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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DUSSERTITE
1, t-alunite, g-dussertite
BaFe(3)[AsO(4)](2)(OH)(5).H(2)O
Hexagonal R 3(-)m Z = 3
R3(-)m
24 .2 .1995
Ref.Str.:
Szymanski Jan T. (1988)
* Canad. Mineral., 26, 923-932
Ref.Composition & Lattice:
Walenta (1966)
* Tschermaks Min. Petr. Mitt., 11, 121-124
Reserv:
The coordinates of atoms are considered to equal to the
those of beudantite. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.4 alpha = 90.0
b = 7.4 beta = 90.0
c = 17.48 gamma = 120.0
Unit cell volume (cub. angs.) = 828.96
Molar volume ( cub.cm/mol.) = 166.44
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 0.0 Ba = 1.00
2 0.0 0.0 0.3149 0.0 As = 1.00
3 0.0 0.5 0.5 0.0 Fe = 1.00
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 0.0 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 3 0.5 0.5 0.5
8 3 0.5 0.0 0.5
9 5 0.571 0.7855 0.9468
10 5 0.2145 0.7855 0.9468
11 6 0.7492 0.8746 0.1343
12 6 0.1254 0.8746 0.1343
13 1 0.6667 0.3333 0.3333
14 1 0.3333 0.6667 0.6667
15 2 0.6667 0.3333 0.6482
16 2 0.3333 0.6667 0.9816
17 3 0.1667 0.8333 0.8333
18 3 0.8333 0.6667 0.1667
19 4 0.6667 0.3333 0.7401
20 4 0.3333 0.6667 0.0735
21 5 0.2377 0.1188 0.2801
22 5 0.5478 0.4522 0.6135
23 6 0.4159 0.2079 0.4676
24 6 0.4587 0.5413 0.801
25 3 0.1667 0.3333 0.8333
26 3 0.3333 0.1667 0.1667
27 3 0.6667 0.8333 0.8333
28 3 0.8333 0.1666 0.1667
29 5 0.8812 0.1188 0.2801
30 5 0.5478 0.0957 0.6135
31 5 0.8812 0.7623 0.2801
32 5 0.9043 0.4522 0.6135
33 6 0.7921 0.2079 0.4676
34 6 0.4587 0.9175 0.801
35 6 0.7921 0.5841 0.4676
36 6 0.0825 0.5412 0.801
37 2 0.0 0.0 0.6851
38 4 0.0 0.0 0.5932
39 5 0.7855 0.571 0.0532
40 6 0.8746 0.7492 0.8657
41 5 0.429 0.2145 0.0532
42 5 0.7855 0.2145 0.0532
43 6 0.2508 0.1254 0.8657
44 6 0.8746 0.1254 0.8657
45 2 0.3333 0.6667 0.3518
46 2 0.6667 0.3333 0.0184
47 4 0.3333 0.6667 0.2599
48 4 0.6667 0.3333 0.9265
49 5 0.7623 0.8812 0.7199
50 5 0.4522 0.5478 0.3865
51 6 0.5841 0.7921 0.5324
52 6 0.5413 0.4587 0.199
53 5 0.1188 0.8812 0.7199
54 5 0.4522 0.9043 0.3865
55 5 0.1188 0.2377 0.7199
56 5 0.0957 0.5478 0.3865
57 6 0.2079 0.7921 0.5324
58 6 0.5413 0.0825 0.199
59 6 0.2079 0.4159 0.5324
60 6 0.9175 0.4588 0.199
X-ray density (g/cm cub.) = 4.08
MU (1/cm) = 574.326 Mass attenuation coefficient (cm**2/g) = 140.858
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ba 3.288 12
2.9023 5
2.8451 6
2.9023 5
2.9024 5
2.8451 6
2.8451 6
2.9023 5
2.8451 6
2.9023 5
2.9024 5
2.8451 6
2.8451 6
2 As 2.46 4
1.6064 4
1.6399 5
1.6399 5
1.6399 5
3 Fe 2.592 6
2.0759 5
2.0083 6
2.0084 6
2.0759 5
2.0083 6
2.0084 6
4 O 3.264 7
2.6874 5
2.8694 6
2.6875 5
2.6874 5
2.8694 6
2.8694 6
3.2583 4
5 O 3.264 7
2.6381 5
2.6381 5
2.6873 4
2.9923 6
