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
1
[H(3)O]Fe(3)[SO(4)](2)(OH)(6)
Hexagonal R 3(-)m Z = 3
R3(-)m
26 .2 .1996
Ref.Str.:
Menchetti S., Sabelli C. (1976)
* Neues Jb. Miner., Mh., H.9, 406-417
Ref.Composition & Lattice:
Povarennyh A. (1966)
* Kristallohim. klassif. miner. vidov (in russian), 455
Reserv:
The coordinates of atoms are considered to equal to those
of jarosite. H(3)O-cation occupies pos.1. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.17 alpha = 90.0
b = 7.17 beta = 90.0
c = 16.73 gamma = 120.0
Unit cell volume (cub. angs.) = 744.84
Molar volume ( cub.cm/mol.) = 149.55
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 1.98 O = 1.00
2 0.0 0.5 0.5 1.32 Fe = 1.00
3 0.0 0.0 0.3083 1.23 S = 1.00
4 0.0 0.0 0.3936 1.25 O = 1.00
5 0.2234 0.7766 0.9455 1.49 O = 1.00
6 0.1268 0.8732 0.1357 1.46 OH = 1.00
7 0.169 0.831 0.106 8.95 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 0.0 0.5 0.5
3 3 0.0 0.0 0.3083
4 4 0.0 0.0 0.3936
5 5 0.2234 0.7766 0.9455
6 6 0.1268 0.8732 0.1357
7 7 0.169 0.831 0.106
8 2 0.5 0.5 0.5
9 2 0.5 0.0 0.5
10 5 0.2234 0.4467 0.9455
11 5 0.5533 0.7766 0.9455
12 6 0.1268 0.2536 0.1357
13 6 0.7464 0.8732 0.1357
14 7 0.169 0.338 0.106
15 7 0.662 0.831 0.106
16 1 0.6667 0.3333 0.3333
17 1 0.3333 0.6667 0.6667
18 2 0.1667 0.8333 0.8333
19 2 0.8333 0.6667 0.1667
20 3 0.6667 0.3333 0.6417
21 3 0.3333 0.6667 0.975
22 4 0.6667 0.3333 0.7269
23 4 0.3333 0.6667 0.0602
24 5 0.89 0.7801 0.2788
25 5 0.8866 0.4433 0.6122
26 6 0.7935 0.587 0.4691
27 6 0.0797 0.5398 0.8024
28 7 0.8357 0.6713 0.4393
29 7 0.9953 0.4977 0.7727
30 2 0.1667 0.3333 0.8333
31 2 0.3333 0.1667 0.1667
32 2 0.6667 0.8333 0.8333
33 2 0.8333 0.1666 0.1667
34 5 0.2199 0.11 0.2788
35 5 0.5567 0.4433 0.6122
36 5 0.89 0.11 0.2788
37 5 0.5567 0.1134 0.6122
38 6 0.413 0.2065 0.4691
39 6 0.4601 0.5398 0.8024
40 6 0.7935 0.2065 0.4691
41 6 0.4601 0.9203 0.8024
42 7 0.3287 0.1643 0.4393
43 7 0.5023 0.4977 0.7727
44 7 0.8357 0.1643 0.4393
45 7 0.5023 0.0047 0.7727
46 3 0.0 0.0 0.6917
47 4 0.0 0.0 0.6064
48 5 0.7766 0.2234 0.0545
49 6 0.8732 0.1268 0.8643
50 7 0.831 0.169 0.894
51 5 0.7766 0.5533 0.0545
52 5 0.4467 0.2234 0.0545
53 6 0.8732 0.7464 0.8643
54 6 0.2536 0.1268 0.8643
55 7 0.831 0.662 0.894
56 7 0.338 0.169 0.894
57 3 0.3333 0.6667 0.3583
58 3 0.6667 0.3333 0.025
59 4 0.3333 0.6667 0.2731
60 4 0.6667 0.3333 0.9398
61 5 0.11 0.2199 0.7212
62 5 0.1134 0.5567 0.3878
63 6 0.2065 0.413 0.5309
64 6 0.9203 0.4602 0.1976
65 7 0.1643 0.3287 0.5607
66 7 0.0047 0.5023 0.2273
67 5 0.7801 0.89 0.7212
68 5 0.4433 0.5567 0.3878
69 5 0.11 0.89 0.7212
70 5 0.4433 0.8866 0.3878
