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
5, syn, g-alunite
NaFe(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 = 7.3152 alpha = 90.0
b = 7.3152 beta = 90.0
c = 16.5868 gamma = 120.0
Unit cell volume (cub. angs.) = 768.69
Molar volume ( cub.cm/mol.) = 154.34
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 3.0 Na = 1.00
2 0.1667 0.8333 0.8333 1.09 Fe = 1.00
3 0.0 0.0 0.3123 0.91 S = 1.00
4 0.0 0.0 0.402 0.8 O = 1.00
5 0.222 0.778 0.9495 0.85 O = 1.00
6 0.1252 0.8748 0.1302 0.33 OH = 1.00
7 0.1583 0.8417 0.1697 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 0.3123
4 4 0.0 0.0 0.402
5 5 0.222 0.778 0.9495
6 6 0.1252 0.8748 0.1302
7 7 0.1583 0.8417 0.1697
8 2 0.1667 0.3333 0.8333
9 2 0.6667 0.8333 0.8333
10 5 0.222 0.444 0.9495
11 5 0.556 0.778 0.9495
12 6 0.1252 0.2504 0.1302
13 6 0.7496 0.8748 0.1302
14 7 0.1583 0.3166 0.1697
15 7 0.6834 0.8417 0.1697
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 0.6456
21 3 0.3333 0.6667 0.979
22 4 0.6667 0.3333 0.7353
23 4 0.3333 0.6667 0.0687
24 5 0.8887 0.7773 0.2828
25 5 0.8893 0.4447 0.6162
26 6 0.7919 0.5837 0.4635
27 6 0.0829 0.5415 0.7968
28 7 0.825 0.6499 0.503
29 7 0.0167 0.5084 0.8364
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 0.2227 0.1113 0.2828
35 5 0.5553 0.4447 0.6162
36 5 0.8887 0.1113 0.2828
37 5 0.5553 0.1107 0.6162
38 6 0.4163 0.2081 0.4635
39 6 0.4585 0.5415 0.7968
40 6 0.7919 0.2081 0.4635
41 6 0.4585 0.9171 0.7968
42 7 0.3501 0.175 0.503
43 7 0.4916 0.5084 0.8364
44 7 0.825 0.175 0.503
45 7 0.4916 0.9832 0.8364
46 3 0.0 0.0 0.6877
47 4 0.0 0.0 0.598
48 5 0.778 0.222 0.0505
49 6 0.8748 0.1252 0.8698
50 7 0.8417 0.1583 0.8303
51 5 0.778 0.556 0.0505
52 5 0.444 0.222 0.0505
53 6 0.8748 0.7496 0.8698
54 6 0.2504 0.1252 0.8698
55 7 0.8417 0.6834 0.8303
56 7 0.3166 0.1583 0.8303
57 3 0.3333 0.6667 0.3544
58 3 0.6667 0.3333 0.021
59 4 0.3333 0.6667 0.2647
60 4 0.6667 0.3333 0.9313
61 5 0.1113 0.2227 0.7172
62 5 0.1107 0.5553 0.3838
63 6 0.2081 0.4163 0.5365
64 6 0.9171 0.4585 0.2032
65 7 0.175 0.3501 0.497
66 7 0.9833 0.4916 0.1636
67 5 0.7773 0.8887 0.7172
68 5 0.4447 0.5553 0.3838
69 5 0.1113 0.8887 0.7172
70 5 0.4447 0.8893 0.3838
71 6 0.5837 0.7919 0.5365
72 6 0.5415 0.4585 0.2032
73 6 0.2081 0.7919 0.5365
74 6 0.5415 0.0829 0.2032
75 7 0.6499 0.825 0.497
76 7 0.5084 0.4916 0.1636
