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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HYDRONIUMJAROSITE
4, t-alunite, g-alunite
[H(3)O]Fe(3)[SO(4)](2)(OH)(6)
Hexagonal R 3(-)m Z = 3
R3(-)m
15 .1 .16
Ref.Str.:
Plasil J., Skoda R., Fejfarova K., Cejka J., Kasatkin A.V.,
Dusek M., Talla D. et al. (2014)
* Mineral. Mag., 78, 535-547
L: $H14.31 O14.77 Na0.2 K0.02 Fe2.949 Al0.03 S1.97 Si0.03$
R: Locality - Cerros Pintados, Iquique Province, Chile.
Single-crystal X-ray diffraction.
H(3)O-cation occupies pos.1. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.3408 alpha = 90.0
b = 7.3408 beta = 90.0
c = 17.0451 gamma = 120.0
Unit cell volume (cub. angs.) = 795.46
Molar volume ( cub.cm/mol.) = 159.71
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 O = 0.77, Na = 0.2 , K = 0.02
2 0.947 0.053 0.964 0.0 H = 0.38, H = 0.0
3 0.3333 0.1667 0.1667 0.0 Fe = 0.98, Al = 0.01
4 0.6667 0.3333 0.0256 0.0 S = 0.99, Si = 0.01
5 0.6667 0.3333 0.9399 0.0 O = 1.00
6 0.4472 0.2236 0.0549 0.0 O = 1.00
7 0.1273 0.2545 0.135 0.0 OH = 1.00
8 0.1752 0.35 0.1094 0.0 H = 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 0.947 0.053 0.964
3 3 0.3333 0.1667 0.1667
4 4 0.6667 0.3333 0.0256
5 5 0.6667 0.3333 0.9399
6 6 0.4472 0.2236 0.0549
7 7 0.1273 0.2545 0.135
8 8 0.1752 0.35 0.1094
9 2 0.947 0.894 0.964
10 2 0.106 0.053 0.964
11 3 0.8333 0.1666 0.1667
12 3 0.8334 0.6667 0.1667
13 6 0.7764 0.2236 0.0549
14 6 0.7764 0.5528 0.0549
15 7 0.7455 0.8728 0.135
16 7 0.1272 0.8727 0.135
17 8 0.65 0.8252 0.1094
18 8 0.1748 0.8248 0.1094
19 1 0.6667 0.3333 0.3333
20 1 0.3333 0.6667 0.6667
21 2 0.6137 0.2273 0.2973
22 2 0.4393 0.7197 0.6307
23 3 0.5 0.4999 0.5
24 3 0.1667 0.3334 0.8334
25 4 0.3333 0.6667 0.3589
26 4 0.0 0.0 0.6922
27 5 0.3333 0.6667 0.2732
28 5 0.0 0.0 0.6065
29 6 0.443 0.5569 0.3883
30 6 0.1098 0.2195 0.7216
31 7 0.4122 0.2061 0.4684
32 7 0.4606 0.5394 0.8017
33 8 0.3167 0.1585 0.4427
34 8 0.5081 0.4915 0.7761
35 2 0.7727 0.3863 0.2973
36 2 0.2803 0.7197 0.6307
37 2 0.6137 0.3863 0.2973
38 2 0.2803 0.5606 0.6307
39 3 0.5001 0.0 0.5
40 3 0.6666 0.8334 0.8334
41 3 0.0 0.5 0.5
42 3 0.1666 0.8333 0.8334
43 6 0.4431 0.8861 0.3883
44 6 0.7805 0.8903 0.7216
45 6 0.1139 0.557 0.3883
46 6 0.1097 0.8902 0.7216
47 7 0.7939 0.2061 0.4684
48 7 0.4606 0.9212 0.8017
49 7 0.7939 0.5878 0.4684
50 7 0.0788 0.5394 0.8017
51 8 0.8415 0.1581 0.4427