71 6 0.587 0.7935 0.5309
72 6 0.5399 0.4602 0.1976
73 6 0.2065 0.7935 0.5309
74 6 0.5399 0.0797 0.1976
75 7 0.6713 0.8357 0.5607
76 7 0.4977 0.5023 0.2273
77 7 0.1643 0.8357 0.5607
78 7 0.4977 0.9953 0.2273
X-ray density (g/cm cub.) = 3.23
MU (1/cm) = 402.146 Mass attenuation coefficient (cm**2/g) = 124.338
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 O 3.312 12
2.92 5
2.7635 6
2.9199 5
2.9199 5
2.7634 6
2.7634 6
2.92 5
2.7635 6
2.9199 5
2.9199 5
2.7634 6
2.7634 6
2 Fe 2.64 6
2.0046 5
1.9424 6
1.9423 6
2.0046 5
1.9424 6
1.9423 6
3 S 2.028 4
1.4259 4
1.4518 5
1.4518 5
1.4519 5
4 O 3.312 6
2.3553 5
2.8588 6
2.3553 5
2.3554 5
2.8588 6
2.8589 6
5 O 3.312 8
2.92 1
2.3652 5
2.3652 5
2.3552 4
2.8158 6
2.8157 6
2.7668 6
2.7668 6
6 OH 3.36 10
2.7635 1
2.7278 6
2.7278 6
2.8589 4
2.8156 5
2.8156 5
2.7667 5
2.7667 5
2.7657 6
2.7658 6
7 H 1.68 1
0.7223 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 7.604 15.207 0.086 111.28 6 47.7 273.6
2 0 0 3 7.939 15.879 0.09 101.88 2 133.4 653.6
3 1 0 -2 8.887 17.775 0.1 80.86 6 149.5 1954.2
4 1 1 0 12.407 24.815 0.139 40.45 6 54.2 128.5
5 1 0 4 12.829 25.659 0.144 37.7 6 60.9 151.1
6 2 0 -1 14.616 29.232 0.164 28.59 6 233.3 1683.3
7 1 1 3 14.799 29.598 0.166 27.84 12 171.5 1771.1
8 1 0 -5 15.159 30.319 0.17 26.44 6 50.2 72.1
9 2 0 2 15.345 30.691 0.172 25.76 6 68.5 130.6
10 0 0 6 16.037 32.073 0.179 23.42 2 192.1 311.8
11 2 0 -4 17.998 35.996 0.201 18.22 6 128.9 327.5
12 2 1 1 19.355 38.71 0.215 15.53 12 13.9 6.5
13 2 0 5 19.783 39.565 0.22 14.79 6 55.2 48.8
14 2 1 -2 19.931 39.861 0.221 14.55 12 16.3 8.4
15 1 0 7 20.203 40.405 0.224 14.12 6 189.4 547.4
16 1 1 6 20.486 40.971 0.227 13.68 12 24.2 17.4
17 3 0 0 21.848 43.697 0.242 11.85 6 30.3 11.8
18 2 1 4 22.108 44.215 0.244 11.54 12 18.5 8.6
19 1 0 -8 22.871 45.743 0.252 10.68 6 40.2 18.7
20 3 0 -3 23.388 46.776 0.258 10.16 6 221.4 538.5
21 3 0 3 23.388 46.776 0.258 10.16 6 40.2 17.7
22 2 1 -5 23.634 47.268 0.26 9.92 12 9.2 1.8
23 2 0 -7 23.999 47.999 0.264 9.58 6 140.7 205.1
24 0 0 9 24.48 48.96 0.269 9.16 2 197.1 128.3
25 2 2 0 25.45 50.9 0.279 8.38 6 249.8 565.6
26 2 0 8 26.366 52.732 0.288 7.73 6 94.8 75.2
27 3 1 -1 26.72 53.44 0.292 7.5 12 1.0 0.0
28 2 2 3 26.832 53.664 0.293 7.43 12 85.0 116.1
29 3 1 2 27.171 54.342 0.296 7.22 12 83.1 107.9
30 2 1 7 27.387 54.773 0.299 7.09 12 39.1 23.4
31 3 0 -6 27.612 55.223 0.301 6.96 6 9.5 0.7
32 3 0 6 27.612 55.223 0.301 6.96 6 15.0 1.7
33 1 1 9 27.825 55.65 0.303 6.84 12 34.9 18.0
34 1 0 10 28.479 56.958 0.31 6.49 6 9.4 0.6
35 3 1 -4 28.928 57.855 0.314 6.27 12 83.5 94.6
36 2 1 -8 29.561 59.121 0.32 5.97 12 95.8 118.4
37 4 0 1 29.89 59.78 0.323 5.82 6 119.2 89.4