2.9923 6
2.7807 6
2.7808 6
6 O 3.264 9
2.7839 6
2.7839 6
2.8694 4
2.9922 5
2.9922 5
2.7807 5
2.7808 5
2.8954 6
2.8954 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 8.549 17.098 0.083 87.56 6 148.8 1693.6
2 0 0 3 8.83 17.661 0.086 81.93 2 84.3 169.3
3 1 0 -2 9.967 19.933 0.097 63.85 6 72.3 291.8
4 1 1 0 13.99 27.979 0.135 31.39 6 266.5 1946.8
5 1 0 4 14.344 28.688 0.138 29.76 6 44.8 52.1
6 2 0 -1 16.487 32.974 0.159 22.06 6 180.9 630.3
7 1 1 3 16.641 33.281 0.16 21.62 12 378.4 5405.5
8 1 0 -5 16.945 33.889 0.163 20.79 6 0.6 0.0
9 2 0 2 17.296 34.593 0.166 19.88 6 166.0 478.4
10 0 0 6 17.88 35.76 0.172 18.49 2 412.1 913.6
11 2 0 -4 20.252 40.503 0.193 14.04 6 237.4 690.9
12 2 1 1 21.889 43.777 0.208 11.8 12 97.6 196.2
13 2 0 5 22.251 44.501 0.212 11.37 6 21.2 4.5
14 2 1 -2 22.532 45.063 0.214 11.05 12 77.6 116.3
15 1 0 7 22.608 45.216 0.215 10.97 6 344.3 1134.9
16 1 1 6 23.003 46.005 0.218 10.55 12 158.5 462.4
17 3 0 0 24.754 49.507 0.234 8.93 6 163.2 207.6
18 2 1 4 24.974 49.948 0.236 8.75 12 84.5 109.1
19 1 0 -8 25.627 51.253 0.242 8.25 6 43.2 13.4
20 3 0 -3 26.485 52.971 0.249 7.65 6 435.0 1264.7
21 3 0 3 26.485 52.971 0.249 7.65 6 231.5 358.0
22 2 1 -5 26.695 53.391 0.251 7.52 12 56.5 41.8
23 2 0 -7 27.008 54.017 0.254 7.32 6 40.9 10.7
24 0 0 9 27.422 54.843 0.257 7.07 2 44.0 4.0
25 2 2 0 28.914 57.827 0.27 6.27 6 491.7 1324.0
26 2 0 8 29.701 59.403 0.277 5.9 6 135.9 95.2
27 3 1 -1 30.386 60.773 0.283 5.61 12 80.6 63.6
28 2 2 3 30.483 60.965 0.284 5.57 12 84.7 69.9
29 3 1 2 30.9 61.799 0.287 5.41 12 50.0 23.6
30 2 1 7 30.961 61.922 0.288 5.38 12 177.5 296.1
31 3 0 -6 31.28 62.559 0.29 5.26 6 153.5 108.2
32 3 0 6 31.28 62.559 0.29 5.26 6 151.1 104.8
33 1 1 9 31.341 62.682 0.291 5.24 12 227.9 475.3
34 1 0 10 32.032 64.065 0.296 5.0 6 145.4 92.2
35 3 1 -4 32.906 65.813 0.304 4.71 12 7.9 0.5
36 2 1 -8 33.457 66.914 0.308 4.55 12 110.2 96.4
37 4 0 1 34.099 68.199 0.313 4.37 6 102.2 39.9
38 3 1 5 34.37 68.741 0.316 4.3 12 108.5 88.4
39 4 0 -2 34.582 69.165 0.317 4.25 6 205.8 157.0
40 2 2 6 34.941 69.883 0.32 4.16 12 341.0 844.7
41 1 0 -11 35.445 70.89 0.324 4.04 6 5.4 0.1
42 2 0 -10 35.654 71.308 0.326 3.99 6 437.7 668.3
43 4 0 4 36.486 72.972 0.332 3.82 6 243.4 197.6
44 3 2 1 37.628 75.255 0.341 3.61 12 115.3 83.7
45 0 0 12 37.883 75.765 0.343 3.56 2 196.4 40.0
46 4 0 -5 37.888 75.776 0.343 3.56 6 102.4 32.6
47 3 2 -2 38.092 76.184 0.345 3.53 12 65.0 26.1
48 3 1 -7 38.148 76.296 0.345 3.52 12 197.5 239.8
49 3 0 -9 38.494 76.987 0.348 3.47 6 286.6 248.5
50 3 0 9 38.494 76.987 0.348 3.47 6 174.5 92.1
51 2 0 11 38.924 77.848 0.351 3.4 6 154.5 70.9
52 2 1 10 39.126 78.253 0.353 3.37 12 108.7 69.6
53 4 1 0 39.762 79.524 0.358 3.29 12 209.4 251.5
54 3 2 4 39.933 79.866 0.359 3.26 12 26.0 3.9
