm/mol.) = 204.77
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.6667 0.3333 0.25 0.0 Al = 0.84, Mg = 0.16, Fe = 0.0
2 0.3868 0.1164 0.0 0.0 Si = 1.00
3 0.5 0.0 0.25 0.0 Be = 0.89, Al = 0.09, Si = 0.01
4 0.3093 0.2365 0.0 0.0 O = 1.00
5 0.4976 0.1456 0.145 0.0 O = 1.00
6 0.0 0.0 0.25 0.0 Cs = 0.07, Cs = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.6667 0.3333 0.25
2 2 0.3868 0.1164 0.0
3 3 0.5 0.0 0.25
4 4 0.3093 0.2365 0.0
5 5 0.4976 0.1456 0.145
6 6 0.0 0.0 0.25
7 2 0.8836 0.2703 0.0
8 2 0.7297 0.6132 0.0
9 3 0.0 0.5 0.25
10 3 0.5 0.5 0.25
11 4 0.7635 0.0728 0.0
12 4 0.9272 0.6907 0.0
13 5 0.8544 0.352 0.145
14 5 0.648 0.5024 0.145
15 1 0.3333 0.6667 0.25
16 2 0.6132 0.8836 0.0
17 4 0.6907 0.7635 0.0
18 5 0.5024 0.8544 0.145
19 2 0.1164 0.7297 0.0
20 2 0.2703 0.3868 0.0
21 4 0.2365 0.9272 0.0
22 4 0.0728 0.3093 0.0
23 5 0.1456 0.648 0.145
24 5 0.352 0.4976 0.145
25 1 0.6667 0.3333 0.75
26 2 0.3868 0.2704 0.5
27 3 0.5 0.5 0.75
28 4 0.3093 0.0728 0.5
29 5 0.4976 0.352 0.645
30 6 0.0 0.0 0.75
31 2 0.8836 0.6132 0.5
32 2 0.7297 0.1164 0.5
33 3 0.0 0.5 0.75
34 3 0.5 0.0 0.75
35 4 0.7635 0.6907 0.5
36 4 0.9272 0.2365 0.5
37 5 0.8544 0.5024 0.645
38 5 0.648 0.1456 0.645
39 1 0.3333 0.6667 0.75
40 2 0.6132 0.7296 0.5
41 4 0.6907 0.9272 0.5
42 5 0.5024 0.648 0.645
43 2 0.1164 0.3868 0.5
44 2 0.2703 0.8836 0.5
45 4 0.2365 0.3093 0.5
46 4 0.0728 0.7635 0.5
47 5 0.1456 0.4976 0.645
48 5 0.352 0.8544 0.645
49 5 0.4976 0.1456 0.855
50 5 0.8544 0.352 0.855
51 5 0.648 0.5024 0.855
52 5 0.5024 0.8544 0.855
53 5 0.1456 0.648 0.855
54 5 0.352 0.4976 0.855
55 5 0.4976 0.352 0.355
56 5 0.8544 0.5024 0.355
57 5 0.648 0.1456 0.355
58 5 0.5024 0.648 0.355
59 5 0.1456 0.4976 0.355
60 5 0.352 0.8544 0.355
X-ray density (g/cm cub.) = 2.69
MU (1/cm) = 94.901 Mass attenuation coefficient (cm**2/g) = 35.299
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Al ,Mg ,Fe 2.592 6
1.916 5
1.916 5
1.916 5
1.9161 5
1.916 5
1.9159 5
2 Si 2.1 4
1.5924 4
1.6204 5
1.5983 4
1.6204 5
3 Be ,Al ,Si 2.316 4
1.6651 5
1.6651 5
1.6652 5
1.6652 5
4 O 3.264 8
2.6402 5
3.1489 5
2.5868 4
2.587 4
2.6079 5
2.6402 5
3.1489 5
2.6079 5
5 O 3.264 10
2.6402 4
3.1489 4
2.8656 5
2.8656 5
2.7119 5
2.6078 4
2.6692 5
2.7147 5
2.3802 5
3.0268 5
6 Cs ,Cs 3.612 12
3.4621 4
3.4621 4
3.4622 4
3.4621 4
3.4621 4
3.4622 4
3.4621 4
3.4621 4
3.4622 4
3.4621 4
3.4621 4
3.4622 4
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 0 0 5.526 11.053 0.063 212.68 6 75.9 1590.8
2 1 1 0 9.602 19.204 0.108 68.96 6 24.4 53.2
3 0 0 2 9.635 19.271 0.109 68.47 2 115.6 395.6