52 8 0.5085 0.0167 0.7761
53 8 0.8419 0.6833 0.4427
54 8 0.9833 0.4918 0.7761
55 2 0.053 0.947 0.036
56 4 0.3333 0.6667 0.9744
57 5 0.3333 0.6667 0.0601
58 6 0.5528 0.7764 0.9451
59 7 0.8727 0.7455 0.865
60 8 0.8248 0.65 0.8906
61 2 0.053 0.106 0.036
62 2 0.894 0.947 0.036
63 6 0.2236 0.7764 0.9451
64 6 0.2236 0.4472 0.9451
65 7 0.2545 0.1272 0.865
66 7 0.8728 0.1273 0.865
67 8 0.35 0.1748 0.8906
68 8 0.8252 0.1752 0.8906
69 2 0.3863 0.7727 0.7027
70 2 0.5607 0.2803 0.3693
71 4 0.6667 0.3333 0.6411
72 4 0.0 0.0 0.3078
73 5 0.6667 0.3333 0.7268
74 5 0.0 0.0 0.3935
75 6 0.557 0.4431 0.6117
76 6 0.8902 0.7805 0.2784
77 7 0.5878 0.7939 0.5316
78 7 0.5394 0.4606 0.1983
79 8 0.6833 0.8415 0.5573
80 8 0.4919 0.5085 0.2239
81 2 0.2273 0.6137 0.7027
82 2 0.7197 0.2803 0.3693
83 2 0.3863 0.6137 0.7027
84 2 0.7197 0.4394 0.3693
85 6 0.5569 0.1139 0.6117
86 6 0.2195 0.1097 0.2784
87 6 0.8861 0.443 0.6117
88 6 0.8903 0.1098 0.2784
89 7 0.2061 0.7939 0.5316
90 7 0.5394 0.0788 0.1983
91 7 0.2061 0.4122 0.5316
92 7 0.9212 0.4606 0.1983
93 8 0.1585 0.8419 0.5573
94 8 0.4915 0.9833 0.2239
95 8 0.1581 0.3167 0.5573
96 8 0.0167 0.5082 0.2239
X-ray density (g/cm cub.) = 3.04
MU (1/cm) = 138.509 Mass attenuation coefficient (cm**2/g) = 45.559
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 O ,Na ,K 3.312 12
2.9933 6
2.8135 7
2.9932 6
2.9933 6
2.8135 7
2.8136 7
2.9933 6
2.8135 7
2.9932 6
2.9933 6
2.8135 7
2.8136 7
2 H ,H 1.68 1
0.9114 1
3 Fe ,Al 2.64 6
2.0379 6
1.9923 7
1.9929 7
1.9924 7
2.0368 6
1.9928 7
4 S ,Si 2.148 4
1.4606 5
1.4824 6
1.4824 6
1.4824 6
5 O 3.312 6
2.407 6
2.407 6
2.407 6
2.9148 7
2.9148 7
2.9147 7
6 O 3.312 8
2.9933 1
2.407 5
2.822 7
2.4166 6
2.4166 6
2.8223 7
2.8771 7
2.8772 7
7 OH 3.36 10
2.8135 1
2.822 6
2.8223 6
2.8024 7
2.8024 7
2.9148 5
2.8335 7
2.8772 6
2.8771 6
2.8335 7
8 H 1.68 1
0.7481 7
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 8.636 17.273 0.084 85.76 6 58.2 275.0
2 0 0 3 9.058 18.115 0.088 77.77 2 139.4 477.7
3 1 0 -2 10.11 20.219 0.098 62.0 6 145.5 1244.5
4 1 1 0 14.105 28.21 0.136 30.84 6 56.0 91.6
5 1 0 4 14.637 29.274 0.141 28.5 6 59.1 94.4
6 2 0 -1 16.633 33.267 0.16 21.64 6 244.3 1225.0
7 1 1 3 16.865 33.731 0.162 21.0 12 184.7 1358.8
8 1 0 -5 17.321 34.642 0.166 19.82 6 45.3 38.5
9 2 0 2 17.477 34.955 0.168 19.43 6 82.2 124.5
10 0 0 6 18.352 36.704 0.176 17.46 2 205.3 232.5
11 2 0 -4 20.552 41.104 0.196 13.59 6 153.5 303.4
