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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DORALLCHARITE
1, g-alunite, DN
(Tl,K)Fe(3)[SO(4)](2)(OH)(6)
Hexagonal R 3(-)m Z = 3
R =0.0439 NR =143
18 .1 .1995
Ref.Str.:
Zunic T.B., Makovicky E. (1994)
* Materials Science Forum, Vols. 166-169, 659-664
Reserv:
Rietveld refinement. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.3301 alpha = 90.0
b = 7.3301 beta = 90.0
c = 17.6631 gamma = 120.0
Unit cell volume (cub. angs.) = 821.9
Molar volume ( cub.cm/mol.) = 165.02
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 4.6 Tl = 0.87, K = 0.13
2 0.0 0.0 0.3104 4.7 S = 1.00
3 0.0 0.5 0.5 4.4 Fe = 1.00
4 0.0 0.0 0.389 2.2 O = 1.00
5 0.228 0.772 0.938 5.7 O = 1.00
6 0.1372 0.8628 0.1344 3.4 OH = 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 0.3104
3 3 0.0 0.5 0.5
4 4 0.0 0.0 0.389
5 5 0.228 0.772 0.938
6 6 0.1372 0.8628 0.1344
7 3 0.5 0.5 0.5
8 3 0.5 0.0 0.5
9 5 0.228 0.456 0.938
10 5 0.544 0.772 0.938
11 6 0.1372 0.2744 0.1344
12 6 0.7256 0.8628 0.1344
13 1 0.6667 0.3333 0.3333
14 1 0.3333 0.6667 0.6667
15 2 0.6667 0.3333 0.6437
16 2 0.3333 0.6667 0.9771
17 3 0.1667 0.8333 0.8333
18 3 0.8333 0.6667 0.1667
19 4 0.6667 0.3333 0.7223
20 4 0.3333 0.6667 0.0557
21 5 0.8947 0.7893 0.2713
22 5 0.8773 0.4387 0.6047
23 6 0.8039 0.6077 0.4677
24 6 0.0589 0.5295 0.8011
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 0.2107 0.1053 0.2713
30 5 0.5613 0.4387 0.6047
31 5 0.8947 0.1053 0.2713
32 5 0.5613 0.1226 0.6047
33 6 0.3923 0.1961 0.4677
34 6 0.4705 0.5295 0.8011
35 6 0.8039 0.1961 0.4677
36 6 0.4705 0.941 0.8011
37 2 0.0 0.0 0.6896
38 4 0.0 0.0 0.611
39 5 0.772 0.228 0.062
40 6 0.8628 0.1372 0.8656
41 5 0.772 0.544 0.062
42 5 0.456 0.228 0.062
43 6 0.8628 0.7256 0.8656
44 6 0.2744 0.1372 0.8656
45 2 0.3333 0.6667 0.3563
46 2 0.6667 0.3333 0.0229
47 4 0.3333 0.6667 0.2777
48 4 0.6667 0.3333 0.9443
49 5 0.1053 0.2107 0.7287
50 5 0.1227 0.5613 0.3953
51 6 0.1961 0.3923 0.5323
52 6 0.9411 0.4705 0.1989
53 5 0.7893 0.8947 0.7287
54 5 0.4387 0.5613 0.3953
55 5 0.1053 0.8947 0.7287
56 5 0.4387 0.8774 0.3953
57 6 0.6077 0.8039 0.5323
58 6 0.5295 0.4705 0.1989
59 6 0.1961 0.8039 0.5323
60 6 0.5295 0.059 0.1989
X-ray density (g/cm cub.) = 3.91
MU (1/cm) = 609.039 Mass attenuation coefficient (cm**2/g) = 155.94
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Tl ,K 3.6 12
3.0949 5
2.9444 6
3.0949 5
3.0949 5
2.9444 6
2.9444 6
3.0949 5
