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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NATROJAROSITE
2, syn, g-alunite
(Na,K)Fe(3)[SO(4)](2)(OH)(6)
Hexagonal R 3(-)m Z = 3
R3(-)m
7 .12 .9
Ref.Str.:
Basciano L.C., Peterson R.C. (2008)
* Amer. Mineral., 93, 853-862
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.3101 alpha = 90.0
b = 7.3101 beta = 90.0
c = 16.7658 gamma = 120.0
Unit cell volume (cub. angs.) = 775.89
Molar volume ( cub.cm/mol.) = 155.78
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 2.5 Na = 0.69, K = 0.29
2 0.1667 0.8333 0.8333 2.02 Fe = 1.00
3 0.0 0.0 0.3112 0.7 S = 1.00
4 0.0 0.0 0.3972 1.9 O = 1.00
5 0.2252 0.7748 0.9472 1.1 O = 1.00
6 0.1267 0.8733 0.1315 0.2 OH = 1.00
7 0.162 0.838 0.17 2.0 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 0.1667 0.8333 0.8333
3 3 0.0 0.0 0.3112
4 4 0.0 0.0 0.3972
5 5 0.2252 0.7748 0.9472
6 6 0.1267 0.8733 0.1315
7 7 0.162 0.838 0.17
8 2 0.1667 0.3333 0.8333
9 2 0.6667 0.8333 0.8333
10 5 0.2252 0.4504 0.9472
11 5 0.5496 0.7748 0.9472
12 6 0.1267 0.2534 0.1315
13 6 0.7466 0.8733 0.1315
14 7 0.162 0.324 0.17
15 7 0.676 0.838 0.17
16 1 0.6667 0.3333 0.3333
17 1 0.3333 0.6667 0.6667
18 2 0.8333 0.6667 0.1667
19 2 0.0 0.5 0.5
20 3 0.6667 0.3333 0.6445
21 3 0.3333 0.6667 0.9779
22 4 0.6667 0.3333 0.7305
23 4 0.3333 0.6667 0.0639
24 5 0.8919 0.7837 0.2805
25 5 0.8829 0.4415 0.6139
26 6 0.7934 0.5867 0.4648
27 6 0.0799 0.54 0.7982
28 7 0.8287 0.6573 0.5033
29 7 0.0093 0.5047 0.8367
30 2 0.3333 0.1667 0.1667
31 2 0.5 0.5 0.5
32 2 0.8333 0.1667 0.1667
33 2 0.5 0.0 0.5
34 5 0.2163 0.1081 0.2805
35 5 0.5585 0.4415 0.6139
36 5 0.8919 0.1081 0.2805
37 5 0.5585 0.117 0.6139
38 6 0.4133 0.2066 0.4648
39 6 0.46 0.54 0.7982
40 6 0.7934 0.2066 0.4648
41 6 0.46 0.92 0.7982
42 7 0.3427 0.1713 0.5033
43 7 0.4953 0.5047 0.8367
44 7 0.8287 0.1713 0.5033
45 7 0.4953 0.9906 0.8367
46 3 0.0 0.0 0.6888
47 4 0.0 0.0 0.6028
48 5 0.7748 0.2252 0.0528
49 6 0.8733 0.1267 0.8685
50 7 0.838 0.162 0.83
51 5 0.7748 0.5496 0.0528
52 5 0.4504 0.2252 0.0528
53 6 0.8733 0.7466 0.8685
54 6 0.2534 0.1267 0.8685
55 7 0.838 0.676 0.83
56 7 0.324 0.162 0.83
57 3 0.3333 0.6667 0.3555
58 3 0.6667 0.3333 0.0221
59 4 0.3333 0.6667 0.2695
60 4 0.6667 0.3333 0.9361
61 5 0.1081 0.2163 0.7195
62 5 0.1171 0.5585 0.3861
63 6 0.2066 0.4133 0.5352
64 6 0.9201 0.46 0.2018
65 7 0.1713 0.3427 0.4967
66 7 0.9907 0.4953 0.1633
67 5 0.7837 0.8919 0.7195
68 5 0.4415 0.5585 0.3861
69 5 0.1081 0.8919 0.7195
70 5 0.4415 0.883 0.3861
71 6 0.5867 0.7934 0.5352
72 6 0.54 0.46 0.2018
73 6 0.2066 0.7934 0.5352
74 6 0.54 0.08 0.2018
75 7 0.6573 0.8287 0.4967
76 7 0.5047 0.4953 0.1633
77 7 0.1713 0.8287 0.4967
78 7 0.5047 0.0094 0.1633
X-ray density (g/cm cub.) = 3.18
