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
1, t-beryl, s-beryl
Be(3)Al(2)Si(6)O(18)
Hexagonal P 6/mcc Z = 2
P6/mcc
9 .6 .1988
Ref.Str.:
Solov'eva L.N., Bakakin V.V. (1966)
* Zh. Strukt. Chim. (in russian), 7, 469-471
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.209 alpha = 90.0
b = 9.209 beta = 90.0
c = 9.197 gamma = 120.0
Unit cell volume (cub. angs.) = 675.46
Molar volume ( cub.cm/mol.) = 203.43
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3333 0.6667 0.25 0.0 Al = 1.00
2 0.5 0.0 0.25 0.0 Be = 1.00
3 0.3784 0.1156 0.0 0.0 Si = 1.00
4 0.3092 0.2357 0.0 0.0 O = 1.00
5 0.4981 0.1447 0.1445 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3333 0.6667 0.25
2 2 0.5 0.0 0.25
3 3 0.3784 0.1156 0.0
4 4 0.3092 0.2357 0.0
5 5 0.4981 0.1447 0.1445
6 2 0.0 0.5 0.25
7 2 0.5 0.5 0.25
8 3 0.8844 0.2628 0.0
9 3 0.7372 0.6216 0.0
10 4 0.7643 0.0735 0.0
11 4 0.9265 0.6908 0.0
12 5 0.8553 0.3534 0.1445
13 5 0.6466 0.5019 0.1445
14 1 0.6667 0.3333 0.25
15 3 0.6216 0.8844 0.0
16 4 0.6908 0.7643 0.0
17 5 0.5019 0.8553 0.1445
18 3 0.1156 0.7372 0.0
19 3 0.2628 0.3784 0.0
20 4 0.2357 0.9265 0.0
21 4 0.0735 0.3092 0.0
22 5 0.1447 0.6466 0.1445
23 5 0.3534 0.4981 0.1445
24 1 0.3333 0.6667 0.75
25 2 0.5 0.5 0.75
26 3 0.3784 0.2628 0.5
27 4 0.3092 0.0735 0.5
28 5 0.4981 0.3534 0.6445
29 2 0.0 0.5 0.75
30 2 0.5 0.0 0.75
31 3 0.8844 0.6216 0.5
32 3 0.7372 0.1156 0.5
33 4 0.7643 0.6908 0.5
34 4 0.9265 0.2357 0.5
35 5 0.8553 0.5019 0.6445
36 5 0.6466 0.1447 0.6445
37 1 0.6667 0.3333 0.75
38 3 0.6216 0.7372 0.5
39 4 0.6908 0.9265 0.5
40 5 0.5019 0.6466 0.6445
41 3 0.1156 0.3784 0.5
42 3 0.2628 0.8844 0.5
43 4 0.2357 0.3092 0.5
44 4 0.0735 0.7643 0.5
45 5 0.1447 0.4981 0.6445
46 5 0.3534 0.8553 0.6445
47 5 0.4981 0.1447 0.8555
48 5 0.8553 0.3534 0.8555
49 5 0.6466 0.5019 0.8555
50 5 0.5019 0.8553 0.8555
51 5 0.1447 0.6466 0.8555
52 5 0.3534 0.4981 0.8555
53 5 0.4981 0.3534 0.3555
54 5 0.8553 0.5019 0.3555
55 5 0.6466 0.1447 0.3555
56 5 0.5019 0.6466 0.3555
57 5 0.1447 0.4981 0.3555
58 5 0.3534 0.8553 0.3555
X-ray density (g/cm cub.) = 2.64
MU (1/cm) = 79.561 Mass attenuation coefficient (cm**2/g) = 30.116
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Al 2.316 6
1.9163 5
1.9163 5
1.9163 5
1.9163 5
1.9163 5
1.9162 5
2 Be 2.04 4
1.6555 5
1.6555 5
1.6556 5
1.6556 5
3 Si 2.1 4
1.5278 4
1.6606 5
1.5719 4
1.6606 5
4 O 3.264 8
2.6367 5
3.1326 5