2.9444 6
3.0949 5
3.0949 5
2.9444 6
2.9444 6
2 S 2.028 4
1.3883 4
1.5049 5
1.5049 5
1.505 5
3 Fe 2.64 6
2.0059 5
2.0374 6
2.0373 6
2.0059 5
2.0374 6
2.0373 6
4 O 3.312 6
2.4715 5
2.8521 6
2.4715 5
2.4715 5
2.8521 6
2.8522 6
5 O 3.312 7
2.3164 5
2.3164 5
2.4714 4
2.8886 6
2.8885 6
2.8296 6
2.8296 6
6 OH 3.36 9
3.017 6
3.017 6
2.8522 4
2.8884 5
2.8884 5
2.8296 5
2.8296 5
2.7386 6
2.7387 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 1 0 1 7.408 14.817 0.084 117.34 6 209.3 4566.3
2 0 0 3 7.517 15.035 0.085 113.9 2 33.0 36.7
3 1 0 -2 8.594 17.188 0.097 86.62 6 14.6 16.4
4 1 1 0 12.132 24.265 0.136 42.4 6 205.6 1592.5
5 1 0 4 12.268 24.537 0.138 41.42 6 104.0 397.8
6 2 0 -1 14.275 28.549 0.16 30.07 6 70.6 133.0
7 1 1 3 14.333 28.667 0.161 29.81 12 316.6 5308.5
8 1 0 -5 14.45 28.9 0.162 29.29 6 106.8 296.5
9 2 0 2 14.944 29.889 0.167 27.26 6 204.6 1014.1
10 0 0 6 15.168 30.337 0.17 26.41 2 309.3 748.2
11 2 0 -4 17.39 34.78 0.194 19.65 6 256.1 1144.9
12 2 1 1 18.904 37.808 0.21 16.36 12 134.9 528.7
13 2 0 5 19.041 38.083 0.212 16.1 6 86.6 107.2
14 1 0 7 19.178 38.355 0.213 15.84 6 271.7 1038.5
15 2 1 -2 19.431 38.862 0.216 15.39 12 132.0 476.6
16 1 1 6 19.61 39.22 0.218 15.08 12 100.4 270.2
17 3 0 0 21.347 42.695 0.236 12.48 6 96.9 104.0
18 2 1 4 21.43 42.861 0.237 12.37 12 81.4 145.8
19 1 0 -8 21.677 43.354 0.24 12.06 6 102.3 112.2
20 3 0 -3 22.757 45.513 0.251 10.81 6 300.4 866.3
21 3 0 3 22.757 45.513 0.251 10.81 6 152.3 222.7
22 2 1 -5 22.835 45.671 0.252 10.72 12 112.8 242.3
23 2 0 -7 22.953 45.906 0.253 10.6 6 15.3 2.2
24 0 0 9 23.109 46.219 0.255 10.44 2 47.7 7.0
25 2 2 0 24.856 49.712 0.273 8.85 6 316.6 787.4
26 2 0 8 25.15 50.299 0.276 8.61 6 166.7 212.6
27 3 1 -1 26.083 52.166 0.285 7.93 12 91.3 117.4
28 2 2 3 26.118 52.237 0.286 7.9 12 18.2 4.7
29 2 1 7 26.296 52.592 0.288 7.78 12 124.2 213.3
30 1 1 9 26.437 52.874 0.289 7.69 12 120.5 198.1
31 3 1 2 26.494 52.989 0.29 7.65 12 44.7 27.2
32 3 0 -6 26.635 53.27 0.291 7.56 6 86.8 50.6
33 3 0 6 26.635 53.27 0.291 7.56 6 98.6 65.3
34 1 0 10 26.915 53.829 0.294 7.38 6 85.3 47.7
35 3 1 -4 28.099 56.198 0.306 6.69 12 18.1 3.9
36 2 1 -8 28.301 56.603 0.308 6.58 12 23.1 6.2
37 4 0 1 29.165 58.329 0.316 6.15 6 6.6 0.2
38 3 1 5 29.264 58.527 0.317 6.1 12 134.2 195.3
39 4 0 -2 29.547 59.094 0.32 5.97 6 161.1 137.7
40 1 0 -11 29.657 59.315 0.321 5.92 6 94.1 46.6
41 2 2 6 29.678 59.356 0.321 5.91 12 203.3 434.5
42 2 0 -10 29.939 59.877 0.324 5.8 6 276.4 393.6