4 2 0 0 11.105 22.21 0.125 51.02 6 32.9 71.7
5 1 0 2 11.134 22.268 0.125 50.74 12 46.2 280.7
6 1 1 2 13.668 27.337 0.153 32.97 12 117.1 1174.3
7 2 1 0 14.761 29.523 0.165 27.99 12 31.4 71.8
8 2 0 2 14.784 29.568 0.166 27.9 12 68.1 336.3
9 2 1 1 15.556 31.113 0.174 25.01 24 93.4 1132.3
10 3 0 0 16.793 33.585 0.188 21.2 6 25.3 17.6
11 2 1 2 17.749 35.499 0.198 18.79 24 49.3 236.6
12 2 2 0 19.488 38.975 0.217 15.29 6 17.2 5.9
13 3 0 2 19.505 39.01 0.217 15.26 12 4.5 0.8
14 0 0 4 19.558 39.116 0.217 15.17 2 124.6 101.9
15 3 1 0 20.318 40.635 0.225 13.94 12 29.7 32.0
16 1 0 4 20.386 40.771 0.226 13.83 12 26.3 24.9
17 3 1 1 20.926 41.853 0.232 13.05 24 36.3 89.1
18 2 1 3 20.96 41.919 0.232 13.0 24 16.0 17.2
19 2 2 2 21.915 43.831 0.242 11.76 12 23.1 16.4
20 1 1 4 21.963 43.927 0.243 11.71 12 32.5 32.1
21 4 0 0 22.657 45.314 0.25 10.91 6 48.6 33.5
22 3 1 2 22.672 45.345 0.25 10.9 24 21.8 26.8
23 2 0 4 22.719 45.438 0.251 10.85 12 60.4 102.6
24 3 2 0 24.82 49.641 0.272 8.87 12 44.5 45.6
25 4 0 2 24.835 49.67 0.273 8.86 12 19.8 9.0
26 2 1 4 24.878 49.757 0.273 8.83 24 4.9 1.1
27 3 2 1 25.343 50.686 0.278 8.46 24 11.8 6.1
28 3 1 3 25.372 50.743 0.278 8.44 24 54.7 131.1
29 4 1 0 26.188 52.376 0.286 7.85 12 74.9 114.5
30 3 0 4 26.244 52.487 0.287 7.82 12 88.8 159.9
31 4 1 1 26.691 53.382 0.292 7.52 24 53.8 113.1
32 3 2 2 26.867 53.733 0.293 7.41 24 23.5 21.2
33 4 1 2 28.164 56.327 0.306 6.66 24 30.4 31.9
34 2 2 4 28.203 56.407 0.307 6.64 12 105.9 193.1
35 5 0 0 28.784 57.569 0.313 6.34 6 87.1 62.5
36 3 1 4 28.837 57.673 0.313 6.31 24 27.9 25.5
37 3 2 3 29.283 58.567 0.317 6.1 24 48.4 74.0
38 2 1 5 29.335 58.67 0.318 6.07 24 32.7 33.7
39 3 3 0 30.027 60.053 0.325 5.76 6 40.9 12.5
40 0 0 6 30.142 60.283 0.326 5.71 2 157.9 61.6
41 4 1 3 30.513 61.026 0.33 5.56 24 82.6 196.7
42 4 2 0 30.636 61.273 0.331 5.51 12 40.3 23.3
43 5 0 2 30.649 61.298 0.331 5.5 12 13.0 2.4
44 4 0 4 30.687 61.373 0.331 5.49 12 2.0 0.1
45 1 0 6 30.75 61.5 0.332 5.46 12 0.6 0.0
46 4 2 1 31.092 62.184 0.335 5.33 24 20.7 11.9
47 3 3 2 31.847 63.694 0.343 5.06 12 71.8 67.6
48 1 1 6 31.946 63.892 0.343 5.02 12 74.6 72.5
49 5 1 0 32.425 64.849 0.348 4.86 12 10.0 1.3
50 4 2 2 32.437 64.874 0.348 4.86 24 48.7 60.0
51 3 2 4 32.474 64.947 0.349 4.85 24 55.5 77.4
52 2 0 6 32.535 65.069 0.349 4.83 12 32.1 12.9
53 5 1 1 32.866 65.733 0.352 4.73 24 14.5 5.1
54 3 1 5 32.939 65.879 0.353 4.7 24 15.4 5.8
55 4 1 4 33.636 67.272 0.36 4.5 24 16.6 6.4
56 5 1 2 34.174 68.348 0.365 4.35 24 44.8 45.4
57 2 1 6 34.269 68.539 0.366 4.33 24 47.5 50.8