MU (1/cm) = 159.429 Mass attenuation coefficient (cm**2/g) = 50.186
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na ,K 3.276 12
2.9856 5
2.7266 6
2.9856 5
2.9856 5
2.7265 6
2.7265 6
2.9856 5
2.7266 6
2.9856 5
2.9856 5
2.7265 6
2.7265 6
2 Fe 2.64 6
2.0479 5
1.9973 6
1.9972 6
1.9973 6
1.9973 6
2.0478 5
3 S 2.028 4
1.4419 4
1.4625 5
1.4625 5
1.4626 5
4 O 3.312 6
2.3876 5
2.8514 6
2.3876 5
2.3877 5
2.8514 6
2.8515 6
5 O 3.312 7
2.3715 5
2.3715 5
2.3875 4
2.9147 6
2.9147 6
2.8055 6
2.8055 6
6 OH 3.36 10
3.3321 5
2.7785 6
2.7785 6
2.8515 4
2.9146 5
2.9146 5
2.8054 5
2.8054 5
2.8698 6
2.8699 6
7 H 1.68 1
0.7851 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 8.686 17.373 0.084 84.75 6 61.4 317.9
2 0 0 3 9.21 18.42 0.089 75.15 2 132.2 436.2
3 1 0 -2 10.198 20.396 0.099 60.89 6 135.4 1112.5
4 1 1 0 14.165 28.33 0.137 30.56 6 63.7 123.6
5 1 0 4 14.829 29.658 0.143 27.72 6 54.8 82.8
6 2 0 -1 16.712 33.425 0.161 21.42 6 225.7 1087.5
7 1 1 3 17.002 34.005 0.163 20.63 12 187.3 1442.9
8 1 0 -5 17.569 35.139 0.169 19.21 6 42.3 34.3
9 2 0 2 17.581 35.162 0.169 19.18 6 86.1 141.8
10 0 0 6 18.669 37.338 0.179 16.81 2 218.4 266.5
11 2 0 -4 20.739 41.477 0.198 13.31 6 140.9 263.5
12 2 1 1 22.185 44.37 0.211 11.44 12 20.9 10.0
13 2 0 5 22.867 45.734 0.217 10.69 6 48.2 24.8
14 2 1 -2 22.876 45.753 0.217 10.68 12 30.5 19.7
15 1 0 7 23.534 47.067 0.223 10.02 6 200.7 402.0
16 1 1 6 23.761 47.523 0.225 9.8 12 15.1 4.4
17 3 0 0 25.079 50.158 0.237 8.67 6 27.1 6.4
18 2 1 4 25.495 50.991 0.241 8.35 12 7.6 1.0
19 1 0 -8 26.717 53.434 0.251 7.5 6 35.7 9.5
20 3 0 -3 26.941 53.882 0.253 7.36 6 241.7 428.6
21 3 0 3 26.941 53.882 0.253 7.36 6 44.1 14.3
22 2 1 -5 27.338 54.675 0.257 7.12 12 26.6 10.0
23 2 0 -7 27.925 55.85 0.262 6.79 6 141.6 135.6
24 0 0 9 28.695 57.391 0.268 6.38 2 168.8 60.4
25 2 2 0 29.304 58.607 0.274 6.09 6 265.1 426.3
26 2 0 8 30.788 61.577 0.286 5.45 6 100.8 55.2
27 3 1 -1 30.811 61.622 0.286 5.44 12 7.3 0.6
28 2 2 3 30.994 61.987 0.288 5.37 12 85.0 77.3
29 3 1 2 31.364 62.729 0.291 5.23 12 76.5 60.9
30 2 1 7 31.897 63.794 0.295 5.04 12 51.7 26.9
31 3 0 -6 32.084 64.167 0.297 4.98 6 3.1 0.0
32 3 0 6 32.084 64.167 0.297 4.98 6 2.2 0.0
33 1 1 9 32.61 65.22 0.301 4.81 12 53.2 27.1
34 1 0 10 33.497 66.994 0.309 4.54 6 21.5 2.1
35 3 1 -4 33.526 67.052 0.309 4.53 12 78.7 55.9
36 2 1 -8 34.566 69.133 0.317 4.25 12 99.8 84.5
37 4 0 1 34.588 69.175 0.317 4.25 6 108.6 49.9
38 3 1 5 35.102 70.205 0.321 4.12 12 77.7 49.6
39 4 0 -2 35.109 70.219 0.322 4.12 6 135.3 75.1
40 2 2 6 35.79 71.581 0.327 3.96 12 162.9 209.8
41 1 0 -11 37.13 74.259 0.337 3.7 6 1.4 0.0
42 2 0 -10 37.137 74.273 0.337 3.69 6 252.1 234.1
43 4 0 4 37.164 74.329 0.338 3.69 6 137.8 69.8