2.5765 4
2.5766 4
2.6053 5
2.6367 5
3.1326 5
2.6053 5
5 O 3.264 10
2.6367 4
3.1326 4
2.8622 5
2.8622 5
2.6828 5
2.6052 4
2.6579 5
2.7312 5
2.374 5
3.0155 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 0 0 5.543 11.085 0.063 211.42 6 76.9 1643.3
2 1 1 0 9.63 19.26 0.109 68.54 6 31.7 90.4
3 0 0 2 9.643 19.286 0.109 68.36 2 127.4 486.3
4 2 0 0 11.138 22.275 0.125 50.7 6 47.8 152.1
5 1 0 2 11.149 22.298 0.126 50.6 12 55.0 403.3
6 1 1 2 13.694 27.388 0.154 32.84 12 114.2 1126.5
7 2 1 0 14.805 29.611 0.166 27.81 12 23.4 40.0
8 2 0 2 14.814 29.628 0.166 27.78 12 63.0 290.0
9 2 1 1 15.6 31.199 0.175 24.86 24 89.6 1049.7
10 3 0 0 16.843 33.686 0.188 21.06 6 20.2 11.3
11 2 1 2 17.791 35.582 0.198 18.69 24 51.9 264.6
12 2 2 0 19.547 39.094 0.217 15.19 6 19.4 7.5
13 3 0 2 19.553 39.107 0.217 15.18 12 7.9 2.5
14 0 0 4 19.573 39.147 0.217 15.14 2 114.4 86.9
15 3 1 0 20.38 40.759 0.226 13.84 12 30.9 34.7
16 1 0 4 20.405 40.811 0.226 13.8 12 25.7 24.0
17 3 1 1 20.988 41.976 0.232 12.96 24 28.7 56.2
18 2 1 3 21.0 42.001 0.233 12.95 24 18.6 23.6
19 2 2 2 21.973 43.946 0.243 11.7 12 4.0 0.5
20 1 1 4 21.991 43.982 0.243 11.67 12 37.9 44.2
21 4 0 0 22.727 45.453 0.251 10.84 6 57.7 47.4
22 3 1 2 22.733 45.465 0.251 10.83 24 30.1 51.6
23 2 0 4 22.75 45.5 0.251 10.81 12 74.8 159.0
24 3 2 0 24.898 49.796 0.273 8.81 12 50.6 59.4
25 4 0 2 24.903 49.806 0.273 8.81 12 9.8 2.2
26 2 1 4 24.92 49.839 0.274 8.79 24 0.4 0.0
27 3 2 1 25.42 50.84 0.279 8.41 24 7.5 2.5
28 3 1 3 25.431 50.862 0.279 8.4 24 61.5 167.3
29 4 1 0 26.27 52.54 0.287 7.8 12 62.7 80.7
30 3 0 4 26.291 52.582 0.288 7.78 12 84.9 147.4
31 4 1 1 26.773 53.546 0.292 7.47 24 48.7 93.1
32 3 2 2 26.943 53.886 0.294 7.36 24 21.0 17.0
33 4 1 2 28.245 56.49 0.307 6.61 24 34.6 41.7
34 2 2 4 28.26 56.52 0.307 6.61 12 107.0 198.8
35 5 0 0 28.876 57.753 0.313 6.29 6 88.3 64.5
36 3 1 4 28.896 57.792 0.314 6.28 24 28.6 27.0
37 3 2 3 29.359 58.718 0.318 6.06 24 42.6 57.8
38 2 1 5 29.378 58.757 0.318 6.05 24 29.1 26.9
39 3 3 0 30.124 60.247 0.326 5.72 6 45.2 15.4
40 0 0 6 30.167 60.334 0.326 5.7 2 164.5 67.6
41 4 1 3 30.594 61.188 0.33 5.53 24 79.8 185.3
42 4 2 0 30.735 61.471 0.332 5.47 12 25.2 9.2
43 5 0 2 30.74 61.48 0.332 5.47 12 7.6 0.8
44 4 0 4 30.755 61.509 0.332 5.46 12 8.2 1.0
45 1 0 6 30.778 61.557 0.332 5.45 12 6.4 0.6
46 4 2 1 31.191 62.382 0.336 5.3 24 11.4 3.6
47 3 3 2 31.943 63.887 0.343 5.03 12 70.7 66.1