43 4 0 4 31.048 62.096 0.335 5.35 6 162.2 124.9
44 0 0 12 31.555 63.11 0.34 5.16 2 114.4 20.0
45 3 2 1 32.053 64.107 0.344 4.99 12 111.2 109.5
46 4 0 -5 32.147 64.294 0.345 4.96 6 8.4 0.3
47 3 1 -7 32.241 64.481 0.346 4.93 12 126.7 140.3
48 3 0 -9 32.365 64.73 0.347 4.88 6 125.5 68.3
49 3 0 9 32.365 64.73 0.347 4.88 6 91.6 36.4
50 3 2 -2 32.416 64.831 0.348 4.87 12 20.8 3.7
51 2 0 11 32.52 65.041 0.349 4.83 6 14.7 0.9
52 2 1 10 32.787 65.574 0.352 4.75 12 70.2 41.6
53 4 1 0 33.783 67.567 0.361 4.46 12 91.1 65.8
54 3 2 4 33.844 67.688 0.362 4.44 12 21.4 3.6
55 3 1 8 34.026 68.053 0.363 4.39 12 51.2 20.4
56 1 1 12 34.329 68.658 0.366 4.31 12 46.9 16.9
57 4 1 -3 34.837 69.673 0.371 4.18 12 124.0 114.4
58 4 1 3 34.837 69.673 0.371 4.18 12 135.2 135.8
59 3 2 -5 34.897 69.793 0.371 4.17 12 59.7 26.4
60 4 0 7 34.986 69.973 0.372 4.15 6 20.0 1.5
61 2 2 9 35.106 70.212 0.373 4.12 12 7.7 0.4
62 2 1 -11 35.255 70.51 0.375 4.08 12 70.6 36.2
63 1 0 13 35.434 70.868 0.376 4.04 6 121.7 53.2
64 4 0 -8 36.708 73.416 0.388 3.78 6 79.6 21.2
65 5 0 -1 37.465 74.929 0.395 3.64 6 40.0 5.2
66 3 2 7 37.639 75.278 0.396 3.6 12 122.8 96.5
67 5 0 2 37.803 75.605 0.398 3.58 6 68.1 14.8
68 4 1 -6 37.919 75.837 0.399 3.56 12 69.2 30.2
69 4 1 6 37.919 75.837 0.399 3.56 12 36.4 8.4
70 2 0 -13 38.074 76.149 0.4 3.53 6 21.9 1.5
71 3 1 -10 38.15 76.301 0.401 3.52 12 86.9 47.2
72 1 0 -14 38.497 76.994 0.404 3.46 6 29.5 2.7
73 3 3 0 39.088 78.175 0.409 3.38 6 109.0 35.7
74 5 0 -4 39.145 78.29 0.41 3.37 6 48.8 7.1
75 3 2 -8 39.317 78.634 0.411 3.34 12 52.4 16.3
76 3 0 -12 39.604 79.207 0.414 3.31 6 12.3 0.4
77 3 0 12 39.604 79.207 0.414 3.31 6 71.6 15.0
78 4 2 -1 40.058 80.115 0.418 3.25 12 4.9 0.1
79 3 3 3 40.086 80.172 0.418 3.24 12 98.1 55.5
80 5 0 5 40.143 80.286 0.418 3.24 6 51.6 7.7
81 4 2 2 40.389 80.778 0.421 3.21 12 76.4 33.2
82 3 1 11 40.485 80.97 0.421 3.2 12 43.0 10.5
83 2 1 13 40.656 81.312 0.423 3.18 12 122.5 84.7
84 4 0 10 40.73 81.461 0.424 3.17 6 137.2 52.9
85 0 0 15 40.855 81.709 0.425 3.15 2 45.3 1.9
86 2 0 14 41.071 82.143 0.426 3.13 6 78.6 17.2
87 4 2 -4 41.709 83.418 0.432 3.07 12 99.6 54.0
88 2 2 12 42.162 84.323 0.436 3.02 12 78.3 32.9
89 5 1 1 42.61 85.22 0.439 2.99 12 42.0 9.3
90 4 2 5 42.695 85.389 0.44 2.98 12 1.8 0.0
91 5 0 -7 42.779 85.559 0.441 2.97 6 62.9 10.5
92 4 1 -9 42.892 85.784 0.442 2.96 12 48.3 12.3
93 4 1 9 42.892 85.784 0.442 2.96 12 72.5 27.7
94 5 1 -2 42.938 85.876 0.442 2.96 12 21.4 2.4
