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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BEUDANTITE
1, t-alunite, g-beudantite, DF
Pb(Fe,Al)(3)[(As,S)O(4)](2)(OH)(6)
Hexagonal R 3(-)m Z = 4
R =0.037 NR =644
26 .7 .1990
Ref.Str.:
Szymanski Jan T. (1988)
* Canad. Mineral., 26, 923-932
Reserv:
There are anisotropic thermal parameters in this article.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.3151 alpha = 90.0
b = 7.3151 beta = 90.0
c = 17.0355 gamma = 120.0
Unit cell volume (cub. angs.) = 789.45
Molar volume ( cub.cm/mol.) = 118.88
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0383 0.0 0.0 0.0 Pb = 0.17, Pb = 0.0
2 0.0 0.0 0.3149 0.0 As = 0.53, S = 0.47
3 0.0 0.5 0.5 0.0 Fe = 0.85, Al = 0.15
4 0.0 0.0 0.4068 0.0 O = 1.00
5 0.2145 0.429 0.9468 0.0 O = 1.00
6 0.1254 0.2508 0.1343 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0383 0.0 0.0
2 2 0.0 0.0 0.3149
3 3 0.0 0.5 0.5
4 4 0.0 0.0 0.4068
5 5 0.2145 0.429 0.9468
6 6 0.1254 0.2508 0.1343
7 1 0.0 0.0383 0.0
8 1 0.9617 0.9617 0.0
9 3 0.5 0.5 0.5
10 3 0.5 0.0 0.5
11 5 0.571 0.7855 0.9468
12 5 0.2145 0.7855 0.9468
13 6 0.7492 0.8746 0.1343
14 6 0.1254 0.8746 0.1343
15 1 0.6667 0.3716 0.3333
16 1 0.295 0.6284 0.6667
17 2 0.6667 0.3333 0.6482
18 2 0.3333 0.6667 0.9816
19 3 0.1667 0.8333 0.8333
20 3 0.8333 0.6667 0.1667
21 4 0.6667 0.3333 0.7401
22 4 0.3333 0.6667 0.0735
23 5 0.2377 0.1188 0.2801
24 5 0.5478 0.4522 0.6135
25 6 0.4159 0.2079 0.4676
26 6 0.4587 0.5413 0.801
27 1 0.6284 0.295 0.3333
28 1 0.3716 0.6667 0.6667
29 1 0.705 0.3333 0.3333
30 1 0.3333 0.7049 0.6667
31 3 0.1667 0.3333 0.8333
32 3 0.3333 0.1667 0.1667
33 3 0.6667 0.8333 0.8333
34 3 0.8333 0.1666 0.1667
35 5 0.8812 0.1188 0.2801
36 5 0.5478 0.0957 0.6135
37 5 0.8812 0.7623 0.2801
38 5 0.9043 0.4522 0.6135
39 6 0.7921 0.2079 0.4676
40 6 0.4587 0.9175 0.801
41 6 0.7921 0.5841 0.4676
42 6 0.0825 0.5412 0.801
43 1 0.0383 0.0383 0.0
44 1 0.0 0.9617 0.0
45 1 0.9617 0.0 0.0
46 1 0.6667 0.295 0.3333
47 1 0.295 0.6667 0.6667
48 1 0.6284 0.3333 0.3333
49 1 0.3716 0.705 0.6667
50 1 0.705 0.3716 0.3333
51 1 0.3333 0.6284 0.6667
52 2 0.0 0.0 0.6851
53 4 0.0 0.0 0.5932
54 5 0.7855 0.571 0.0532
55 6 0.8746 0.7492 0.8657
56 5 0.429 0.2145 0.0532
57 5 0.7855 0.2145 0.0532
58 6 0.2508 0.1254 0.8657
59 6 0.8746 0.1254 0.8657
60 2 0.3333 0.6667 0.3518
61 2 0.6667 0.3333 0.0184
62 4 0.3333 0.6667 0.2599
63 4 0.6667 0.3333 0.9265
64 5 0.7623 0.8812 0.7199
65 5 0.4522 0.5478 0.3865
66 6 0.5841 0.7921 0.5324
67 6 0.5413 0.4587 0.199
68 5 0.1188 0.8812 0.7199
69 5 0.4522 0.9043 0.3865
70 5 0.1188 0.2377 0.7199
71 5 0.0957 0.5478 0.3865
72 6 0.2079 0.7921 0.5324
73 6 0.5413 0.0825 0.199
74 6 0.2079 0.4159 0.5324
75 6 0.9175 0.4588 0.199
X-ray density (g/cm cub.) = 4.41
MU (1/cm) = 613.578 Mass attenuation coefficient (cm**2/g) = 139.065
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Pb ,Pb 3.144 12
2.8785 5
2.7995 6