48 1 1 6 31.981 63.961 0.344 5.01 12 72.7 69.8
49 5 1 0 32.531 65.062 0.349 4.83 12 8.8 1.0
50 4 2 2 32.536 65.071 0.349 4.83 24 51.0 66.0
51 3 2 4 32.55 65.099 0.349 4.82 24 60.2 92.0
52 2 0 6 32.573 65.145 0.349 4.82 12 27.5 9.6
53 5 1 1 32.973 65.946 0.353 4.69 24 26.7 17.6
54 3 1 5 33.0 66.001 0.354 4.68 24 22.6 12.5
55 4 1 4 33.717 67.435 0.36 4.48 24 5.6 0.7
56 5 1 2 34.28 68.561 0.366 4.32 24 51.7 60.9
57 2 1 6 34.316 68.633 0.366 4.32 24 49.0 54.4
58 4 2 3 34.715 69.431 0.37 4.21 24 7.0 1.1
59 6 0 0 35.416 70.831 0.376 4.05 6 43.9 10.3
60 3 0 6 35.456 70.911 0.377 4.04 12 22.3 5.3
61 4 3 0 35.98 71.959 0.381 3.92 12 8.7 0.8
62 5 0 4 35.997 71.995 0.382 3.92 12 24.0 5.9
63 4 3 1 36.401 72.803 0.385 3.84 24 13.0 3.4
64 5 1 3 36.41 72.82 0.385 3.83 24 2.8 0.2
65 3 2 5 36.428 72.855 0.385 3.83 24 21.6 9.4
66 5 2 0 37.097 74.194 0.392 3.7 12 84.6 69.7
67 6 0 2 37.101 74.203 0.392 3.7 12 108.0 113.4
68 3 3 4 37.114 74.229 0.392 3.7 12 3.0 0.1
69 2 2 6 37.136 74.272 0.392 3.69 12 38.9 14.7
70 5 2 1 37.514 75.028 0.395 3.63 24 76.2 110.8
71 4 1 5 37.54 75.08 0.396 3.62 24 57.0 61.8
72 4 3 2 37.655 75.311 0.397 3.6 24 2.2 0.1
73 4 2 4 37.668 75.337 0.397 3.6 24 44.6 37.7
74 3 1 6 37.69 75.38 0.397 3.6 24 41.2 32.1
75 5 2 2 38.755 77.51 0.406 3.43 24 26.9 13.0
76 6 1 0 39.297 78.595 0.411 3.35 12 50.0 22.0
77 5 1 4 39.314 78.629 0.411 3.35 24 25.9 11.8
78 4 0 6 39.336 78.671 0.411 3.34 12 28.2 7.0
79 6 1 1 39.707 79.413 0.415 3.29 24 5.1 0.5
80 4 3 3 39.715 79.43 0.415 3.29 24 83.1 119.5
81 2 1 7 39.758 79.516 0.415 3.29 24 71.4 88.0
82 5 2 3 40.799 81.598 0.424 3.16 24 35.1 20.5
83 6 1 2 40.929 81.858 0.425 3.15 24 2.2 0.1
84 3 2 6 40.963 81.925 0.426 3.14 24 10.9 2.0
85 4 2 5 41.356 82.711 0.429 3.1 24 6.7 0.7
86 4 4 0 42.002 84.004 0.434 3.04 6 27.1 2.9
87 6 0 4 42.019 84.037 0.434 3.04 12 63.9 32.7
88 4 1 6 42.04 84.079 0.435 3.03 24 7.8 1.0
89 0 0 8 42.069 84.138 0.435 3.03 2 191.5 48.7
90 5 3 0 42.539 85.077 0.439 2.99 12 25.2 5.0
91 7 0 0 42.539 85.077 0.439 2.99 6 41.0 6.6
92 4 3 4 42.556 85.111 0.439 2.99 24 46.5 34.0
93 1 0 8 42.606 85.212 0.439 2.99 12 22.9 4.1
94 5 3 1 42.942 85.884 0.442 2.96 24 1.4 0.0
95 6 1 3 42.95 85.901 0.442 2.96 24 9.4 1.4
96 5 1 5 42.967 85.934 0.442 2.96 24 11.1 1.9
97 3 1 7 42.992 85.985 0.443 2.95 24 16.5 4.2
98 4 4 2 43.614 87.229 0.448 2.91 12 62.3 29.7
99 5 2 4 43.627 87.254 0.448 2.91 24 67.9 70.4