38 3 1 5 30.201 60.402 0.327 5.69 12 66.5 54.3
39 4 0 -2 30.31 60.619 0.328 5.64 6 122.0 90.8
40 2 2 6 30.721 61.442 0.332 5.48 12 146.4 254.0
41 1 0 -11 31.428 62.857 0.338 5.21 6 3.6 0.1
42 2 0 -10 31.534 63.069 0.339 5.17 6 245.6 337.2
43 4 0 4 31.957 63.913 0.344 5.02 6 127.0 87.6
44 3 2 1 32.866 65.733 0.352 4.73 12 43.1 19.0
45 4 0 -5 33.162 66.323 0.355 4.64 6 112.6 63.6
46 3 2 -2 33.265 66.53 0.356 4.61 12 86.1 73.9
47 3 1 -7 33.456 66.912 0.358 4.55 12 62.8 38.9
48 0 0 12 33.539 67.078 0.359 4.53 2 32.2 1.7
49 3 0 -9 33.846 67.692 0.362 4.44 6 95.6 43.9
50 3 0 9 33.846 67.692 0.362 4.44 6 11.4 0.6
51 2 0 11 34.33 68.661 0.366 4.31 6 120.4 67.6
52 2 1 10 34.432 68.864 0.367 4.29 12 7.1 0.5
53 4 1 0 34.644 69.287 0.369 4.23 12 32.4 9.6
54 3 2 4 34.836 69.672 0.371 4.18 12 52.6 25.0
55 3 1 8 35.409 70.819 0.376 4.05 12 39.3 13.5
56 4 1 -3 35.804 71.608 0.38 3.96 12 77.1 51.0
57 4 1 3 35.804 71.608 0.38 3.96 12 93.3 74.6
58 3 2 -5 35.993 71.986 0.381 3.92 12 24.3 5.0
59 4 0 7 36.277 72.553 0.384 3.86 6 107.0 47.8
60 1 1 12 36.357 72.713 0.385 3.85 12 36.4 11.0
61 2 2 9 36.653 73.306 0.388 3.79 12 93.4 71.4
62 2 1 -11 37.122 74.243 0.392 3.7 12 8.1 0.5
63 1 0 13 37.681 75.362 0.397 3.6 6 77.1 23.1
64 4 0 -8 38.168 76.336 0.401 3.52 6 33.1 4.2
65 5 0 -1 38.459 76.919 0.404 3.47 6 9.5 0.3
66 5 0 2 38.833 77.666 0.407 3.41 6 8.0 0.2
67 3 2 7 39.012 78.025 0.409 3.39 12 112.0 91.8
68 4 1 -6 39.201 78.402 0.41 3.36 12 5.6 0.2
69 4 1 6 39.201 78.402 0.41 3.36 12 24.8 4.5
70 3 1 -10 39.934 79.867 0.417 3.26 12 52.3 19.3
71 3 3 0 40.135 80.269 0.418 3.24 6 100.4 35.3
72 5 0 -4 40.317 80.634 0.42 3.22 6 4.3 0.1
73 2 0 -13 40.385 80.771 0.421 3.21 6 39.9 5.5
74 3 2 -8 40.863 81.727 0.425 3.15 12 26.4 4.7
75 1 0 -14 41.027 82.054 0.426 3.14 6 19.8 1.3
76 4 2 -1 41.15 82.299 0.427 3.12 12 95.9 62.1
77 3 3 3 41.24 82.481 0.428 3.11 12 69.6 32.6
78 5 0 5 41.422 82.843 0.429 3.09 6 8.8 0.3
79 4 2 2 41.517 83.034 0.43 3.08 12 42.9 12.3
80 3 0 -12 41.771 83.541 0.432 3.06 6 62.1 12.8
81 3 0 12 41.771 83.541 0.432 3.06 6 36.1 4.3
82 3 1 11 42.508 85.015 0.439 2.99 12 2.0 0.0
83 4 0 10 42.602 85.205 0.439 2.99 6 121.1 47.4
84 4 2 -4 42.981 85.963 0.443 2.96 12 87.5 49.0
85 2 1 13 43.049 86.098 0.443 2.95 12 93.4 55.7
86 0 0 15 43.68 87.36 0.448 2.91 2 40.5 1.7
87 2 0 14 43.684 87.369 0.448 2.9 6 46.2 6.7
88 5 1 1 43.806 87.612 0.449 2.9 12 4.7 0.1
89 4 2 5 44.076 88.152 0.452 2.88 12 118.0 86.8
90 5 1 -2 44.17 88.341 0.452 2.87 12 59.2 21.8
91 5 0 -7 44.346 88.692 0.454 2.86 6 28.1 2.4
92 2 2 12 44.422 88.845 0.454 2.86 12 61.8 23.6
93 3 3 6 44.53 89.061 0.455 2.85 12 13.3 1.1