44 3 2 1 38.183 76.365 0.346 3.51 12 57.6 23.2
45 4 0 -5 38.678 77.356 0.349 3.44 6 101.8 35.5
46 3 2 -2 38.685 77.37 0.349 3.44 12 75.7 39.2
47 3 1 -7 39.172 78.344 0.353 3.36 12 60.2 24.3
48 0 0 12 39.807 79.614 0.358 3.28 2 31.6 1.1
49 3 0 -9 39.827 79.655 0.358 3.28 6 116.1 44.0
50 3 0 9 39.827 79.655 0.358 3.28 6 15.9 0.8
51 4 1 0 40.351 80.702 0.362 3.21 12 38.9 9.7
52 2 0 11 40.643 81.286 0.364 3.18 6 124.2 48.9
53 2 1 10 40.65 81.299 0.364 3.18 12 14.1 1.3
54 3 2 4 40.676 81.353 0.364 3.17 12 54.9 19.1
55 3 1 8 41.65 83.301 0.372 3.07 12 31.8 6.2
56 4 1 -3 41.832 83.665 0.373 3.05 12 85.0 44.0
57 4 1 3 41.832 83.665 0.373 3.05 12 103.1 64.8
58 3 2 -5 42.156 84.312 0.375 3.02 12 28.4 4.9
59 4 0 7 42.641 85.281 0.379 2.98 6 101.8 30.8
60 1 1 12 43.266 86.531 0.383 2.93 12 15.4 1.4
61 2 2 9 43.286 86.571 0.383 2.93 12 72.2 30.5
62 2 1 -11 44.091 88.182 0.389 2.88 12 3.7 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 8.686 17.373 5.92258 317.9 22.0 22.3 5.6
2 0 0 3 9.21 18.42 5.5886 436.2 30.2 30.6 5.6
3 1 0 2 10.198 20.396 5.05196 1112.5 77.1 77.9 5.6
4 1 1 0 14.165 28.33 3.65505 123.6 8.6 8.6 5.6
5 1 0 4 14.829 29.658 3.49488 82.8 5.7 5.8 5.6
6 2 0 1 16.712 33.425 3.11042 1087.5 75.4 75.4 5.7
7 1 1 3 17.002 34.005 3.05892 1442.9 100.0 100.0 5.7
8 2 0 2 17.581 35.162 2.96129 176.1 12.2 12.2 5.7
9 0 0 6 18.669 37.338 2.7943 266.5 18.5 18.4 5.7
10 2 0 4 20.739 41.477 2.52598 263.5 18.3 18.1 5.7
11 2 0 5 22.867 45.734 2.30178 44.5 3.1 3.0 5.7
12 1 0 7 23.534 47.067 2.24015 402.0 27.9 27.5 5.7
13 3 0 3 26.941 53.882 1.97419 442.9 30.7 30.0 5.8
14 2 0 7 27.925 55.85 1.90997 135.6 9.4 9.2 5.8
15 0 0 9 28.695 57.391 1.86287 60.4 4.2 4.1 5.8
16 2 2 0 29.304 58.607 1.82753 426.3 29.5 28.7 5.8
17 2 0 8 30.788 61.577 1.74744 55.8 3.9 3.7 5.8
18 2 2 3 30.994 61.987 1.73701 77.3 5.4 5.2 5.8
19 3 1 2 31.364 62.729 1.71854 60.9 4.2 4.1 5.9
20 2 1 7 31.897 63.794 1.69278 26.9 1.9 1.8 5.9
21 1 1 9 32.61 65.22 1.65973 27.1 1.9 1.8 5.9
22 3 1 4 33.526 67.052 1.61947 58.0 4.0 3.9 5.9
23 2 1 8 34.566 69.133 1.57653 134.4 9.3 8.9 5.9
24 4 0 2 35.109 70.219 1.55521 124.7 8.6 8.2 5.9
25 2 2 6 35.79 71.581 1.52946 209.8 14.5 13.8 5.9
26 2 0 10 37.137 74.273 1.48159 303.9 21.1 19.9 6.0
27 3 2 1 38.183 76.365 1.44695 23.2 1.6 1.5 6.0
28 3 2 2 38.685 77.37 1.43105 74.7 5.2 4.9 6.0
29 3 1 7 39.172 78.344 1.41608 24.3 1.7 1.6 6.0
30 3 0 9 39.827 79.655 1.39656 45.9 3.2 3.0 6.0
31 2 0 11 40.643 81.286 1.37326 50.1 3.5 3.2 6.1
32 3 2 4 40.676 81.353 1.37232 19.1 1.3 1.2 6.1
33 4 1 3 41.832 83.665 1.34111 108.7 7.5 7.0 6.1
34 4 0 7 42.641 85.281 1.32044 30.8 2.1 2.0 6.1
35 2 2 9 43.286 86.571 1.30457 31.9 2.2 2.0 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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