3.0992 5
2.6396 5
2.934 6
2.6583 6
2.8785 5
2.7995 6
2.6395 5
3.0992 5
2.6582 6
2.934 6
2 As ,S 2.46 4
1.5656 4
1.6179 5
1.618 5
1.6179 5
3 Fe ,Al 2.592 6
2.0257 5
1.983 6
1.9832 6
2.0257 5
1.983 6
1.9832 6
4 O 3.264 7
2.6312 5
2.831 6
2.6312 5
2.6312 5
2.831 6
2.831 6
3.1754 4
5 O 3.264 7
2.6078 5
2.6078 5
2.6311 4
2.9277 6
2.9277 6
2.7388 6
2.7389 6
6 O 3.264 9
2.752 6
2.752 6
2.831 4
2.9276 5
2.9276 5
2.7388 5
2.7389 5
2.8561 6
2.8561 6
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 1 8.664 17.328 0.084 85.2 6 241.3 4776.8
2 0 0 3 9.063 18.126 0.088 77.68 2 142.1 503.1
3 1 0 -2 10.135 20.269 0.098 61.68 6 44.8 119.3
4 1 1 0 14.155 28.311 0.137 30.61 6 296.1 2583.5
5 1 0 4 14.659 29.319 0.141 28.41 6 130.7 467.5
6 2 0 -1 16.692 33.384 0.161 21.48 6 82.7 141.5
7 1 1 3 16.911 33.823 0.163 20.88 12 398.8 6392.2
8 1 0 -5 17.343 34.686 0.167 19.76 6 110.1 230.8
9 2 0 2 17.534 35.069 0.168 19.29 6 244.0 1106.2
10 0 0 6 18.363 36.726 0.176 17.44 2 441.0 1088.3
11 2 0 -4 20.605 41.21 0.197 13.51 6 287.2 1072.3
12 2 1 1 22.162 44.325 0.211 11.47 12 160.1 566.1
13 2 0 5 22.679 45.358 0.216 10.89 6 92.1 88.9
14 2 1 -2 22.832 45.665 0.217 10.73 12 161.1 536.0
15 1 0 7 23.187 46.373 0.22 10.36 6 397.8 1577.8
16 1 1 6 23.504 47.008 0.223 10.04 12 196.1 743.5
17 3 0 0 25.061 50.121 0.237 8.68 6 169.1 239.1
18 2 1 4 25.376 50.751 0.24 8.44 12 141.2 323.9
19 1 0 -8 26.304 52.609 0.248 7.78 6 74.3 41.3
20 3 0 -3 26.867 53.733 0.253 7.41 6 432.2 1332.6
21 3 0 3 26.867 53.733 0.253 7.41 6 230.8 380.2
22 2 1 -5 27.167 54.334 0.255 7.22 12 137.6 263.2
23 2 0 -7 27.613 55.226 0.259 6.96 6 22.3 3.3
24 0 0 9 28.2 56.4 0.264 6.64 2 25.7 1.4
25 2 2 0 29.282 58.563 0.273 6.1 6 468.5 1288.4
26 2 0 8 30.407 60.814 0.283 5.6 6 220.6 262.5
27 3 1 -1 30.782 61.564 0.286 5.45 12 120.6 152.6
28 2 2 3 30.92 61.84 0.287 5.4 12 92.1 88.2
29 3 1 2 31.318 62.637 0.291 5.25 12 10.1 1.0
30 2 1 7 31.605 63.209 0.293 5.14 12 209.9 436.6
31 3 0 -6 31.863 63.725 0.295 5.05 6 168.8 138.6
32 3 0 6 31.863 63.725 0.295 5.05 6 166.4 134.7
33 1 1 9 32.146 64.292 0.297 4.96 12 264.7 668.9
34 1 0 10 32.936 65.873 0.304 4.7 6 194.6 171.5
35 3 1 -4 33.415 66.83 0.308 4.56 12 43.1 16.3
36 2 1 -8 34.203 68.406 0.314 4.34 12 19.1 3.0
37 4 0 1 34.555 69.111 0.317 4.25 6 55.6 12.7
38 3 1 5 34.944 69.889 0.32 4.16 12 165.4 219.0
39 4 0 -2 35.061 70.122 0.321 4.13 6 237.7 224.7
40 2 2 6 35.576 71.152 0.325 4.01 12 329.9 840.5
41 1 0 -11 36.482 72.964 0.332 3.82 6 105.5 40.9
42 2 0 -10 36.596 73.193 0.333 3.8 6 455.6 758.7
43 4 0 4 37.053 74.106 0.337 3.71 6 251.9 226.7
44 3 2 1 38.147 76.293 0.345 3.52 12 135.6 124.6
45 4 0 -5 38.521 77.042 0.348 3.46 6 39.6 5.2
46 3 2 -2 38.633 77.267 0.349 3.44 12 25.6 4.3
47 3 1 -7 38.894 77.789 0.351 3.4 12 209.9 288.8
48 0 0 12 39.055 78.11 0.352 3.38 2 247.1 66.3
49 3 0 -9 39.391 78.781 0.355 3.33 6 301.5 291.8
50 3 0 9 39.391 78.781 0.355 3.33 6 191.7 118.0