58 4 2 3 34.616 69.233 0.369 4.24 24 15.1 5.0
59 6 0 0 35.297 70.594 0.375 4.07 6 49.6 13.0
60 3 0 6 35.403 70.805 0.376 4.05 12 25.6 6.9
61 4 3 0 35.859 71.717 0.38 3.95 12 9.8 1.0
62 5 0 4 35.905 71.81 0.381 3.94 12 22.1 5.0
63 4 3 1 36.28 72.56 0.384 3.86 24 9.3 1.7
64 5 1 3 36.303 72.607 0.384 3.86 24 12.9 3.3
65 3 2 5 36.35 72.7 0.385 3.85 24 25.8 13.3
66 5 2 0 36.971 73.942 0.39 3.73 12 76.5 56.6
67 6 0 2 36.983 73.965 0.39 3.72 12 119.3 137.5
68 3 3 4 37.017 74.034 0.391 3.72 12 2.7 0.1
69 2 2 6 37.075 74.149 0.391 3.71 12 55.3 29.4
70 5 2 1 37.388 74.775 0.394 3.65 24 74.8 106.1
71 4 1 5 37.457 74.913 0.395 3.64 24 60.1 68.2
72 4 3 2 37.534 75.068 0.395 3.62 24 10.0 1.9
73 4 2 4 37.568 75.137 0.396 3.62 24 56.9 60.8
74 3 1 6 37.626 75.251 0.396 3.61 24 34.1 21.8
75 5 2 2 38.628 77.257 0.405 3.44 24 12.6 2.9
76 6 1 0 39.161 78.322 0.41 3.37 12 47.8 20.0
77 5 1 4 39.206 78.412 0.41 3.36 24 26.5 12.2
78 4 0 6 39.263 78.525 0.411 3.35 12 36.3 11.5
79 6 1 1 39.57 79.14 0.413 3.31 24 8.7 1.3
80 4 3 3 39.593 79.185 0.414 3.31 24 80.1 110.1
81 2 1 7 39.705 79.41 0.415 3.29 24 74.1 93.8
82 5 2 3 40.671 81.342 0.423 3.17 24 35.8 21.1
83 6 1 2 40.791 81.583 0.424 3.16 24 1.8 0.1
84 3 2 6 40.881 81.762 0.425 3.15 24 12.6 2.6
85 4 2 5 41.252 82.505 0.428 3.11 24 14.6 3.4
86 4 4 0 41.852 83.703 0.433 3.05 6 11.2 0.5
87 6 0 4 41.896 83.793 0.433 3.05 12 61.3 29.8
88 4 1 6 41.952 83.904 0.434 3.04 24 3.5 0.2
89 0 0 8 42.03 84.06 0.435 3.04 2 196.8 50.9
90 5 3 0 42.386 84.772 0.438 3.0 12 18.6 2.7
91 7 0 0 42.386 84.772 0.438 3.0 6 20.0 1.6
92 4 3 4 42.43 84.861 0.438 3.0 24 47.0 34.4
93 1 0 8 42.564 85.127 0.439 2.99 12 21.5 3.6
94 5 3 1 42.789 85.577 0.441 2.97 24 15.2 3.5
95 6 1 3 42.811 85.621 0.441 2.97 24 6.2 0.6
96 5 1 5 42.855 85.71 0.441 2.97 24 1.3 0.0
97 3 1 7 42.922 85.843 0.442 2.96 24 22.2 7.6
98 4 4 2 43.463 86.925 0.447 2.92 12 59.2 26.6
99 5 2 4 43.496 86.992 0.447 2.92 24 60.2 54.9
100 1 1 8 43.629 87.258 0.448 2.91 12 11.7 1.0
101 6 2 0 43.983 87.967 0.451 2.89 12 7.8 0.5
102 5 3 2 43.994 87.989 0.451 2.88 24 17.7 4.7
103 7 0 2 43.994 87.989 0.451 2.88 12 31.9 7.6
104 5 0 6 44.083 88.166 0.452 2.88 12 31.5 7.4
105 2 0 8 44.161 88.321 0.452 2.87 12 23.7 4.2
106 6 2 1 44.385 88.77 0.454 2.86 24 12.7 2.4
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 1 0 0 5.526 11.053 7.99852 1590.8 100.0 100.0 5.6
2 1 1 0 9.602 19.204 4.61795 53.2 3.3 3.3 5.6
3 0 0 2 9.635 19.271 4.602 395.6 24.9 24.7 5.6
4 2 0 0 11.105 22.21 3.99926 71.7 4.5 4.5 5.6
5 1 0 2 11.134 22.268 3.98889 280.7 17.6 17.5 5.6