95 4 0 -11 43.033 86.066 0.443 2.95 6 9.5 0.2
96 3 3 6 43.051 86.101 0.443 2.95 12 35.4 6.6
97 3 2 10 43.276 86.552 0.445 2.93 12 43.7 9.9
98 1 1 15 43.399 86.798 0.446 2.92 12 54.8 15.6
99 2 1 -14 43.614 87.228 0.448 2.91 12 7.7 0.3
100 5 1 4 44.247 88.494 0.453 2.87 12 27.0 3.7
101 5 0 8 44.416 88.832 0.454 2.86 6 17.7 0.8
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 1 7.408 14.817 5.97395 4566.3 86.0 86.9 5.6
2 1 1 0 12.132 24.265 3.66505 1592.5 30.0 30.1 5.6
3 1 0 4 12.268 24.537 3.625 397.8 7.5 7.5 5.6
4 2 0 1 14.275 28.549 3.12399 133.0 2.5 2.5 5.6
5 1 1 3 14.333 28.667 3.11146 5308.5 100.0 100.0 5.6
6 1 0 5 14.45 28.9 3.08684 296.5 5.6 5.6 5.6
7 2 0 2 14.944 29.889 2.98698 1014.1 19.1 19.1 5.6
8 0 0 6 15.168 30.337 2.94385 748.2 14.1 14.1 5.6
9 2 0 4 17.39 34.78 2.57731 1144.9 21.6 21.5 5.7
10 2 1 1 18.904 37.808 2.3775 528.7 10.0 9.9 5.7
11 2 0 5 19.041 38.083 2.36101 107.2 2.0 2.0 5.7
12 1 0 7 19.178 38.355 2.34485 1038.5 19.6 19.4 5.7
13 2 1 2 19.431 38.862 2.31541 476.6 9.0 8.9 5.7
14 1 1 6 19.61 39.22 2.29515 270.2 5.1 5.0 5.7
15 3 0 0 21.347 42.695 2.11602 104.0 2.0 1.9 5.7
16 2 1 4 21.43 42.861 2.10823 145.8 2.7 2.7 5.7
17 1 0 8 21.677 43.354 2.08536 112.2 2.1 2.1 5.7
18 3 0 3 22.757 45.513 1.99132 1088.9 20.5 20.2 5.7
19 2 1 5 22.835 45.671 1.98482 242.3 4.6 4.5 5.7
20 2 2 0 24.856 49.712 1.83253 787.4 14.8 14.5 5.7
21 2 0 8 25.15 50.299 1.8125 212.6 4.0 3.9 5.8
22 3 1 1 26.083 52.166 1.75195 117.4 2.2 2.2 5.8
23 2 1 7 26.296 52.592 1.73876 213.3 4.0 3.9 5.8
24 1 1 9 26.437 52.874 1.73013 198.1 3.7 3.6 5.8
25 3 0 6 26.635 53.27 1.7182 115.8 2.2 2.1 5.8
26 3 1 5 29.264 58.527 1.57577 195.3 3.7 3.6 5.8
27 4 0 2 29.547 59.094 1.56199 137.7 2.6 2.5 5.8
28 2 2 6 29.678 59.356 1.55573 481.1 9.1 8.8 5.8
29 2 0 10 29.939 59.877 1.54342 393.6 7.4 7.2 5.8
30 4 0 4 31.048 62.096 1.49349 124.9 2.4 2.3 5.8
31 3 2 1 32.053 64.107 1.45142 109.5 2.1 2.0 5.9
32 3 1 7 32.241 64.481 1.44389 140.3 2.6 2.5 5.9
33 3 0 9 32.365 64.73 1.43894 104.7 2.0 1.9 5.9
34 4 1 0 33.783 67.567 1.38526 65.8 1.2 1.2 5.9
35 4 1 3 34.837 69.673 1.34844 250.2 4.7 4.5 5.9
36 1 0 13 35.434 70.868 1.32861 53.2 1.0 1.0 5.9
37 3 2 7 37.639 75.278 1.26134 96.5 1.8 1.7 6.0
38 3 3 3 40.086 80.172 1.1962 55.5 1.0 1.0 6.0
39 2 1 13 40.656 81.312 1.18229 84.7 1.6 1.5 6.1
40 4 2 4 41.709 83.418 1.15771 54.0 1.0 0.9 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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