51 2 0 11 40.008 80.017 0.359 3.25 6 51.0 8.1
52 2 1 10 40.119 80.239 0.36 3.24 12 136.7 116.5
53 4 1 0 40.318 80.635 0.362 3.22 12 180.8 202.5
54 3 2 4 40.564 81.127 0.364 3.19 12 42.1 10.9
55 3 1 8 41.3 82.599 0.369 3.11 12 21.0 2.6
56 4 1 -3 41.753 83.506 0.372 3.06 12 216.0 275.1
57 4 1 3 41.753 83.506 0.372 3.06 12 259.1 395.7
58 3 2 -5 41.997 83.995 0.374 3.04 12 38.0 8.4
59 4 0 7 42.363 84.727 0.377 3.01 6 1.3 0.0
60 1 1 12 42.521 85.042 0.378 2.99 12 161.6 150.4
61 2 2 9 42.851 85.702 0.38 2.97 12 43.5 10.8
62 2 1 -11 43.459 86.919 0.385 2.92 12 76.6 33.0
63 1 0 13 44.189 88.377 0.39 2.87 6 256.6 182.2
64 4 0 -8 44.736 89.473 0.393 2.84 6 122.6 41.1
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 1 8.664 17.328 5.93778 4776.8 74.7 75.7 5.6
2 0 0 3 9.063 18.126 5.6785 503.1 7.9 8.0 5.6
3 1 0 2 10.135 20.269 5.08326 119.3 1.9 1.9 5.6
4 1 1 0 14.155 28.311 3.65755 2583.5 40.4 40.6 5.6
5 1 0 4 14.659 29.319 3.53443 467.5 7.3 7.3 5.6
6 2 0 1 16.692 33.384 3.11416 141.5 2.2 2.2 5.7
7 1 1 3 16.911 33.823 3.07491 6392.2 100.0 100.0 5.7
8 1 0 5 17.343 34.686 3.00066 230.8 3.6 3.6 5.7
9 2 0 2 17.534 35.069 2.96889 1106.2 17.3 17.3 5.7
10 0 0 6 18.363 36.726 2.83925 1088.3 17.0 17.0 5.7
11 2 0 4 20.605 41.21 2.54163 1072.3 16.8 16.7 5.7
12 2 1 1 22.162 44.325 2.37112 566.1 8.9 8.8 5.7
13 2 0 5 22.679 45.358 2.31986 88.9 1.4 1.4 5.7
14 2 1 2 22.832 45.665 2.30508 536.0 8.4 8.3 5.7
15 1 0 7 23.187 46.373 2.27178 1577.8 24.7 24.4 5.7
16 1 1 6 23.504 47.008 2.24281 743.5 11.6 11.5 5.7
17 3 0 0 25.061 50.121 2.11169 239.1 3.7 3.7 5.7
18 2 1 4 25.376 50.751 2.08717 323.9 5.1 5.0 5.8
19 3 0 3 26.867 53.733 1.97926 1712.8 26.8 26.2 5.8
20 2 1 5 27.167 54.334 1.95903 263.2 4.1 4.0 5.8
21 2 2 0 29.282 58.563 1.82878 1288.4 20.2 19.6 5.8
22 2 0 8 30.407 60.814 1.76722 262.5 4.1 4.0 5.8
23 3 1 1 30.782 61.564 1.74776 152.6 2.4 2.3 5.8
24 2 2 3 30.92 61.84 1.74073 88.2 1.4 1.3 5.8
25 2 1 7 31.605 63.209 1.70681 436.6 6.8 6.6 5.9
26 3 0 6 31.863 63.725 1.69442 273.3 4.3 4.1 5.9
27 1 1 9 32.146 64.292 1.68106 668.9 10.5 10.1 5.9
28 1 0 10 32.936 65.873 1.64511 171.5 2.7 2.6 5.9
29 3 1 5 34.944 69.889 1.56161 219.0 3.4 3.3 5.9
30 4 0 2 35.061 70.122 1.55708 224.7 3.5 3.4 5.9
31 2 2 6 35.576 71.152 1.53745 840.5 13.1 12.5 5.9
32 2 0 10 36.596 73.193 1.50033 758.7 11.9 11.3 6.0
33 4 0 4 37.053 74.106 1.48445 226.7 3.5 3.4 6.0
34 3 2 1 38.147 76.293 1.4481 124.6 1.9 1.8 6.0
35 3 1 7 38.894 77.789 1.42455 288.8 4.5 4.2 6.0
36 0 0 12 39.055 78.11 1.41962 66.3 1.0 1.0 6.0
37 3 0 9 39.391 78.781 1.40948 409.8 6.4 6.0 6.0
38 2 1 10 40.119 80.239 1.38809 116.5 1.8 1.7 6.0
39 4 1 0 40.318 80.635 1.38242 202.5 3.2 3.0 6.1
40 4 1 3 41.753 83.506 1.34319 670.9 10.5 9.7 6.1
41 1 1 12 42.521 85.042 1.32343 150.4 2.4 2.2 6.1
42 1 0 13 44.189 88.377 1.28326 182.2 2.8 2.6 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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