6 1 1 2 13.668 27.337 3.25973 1174.3 73.8 73.0 5.6
7 2 0 2 14.784 29.568 3.01867 408.1 25.7 25.3 5.6
8 2 1 1 15.556 31.113 2.87219 1132.3 71.2 70.2 5.6
9 3 0 0 16.793 33.585 2.66617 17.6 1.1 1.1 5.7
10 2 1 2 17.749 35.499 2.52673 236.6 14.9 14.6 5.7
11 0 0 4 19.558 39.116 2.301 101.9 6.4 6.3 5.7
12 3 1 0 20.318 40.635 2.21839 32.0 2.0 2.0 5.7
13 1 0 4 20.386 40.771 2.21132 24.9 1.6 1.5 5.7
14 3 1 1 20.926 41.853 2.15663 89.1 5.6 5.5 5.7
15 2 1 3 20.96 41.919 2.15337 17.2 1.1 1.1 5.7
16 2 2 2 21.915 43.831 2.06378 16.4 1.0 1.0 5.7
17 1 1 4 21.963 43.927 2.0595 32.1 2.0 2.0 5.7
18 4 0 0 22.657 45.314 1.99963 60.3 3.8 3.7 5.7
19 2 0 4 22.719 45.438 1.99444 102.6 6.4 6.3 5.7
20 3 2 0 24.82 49.641 1.83499 54.6 3.4 3.3 5.7
21 3 1 3 25.372 50.743 1.79768 137.2 8.6 8.3 5.8
22 4 1 0 26.188 52.376 1.74542 114.5 7.2 6.9 5.8
23 3 0 4 26.244 52.487 1.74197 159.9 10.1 9.7 5.8
24 4 1 1 26.691 53.382 1.71486 113.1 7.1 6.8 5.8
25 3 2 2 26.867 53.733 1.70448 21.2 1.3 1.3 5.8
26 4 1 2 28.164 56.327 1.63198 31.9 2.0 1.9 5.8
27 2 2 4 28.203 56.407 1.62987 193.1 12.1 11.6 5.8
28 5 0 0 28.784 57.569 1.5997 62.5 3.9 3.8 5.8
29 3 1 4 28.837 57.673 1.59705 25.5 1.6 1.5 5.8
30 3 2 3 29.283 58.567 1.5748 74.0 4.7 4.4 5.8
31 2 1 5 29.335 58.67 1.57227 33.7 2.1 2.0 5.8
32 0 0 6 30.142 60.283 1.534 61.6 3.9 3.7 5.8
33 4 1 3 30.513 61.026 1.51709 196.7 12.4 11.8 5.8
34 4 2 0 30.636 61.273 1.51158 25.7 1.6 1.5 5.8
35 3 3 2 31.847 63.694 1.45982 67.6 4.2 4.0 5.9
36 1 1 6 31.946 63.892 1.45578 72.5 4.6 4.3 5.9
37 4 2 2 32.437 64.874 1.43609 61.2 3.8 3.6 5.9
38 3 2 4 32.474 64.947 1.43465 77.4 4.9 4.6 5.9
39 5 1 2 34.174 68.348 1.37132 45.4 2.9 2.7 5.9
40 2 1 6 34.269 68.539 1.36797 50.8 3.2 3.0 5.9
41 6 0 2 36.983 73.965 1.28045 194.1 12.2 11.4 6.0
42 2 2 6 37.075 74.149 1.27772 29.4 1.8 1.7 6.0
43 5 2 1 37.388 74.775 1.26857 106.1 6.7 6.2 6.0
44 4 1 5 37.457 74.913 1.26658 68.2 4.3 4.0 6.0
45 4 2 4 37.568 75.137 1.26336 60.8 3.8 3.6 6.0
46 3 1 6 37.626 75.251 1.26172 21.8 1.4 1.3 6.0
47 6 1 0 39.161 78.322 1.21976 20.0 1.3 1.2 6.0
48 4 3 3 39.593 79.185 1.20862 111.4 7.0 6.5 6.0
49 2 1 7 39.705 79.41 1.20575 93.8 5.9 5.4 6.0
50 5 2 3 40.671 81.342 1.18193 21.1 1.3 1.2 6.1
51 6 0 4 41.896 83.793 1.15349 29.8 1.9 1.7 6.1
52 0 0 8 42.03 84.06 1.1505 50.9 3.2 2.9 6.1
53 4 3 4 42.43 84.861 1.14168 34.4 2.2 2.0 6.1
54 4 4 2 43.463 86.925 1.11979 26.6 1.7 1.5 6.1
55 5 2 4 43.496 86.992 1.1191 54.9 3.5 3.1 6.1
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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