12 2 1 1 22.082 44.164 0.21 11.57 12 23.2 11.8
13 2 0 5 22.628 45.256 0.215 10.95 6 58.5 35.5
14 2 1 -2 22.753 45.506 0.216 10.81 12 20.6 8.7
15 1 0 7 23.163 46.327 0.22 10.38 6 209.7 432.9
16 1 1 6 23.462 46.925 0.223 10.08 12 27.6 14.6
17 3 0 0 24.967 49.934 0.236 8.76 6 36.6 11.1
18 2 1 4 25.3 50.599 0.239 8.5 12 21.7 7.6
19 1 0 -8 26.28 52.56 0.248 7.79 6 40.9 12.4
20 3 0 -3 26.775 53.551 0.252 7.47 6 248.9 438.8
21 3 0 3 26.775 53.551 0.252 7.47 6 47.1 15.7
22 2 1 -5 27.092 54.185 0.255 7.27 12 16.6 3.8
23 2 0 -7 27.563 55.126 0.259 6.99 6 165.2 180.9
24 0 0 9 28.183 56.365 0.264 6.65 2 221.5 103.1
25 2 2 0 29.169 58.338 0.272 6.15 6 291.7 496.2
26 2 0 8 30.357 60.715 0.283 5.62 6 120.2 77.0
27 3 1 -1 30.664 61.328 0.285 5.5 12 4.4 0.2
28 2 2 3 30.809 61.619 0.286 5.44 12 106.7 117.5
29 3 1 2 31.201 62.401 0.29 5.29 12 91.5 84.0
30 2 1 7 31.532 63.064 0.292 5.17 12 50.3 24.8
31 3 0 -6 31.775 63.551 0.294 5.08 6 10.0 0.5
32 3 0 6 31.775 63.551 0.294 5.08 6 18.1 1.6
33 1 1 9 32.104 64.207 0.297 4.97 12 40.8 15.7
34 1 0 10 32.908 65.816 0.304 4.71 6 6.7 0.2
35 3 1 -4 33.299 66.597 0.307 4.6 12 96.2 80.6
36 2 1 -8 34.13 68.261 0.314 4.36 12 109.6 99.3
37 4 0 1 34.418 68.837 0.316 4.29 6 141.2 81.1
38 3 1 5 34.829 69.658 0.319 4.19 12 84.5 56.6
39 4 0 -2 34.924 69.849 0.32 4.16 6 152.1 91.3
40 2 2 6 35.468 70.936 0.324 4.04 12 178.6 244.3
41 1 0 -11 36.451 72.902 0.332 3.83 6 14.7 0.8
42 2 0 -10 36.545 73.089 0.333 3.81 6 300.4 325.8
43 4 0 4 36.917 73.834 0.336 3.74 6 163.2 94.3
44 3 2 1 37.99 75.981 0.344 3.55 12 57.8 22.4
45 4 0 -5 38.385 76.771 0.347 3.48 6 134.7 59.9
46 3 2 -2 38.477 76.954 0.348 3.47 12 100.4 66.3
47 3 1 -7 38.779 77.559 0.35 3.42 12 82.0 43.6
48 0 0 12 39.029 78.058 0.352 3.39 2 43.7 2.0
49 3 0 -9 39.303 78.605 0.354 3.35 6 116.1 42.8
50 3 0 9 39.303 78.605 0.354 3.35 6 16.6 0.9
51 2 0 11 39.954 79.908 0.359 3.26 6 153.2 72.6
52 2 1 10 40.045 80.089 0.36 3.25 12 12.5 1.0
53 4 1 0 40.148 80.295 0.36 3.24 12 34.5 7.3
54 3 2 4 40.407 80.814 0.362 3.21 12 64.6 25.3
55 3 1 8 41.183 82.367 0.368 3.12 12 44.5 11.7
56 4 1 -3 41.583 83.165 0.371 3.08 12 98.2 56.3
57 4 1 3 41.583 83.165 0.371 3.08 12 116.2 78.9
58 3 2 -5 41.84 83.681 0.373 3.05 12 23.3 3.1
59 4 0 7 42.226 84.453 0.376 3.02 6 143.0 58.5
60 1 1 12 42.471 84.943 0.377 3.0 12 46.0 12.0
61 2 2 9 42.74 85.481 0.379 2.97 12 118.9 79.8