55 3 1 8 40.444 80.889 0.363 3.2 12 45.3 11.5
56 4 1 -3 41.13 82.259 0.368 3.12 12 249.0 338.3
57 4 1 3 41.13 82.259 0.368 3.12 12 292.7 467.3
58 1 1 12 41.294 82.587 0.369 3.11 12 107.8 63.0
59 3 2 -5 41.299 82.598 0.369 3.11 12 0.4 0.0
60 4 0 7 41.553 83.107 0.371 3.08 6 21.1 1.2
61 2 2 9 41.892 83.783 0.373 3.05 12 20.3 2.2
62 2 1 -11 42.314 84.628 0.376 3.01 12 1.0 0.0
63 1 0 13 42.82 85.641 0.38 2.97 6 227.3 133.9
64 4 0 -8 43.812 87.623 0.387 2.9 6 81.0 16.6
65 5 0 -1 44.406 88.811 0.391 2.86 6 72.3 13.1
66 5 0 2 44.856 89.712 0.394 2.84 6 68.6 11.6
67 3 2 7 44.91 89.82 0.395 2.83 12 267.9 355.0
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 8.549 17.098 6.01695 1693.6 31.3 31.7 5.6
2 0 0 3 8.83 17.661 5.82667 169.3 3.1 3.2 5.6
3 1 0 2 9.967 19.933 5.16813 291.8 5.4 5.5 5.6
4 1 1 0 13.99 27.979 3.7 1946.8 36.0 36.2 5.6
5 2 0 1 16.487 32.974 3.15178 630.3 11.7 11.7 5.6
6 1 1 3 16.641 33.281 3.12346 5405.5 100.0 100.0 5.6
7 2 0 2 17.296 34.593 3.00848 478.4 8.9 8.8 5.7
8 0 0 6 17.88 35.76 2.91333 913.6 16.9 16.9 5.7
9 2 0 4 20.252 40.503 2.58406 690.9 12.8 12.7 5.7
10 2 1 1 21.889 43.777 2.39929 196.2 3.6 3.6 5.7
11 2 1 2 22.532 45.063 2.33423 116.3 2.2 2.1 5.7
12 1 0 7 22.608 45.216 2.32675 1134.9 21.0 20.7 5.7
13 1 1 6 23.003 46.005 2.28895 462.4 8.6 8.4 5.7
14 3 0 0 24.754 49.507 2.1362 207.6 3.8 3.8 5.7
15 2 1 4 24.974 49.948 2.11854 109.1 2.0 2.0 5.7
16 3 0 3 26.485 52.971 2.00565 1622.7 30.0 29.4 5.8
17 2 2 0 28.914 57.827 1.85 1324.0 24.5 23.8 5.8
18 2 0 8 29.701 59.403 1.80524 95.2 1.8 1.7 5.8
19 3 1 1 30.386 60.773 1.7683 63.6 1.2 1.1 5.8
20 2 2 3 30.483 60.965 1.76326 69.9 1.3 1.3 5.8
21 2 1 7 30.961 61.922 1.73865 296.1 5.5 5.3 5.8
22 3 0 6 31.28 62.559 1.72271 213.1 3.9 3.8 5.8
23 1 1 9 31.341 62.682 1.71969 475.3 8.8 8.5 5.8
24 1 0 10 32.032 64.065 1.68639 92.2 1.7 1.6 5.9
25 2 1 8 33.457 66.914 1.62243 96.4 1.8 1.7 5.9
26 3 1 5 34.37 68.741 1.58441 88.4 1.6 1.6 5.9
27 4 0 2 34.582 69.165 1.57589 157.0 2.9 2.8 5.9
28 2 2 6 34.941 69.883 1.56173 844.7 15.6 14.9 5.9
29 2 0 10 35.654 71.308 1.53452 668.3 12.4 11.8 5.9
30 4 0 4 36.486 72.972 1.50424 197.6 3.7 3.5 6.0
31 3 2 1 37.628 75.255 1.46506 83.7 1.5 1.5 6.0
32 0 0 12 37.883 75.765 1.45667 72.6 1.3 1.3 6.0
33 3 1 7 38.148 76.296 1.44806 239.8 4.4 4.2 6.0
34 3 0 9 38.494 76.987 1.43705 340.7 6.3 5.9 6.0
35 2 0 11 38.924 77.848 1.42364 70.9 1.3 1.2 6.0
36 2 1 10 39.126 78.253 1.41745 69.6 1.3 1.2 6.0
37 4 1 0 39.762 79.524 1.39847 251.5 4.7 4.4 6.0
38 4 1 3 41.13 82.259 1.35985 805.6 14.9 13.9 6.1
39 1 1 12 41.294 82.587 1.35541 63.0 1.2 1.1 6.1
40 1 0 13 42.82 85.641 1.31596 133.9 2.5 2.3 6.1
41 3 2 7 44.91 89.82 1.26695 355.0 6.6 6.0 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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