100 1 1 8 43.677 87.355 0.448 2.91 12 15.8 1.9
101 6 2 0 44.145 88.29 0.452 2.88 12 2.7 0.1
102 5 3 2 44.149 88.299 0.452 2.88 24 19.4 5.7
103 7 0 2 44.149 88.299 0.452 2.88 12 17.8 2.4
104 5 0 6 44.183 88.366 0.452 2.87 12 25.9 5.1
105 2 0 8 44.212 88.424 0.453 2.87 12 33.3 8.4
106 6 2 1 44.547 89.094 0.455 2.85 24 8.8 1.2
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 0 0 5.543 11.085 7.97523 1643.3 100.0 100.0 5.6
2 0 0 2 9.643 19.286 4.5985 576.7 35.1 34.9 5.6
3 1 0 2 11.149 22.298 3.98372 555.4 33.8 33.6 5.6
4 1 1 2 13.694 27.388 3.25375 1126.5 68.5 67.8 5.6
5 2 0 2 14.814 29.628 3.01267 330.0 20.1 19.8 5.6
6 2 1 1 15.6 31.199 2.86442 1049.7 63.9 63.0 5.6
7 2 1 2 17.791 35.582 2.521 264.6 16.1 15.8 5.7
8 0 0 4 19.573 39.147 2.29925 96.9 5.9 5.8 5.7
9 3 1 0 20.38 40.759 2.21193 58.7 3.6 3.5 5.7
10 3 1 1 20.988 41.976 2.15061 79.8 4.9 4.7 5.7
11 1 1 4 21.991 43.982 2.05705 44.2 2.7 2.6 5.7
12 2 0 4 22.75 45.5 1.99186 258.0 15.7 15.3 5.7
13 3 2 0 24.898 49.796 1.82964 61.6 3.7 3.6 5.7
14 3 1 3 25.431 50.862 1.79377 169.8 10.3 10.0 5.8
15 3 0 4 26.291 52.582 1.73904 228.1 13.9 13.4 5.8
16 4 1 1 26.773 53.546 1.70999 93.1 5.7 5.5 5.8
17 3 2 2 26.943 53.886 1.70002 17.0 1.0 1.0 5.8
18 2 2 4 28.26 56.52 1.62687 240.5 14.6 14.0 5.8
19 5 0 0 28.876 57.753 1.59505 91.5 5.6 5.3 5.8
20 3 2 3 29.359 58.718 1.57111 84.7 5.2 4.9 5.8
21 0 0 6 30.167 60.334 1.53283 67.6 4.1 3.9 5.8
22 4 1 3 30.594 61.188 1.51347 185.3 11.3 10.7 5.8
23 3 3 2 31.943 63.887 1.45588 66.1 4.0 3.8 5.9
24 1 1 6 31.981 63.961 1.45436 69.8 4.2 4.0 5.9
25 3 2 4 32.55 65.099 1.43167 167.6 10.2 9.7 5.9
26 5 1 1 32.973 65.946 1.41533 30.2 1.8 1.7 5.9
27 5 1 2 34.28 68.561 1.36758 60.9 3.7 3.5 5.9
28 2 1 6 34.316 68.633 1.36632 54.4 3.3 3.1 5.9
29 6 0 2 37.101 74.203 1.27693 183.2 11.1 10.4 6.0
30 5 2 1 37.514 75.028 1.26492 172.6 10.5 9.8 6.0
31 4 2 4 37.668 75.337 1.2605 69.8 4.3 4.0 6.0
32 6 1 0 39.297 78.595 1.21621 33.8 2.1 1.9 6.0
33 4 3 3 39.715 79.43 1.2055 119.5 7.3 6.7 6.0
34 2 1 7 39.758 79.516 1.20442 88.0 5.4 4.9 6.0
35 5 2 3 40.799 81.598 1.17886 20.5 1.2 1.1 6.1
36 6 0 4 42.019 84.037 1.15075 35.6 2.2 2.0 6.1
37 0 0 8 42.069 84.138 1.14962 48.7 3.0 2.7 6.1
38 4 3 4 42.556 85.111 1.13895 45.7 2.8 2.5 6.1
39 5 2 4 43.627 87.254 1.11641 100.2 6.1 5.5 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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