94 4 1 -9 44.706 89.412 0.457 2.84 12 12.6 1.0
95 4 1 9 44.706 89.412 0.457 2.84 12 37.6 8.7
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 7.604 15.207 5.82137 273.6 14.0 14.0 5.6
2 0 0 3 7.939 15.879 5.57667 653.6 33.4 33.5 5.6
3 1 0 2 8.887 17.775 4.98587 1954.2 100.0 100.0 5.6
4 1 1 0 12.407 24.815 3.585 128.5 6.6 6.5 5.6
5 1 0 4 12.829 25.659 3.46895 151.1 7.7 7.7 5.6
6 2 0 1 14.616 29.232 3.05258 1683.3 86.1 85.4 5.6
7 1 1 3 14.799 29.598 3.01562 1771.1 90.6 89.8 5.6
8 1 0 5 15.159 30.319 2.94557 72.1 3.7 3.7 5.6
9 2 0 2 15.345 30.691 2.91069 130.6 6.7 6.6 5.6
10 0 0 6 16.037 32.073 2.78833 311.8 16.0 15.8 5.6
11 2 0 4 17.998 35.996 2.49294 327.5 16.8 16.5 5.7
12 2 0 5 19.783 39.565 2.27588 48.8 2.5 2.5 5.7
13 1 0 7 20.203 40.405 2.23048 547.4 28.0 27.5 5.7
14 3 0 3 23.388 46.776 1.94046 556.2 28.5 27.7 5.7
15 2 0 7 23.999 47.999 1.89385 205.1 10.5 10.2 5.7
16 0 0 9 24.48 48.96 1.85889 128.3 6.6 6.4 5.7
17 2 2 0 25.45 50.9 1.7925 565.6 28.9 28.1 5.8
18 2 0 8 26.366 52.732 1.73447 75.2 3.8 3.7 5.8
19 2 2 3 26.832 53.664 1.70651 116.1 5.9 5.7 5.8
20 3 1 2 27.171 54.342 1.6868 107.9 5.5 5.3 5.8
21 2 1 7 27.387 54.773 1.67455 23.4 1.2 1.2 5.8
22 3 1 4 28.928 57.855 1.59246 94.6 4.8 4.7 5.8
23 2 1 8 29.561 59.121 1.56134 118.4 6.1 5.8 5.8
24 4 0 1 29.89 59.78 1.54571 89.4 4.6 4.4 5.8
25 3 1 5 30.201 60.402 1.53126 54.3 2.8 2.7 5.8
26 4 0 2 30.31 60.619 1.52629 90.8 4.6 4.5 5.8
27 2 2 6 30.721 61.442 1.50781 254.0 13.0 12.4 5.8
28 2 0 10 31.534 63.069 1.47278 337.2 17.3 16.5 5.9
29 4 0 4 31.957 63.913 1.45534 87.6 4.5 4.3 5.9
30 4 0 5 33.162 66.323 1.40818 63.6 3.3 3.1 5.9
31 3 2 2 33.265 66.53 1.40432 73.9 3.8 3.6 5.9
32 3 1 7 33.456 66.912 1.39722 38.9 2.0 1.9 5.9
33 3 0 9 33.846 67.692 1.38301 44.5 2.3 2.2 5.9
34 2 0 11 34.33 68.661 1.36583 67.6 3.5 3.3 5.9
35 3 2 4 34.836 69.672 1.34847 25.0 1.3 1.2 5.9
36 4 1 3 35.804 71.608 1.31669 125.6 6.4 6.0 5.9
37 4 0 7 36.277 72.553 1.30184 47.8 2.4 2.3 6.0
38 2 2 9 36.653 73.306 1.29032 71.4 3.7 3.4 6.0
39 1 0 13 37.681 75.362 1.26014 23.1 1.2 1.1 6.0
40 3 2 7 39.012 78.025 1.22366 91.8 4.7 4.4 6.0
41 3 3 0 40.135 80.269 1.195 35.3 1.8 1.7 6.0
42 4 2 1 41.15 82.299 1.17059 62.1 3.2 2.9 6.1
43 3 3 3 41.24 82.481 1.16847 32.6 1.7 1.5 6.1
44 4 0 10 42.602 85.205 1.13794 47.4 2.4 2.2 6.1
45 4 2 4 42.981 85.963 1.12984 49.0 2.5 2.3 6.1
46 2 1 13 43.049 86.098 1.12841 55.7 2.8 2.6 6.1
47 4 2 5 44.076 88.152 1.10734 86.8 4.4 4.0 6.2
48 5 1 2 44.17 88.341 1.10546 21.8 1.1 1.0 6.2
49 2 2 12 44.422 88.845 1.10049 23.6 1.2 1.1 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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