62 2 1 -11 43.382 86.764 0.384 2.93 12 0.9 0.0
63 1 0 13 44.151 88.301 0.389 2.88 6 94.1 24.2
64 4 0 -8 44.597 89.195 0.392 2.85 6 54.7 8.1
65 5 0 -1 44.865 89.731 0.394 2.84 6 5.4 0.1
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 8.636 17.273 5.95651 275.0 20.2 20.5 5.6
2 0 0 3 9.058 18.115 5.6817 477.7 35.2 35.6 5.6
3 1 0 2 10.11 20.219 5.09577 1244.5 91.6 92.6 5.6
4 1 1 0 14.105 28.21 3.6704 91.6 6.7 6.8 5.6
5 1 0 4 14.637 29.274 3.53966 94.4 6.9 7.0 5.6
6 2 0 1 16.633 33.267 3.12479 1225.0 90.2 90.2 5.6
7 1 1 3 16.865 33.731 3.08304 1358.8 100.0 100.0 5.7
8 1 0 5 17.321 34.642 3.00433 38.5 2.8 2.8 5.7
9 2 0 2 17.477 34.955 2.97825 124.5 9.2 9.2 5.7
10 0 0 6 18.352 36.704 2.84085 232.5 17.1 17.1 5.7
11 2 0 4 20.552 41.104 2.54788 303.4 22.3 22.2 5.7
12 2 0 5 22.628 45.256 2.32483 35.5 2.6 2.6 5.7
13 1 0 7 23.163 46.327 2.27392 432.9 31.9 31.5 5.7
14 1 1 6 23.462 46.925 2.24655 14.6 1.1 1.1 5.7
15 3 0 3 26.775 53.551 1.9855 454.5 33.4 32.7 5.8
16 2 0 7 27.563 55.126 1.93302 180.9 13.3 13.0 5.8
17 0 0 9 28.183 56.365 1.8939 103.1 7.6 7.4 5.8
18 2 2 0 29.169 58.338 1.8352 496.2 36.5 35.5 5.8
19 2 0 8 30.357 60.715 1.76983 77.0 5.7 5.5 5.8
20 2 2 3 30.809 61.619 1.74636 117.5 8.6 8.4 5.8
21 3 1 2 31.201 62.401 1.72664 84.0 6.2 6.0 5.8
22 2 1 7 31.532 63.064 1.71033 24.8 1.8 1.8 5.9
23 1 1 9 32.104 64.207 1.68305 15.7 1.2 1.1 5.9
24 3 1 4 33.299 66.597 1.62924 80.6 5.9 5.7 5.9
25 2 1 8 34.13 68.261 1.59418 99.3 7.3 7.0 5.9
26 4 0 1 34.418 68.837 1.58247 81.1 6.0 5.7 5.9
27 3 1 5 34.829 69.658 1.56612 56.6 4.2 4.0 5.9
28 4 0 2 34.924 69.849 1.56239 91.3 6.7 6.4 5.9
29 2 2 6 35.468 70.936 1.54152 244.3 18.0 17.1 5.9
30 2 0 10 36.545 73.089 1.50217 325.8 24.0 22.8 6.0
31 4 0 4 36.917 73.834 1.48913 94.3 6.9 6.6 6.0
32 3 2 1 37.99 75.981 1.45316 22.4 1.7 1.6 6.0
33 4 0 5 38.385 76.771 1.44047 59.9 4.4 4.2 6.0
34 3 2 2 38.477 76.954 1.43757 66.3 4.9 4.6 6.0
35 3 1 7 38.779 77.559 1.42812 43.6 3.2 3.0 6.0
36 3 0 9 39.303 78.605 1.41212 43.7 3.2 3.0 6.0
37 2 0 11 39.954 79.908 1.39287 72.6 5.3 5.0 6.0
38 3 2 4 40.407 80.814 1.37988 25.3 1.9 1.7 6.1
39 4 1 3 41.583 83.165 1.34769 135.1 9.9 9.2 6.1
40 4 0 7 42.226 84.453 1.33092 58.5 4.3 4.0 6.1
41 2 2 9 42.74 85.481 1.31795 79.8 5.9 5.4 6.1
42 1 0 13 44.151 88.301 1.28413 24.2 1.8 1.6 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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