77 7 0.175 0.825 0.497
78 7 0.5084 0.0168 0.1636
X-ray density (g/cm cub.) = 3.18
MU (1/cm) = 147.276 Mass attenuation coefficient (cm**2/g) = 46.324
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na 2.856 6
2.6793 6
2.6793 6
2.6793 6
2.6793 6
2.6793 6
2.6793 6
2 Fe 2.64 6
2.0505 5
1.9981 6
1.998 6
1.9981 6
1.9981 6
2.0503 5
3 S 2.028 4
1.4878 4
1.4929 5
1.4929 5
1.493 5
4 O 3.312 7
2.4284 5
2.8276 6
2.4284 5
2.4284 5
2.8276 6
2.8277 6
3.251 4
5 O 3.312 10
3.2382 6
2.4434 5
2.4434 5
2.4283 4
2.9463 6
2.9462 6
3.2739 5
3.2739 5
2.7773 6
2.7773 6
6 OH 3.36 10
3.2382 5
2.7475 6
2.7475 6
2.8277 4
2.9461 5
2.9461 5
2.7772 5
2.7772 5
2.9016 6
2.9018 6
7 H 1.68 1
0.7782 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 8.693 17.386 0.084 84.62 6 57.3 282.6
2 0 0 3 9.31 18.62 0.09 73.49 2 135.2 454.8
3 1 0 -2 10.234 20.468 0.099 60.45 6 134.0 1101.6
4 1 1 0 14.155 28.31 0.137 30.61 6 55.5 95.9
5 1 0 4 14.94 29.88 0.144 27.28 6 66.4 122.3
6 2 0 -1 16.707 33.414 0.161 21.44 6 240.0 1253.5
7 1 1 3 17.051 34.101 0.164 20.51 12 177.7 1315.7
8 2 0 2 17.594 35.188 0.169 19.15 6 91.1 161.2
9 1 0 -5 17.72 35.439 0.17 18.86 6 44.6 38.1
10 0 0 6 18.878 37.756 0.181 16.41 2 218.2 264.3
11 2 0 -4 20.814 41.628 0.199 13.21 6 136.9 251.4
12 2 1 1 22.174 44.348 0.211 11.46 12 18.6 8.1
13 2 1 -2 22.88 45.761 0.217 10.67 12 29.0 18.3
14 2 0 5 22.981 45.963 0.218 10.57 6 56.4 34.2
15 1 0 7 23.767 47.535 0.225 9.79 6 201.8 404.8
16 1 1 6 23.927 47.854 0.227 9.65 12 22.3 9.7
17 3 0 0 25.06 50.12 0.237 8.68 6 33.6 9.9
18 2 1 4 25.554 51.107 0.241 8.31 12 12.2 2.5
19 3 0 -3 26.963 53.925 0.253 7.35 6 237.7 421.7
20 3 0 3 26.963 53.925 0.253 7.35 6 38.1 10.8
21 1 0 -8 26.996 53.991 0.254 7.33 6 52.7 20.7
22 2 1 -5 27.432 54.864 0.258 7.07 12 34.4 17.0
23 2 0 -7 28.126 56.252 0.264 6.68 6 157.9 168.9
24 0 0 9 29.034 58.069 0.271 6.21 2 169.5 60.4
25 2 2 0 29.281 58.562 0.273 6.1 6 274.4 466.1
26 3 1 -1 30.791 61.583 0.286 5.45 12 7.1 0.6
27 2 2 3 31.008 62.016 0.288 5.36 12 94.9 98.2
28 2 0 8 31.038 62.076 0.288 5.35 6 112.0 68.2
29 3 1 2 31.357 62.713 0.291 5.23 12 85.1 77.0
30 2 1 7 32.078 64.155 0.297 4.98 12 57.4 33.3
31 3 0 -6 32.209 64.418 0.298 4.94 6 11.6 0.7
32 3 0 6 32.209 64.418 0.298 4.94 6 11.0 0.6
33 1 1 9 32.92 65.839 0.304 4.71 12 59.5 33.9
34 3 1 -4 33.565 67.129 0.309 4.52 12 83.7 64.3
35 1 0 10 33.879 67.757 0.312 4.43 6 20.5 1.9
36 4 0 1 34.564 69.128 0.317 4.25 6 132.7 76.0
37 2 1 -8 34.796 69.593 0.319 4.19 12 110.7 104.3
38 4 0 -2 35.097 70.194 0.321 4.12 6 148.4 92.2
39 3 1 5 35.174 70.348 0.322 4.1 12 79.6 52.8
40 2 2 6 35.904 71.808 0.328 3.94 12 164.8 217.4
41 4 0 4 37.196 74.393 0.338 3.68 6 144.9 78.5
42 2 0 -10 37.497 74.994 0.34 3.63 6 255.1 239.8
43 1 0 -11 37.572 75.144 0.341 3.62 6 6.6 0.2
44 3 2 1 38.155 76.309 0.345 3.52 12 53.3 20.3
45 3 2 -2 38.668 77.336 0.349 3.44 12 83.9 49.2
46 4 0 -5 38.742 77.485 0.35 3.43 6 111.1 43.0
47 3 1 -7 39.327 78.655 0.354 3.34 12 59.2 23.8
48 3 0 -9 40.104 80.207 0.36 3.24 6 122.8 49.6
49 3 0 9 40.104 80.207 0.36 3.24 6 13.8 0.6
50 4 1 0 40.317 80.633 0.362 3.22 12 34.5 7.8
51 0 0 12 40.324 80.648 0.362 3.21 2 42.7 2.0
52 3 2 4 40.703 81.406 0.365 3.17 12 61.6 24.4
53 2 1 10 40.996 81.992 0.367 3.14 12 26.1 4.3
54 2 0 11 41.069 82.138 0.367 3.13 6 145.3 67.1
55 4 1 -3 41.83 83.661 0.373 3.05 12 82.3 42.0
56 4 1 3 41.83 83.661 0.373 3.05 12 106.7 70.6
57 3 1 8 41.857 83.715 0.373 3.05 12 40.9 10.4
58 3 2 -5 42.214 84.428 0.376 3.02 12 27.3 4.6
59 4 0 7 42.789 85.577 0.38 2.97 6 111.7 37.6
60 2 2 9 43.553 87.107 0.385 2.91 12 89.0 46.9
61 1 1 12 43.771 87.542 0.387 2.9 12 12.4 0.9
62 2 1 -11 44.508 89.016 0.392 2.85 12 8.3 0.4
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 8.693 17.386 5.91821 282.6 21.5 21.8 5.6
2 0 0 3 9.31 18.62 5.52893 454.8 34.6 35.0 5.6
3 1 0 2 10.234 20.468 5.03441 1101.6 83.7 84.6 5.6
4 1 1 0 14.155 28.31 3.65763 95.9 7.3 7.3 5.6
5 1 0 4 14.94 29.88 3.46954 122.3 9.3 9.3 5.6
6 2 0 1 16.707 33.414 3.11137 1253.5 95.3 95.3 5.7
7 1 1 3 17.051 34.101 3.05052 1315.7 100.0 100.0 5.7
8 2 0 2 17.594 35.188 2.9591 161.2 12.3 12.2 5.7
9 1 0 5 17.72 35.439 2.93883 38.1 2.9 2.9 5.7
10 0 0 6 18.878 37.756 2.76447 264.3 20.1 20.0 5.7
11 2 0 4 20.814 41.628 2.5172 251.4 19.1 19.0 5.7
12 2 1 2 22.88 45.761 2.30051 18.3 1.4 1.4 5.7
13 2 0 5 22.981 45.963 2.29094 34.2 2.6 2.6 5.7
14 1 0 7 23.767 47.535 2.21938 404.8 30.8 30.3 5.7
15 3 0 3 26.963 53.925 1.97274 432.6 32.9 32.2 5.8
16 1 0 8 26.996 53.991 1.9705 20.7 1.6 1.5 5.8
17 2 1 5 27.432 54.864 1.94154 17.0 1.3 1.3 5.8
18 2 0 7 28.126 56.252 1.8974 168.9 12.8 12.5 5.8
19 0 0 9 29.034 58.069 1.84298 60.4 4.6 4.5 5.8
20 2 2 0 29.281 58.562 1.82881 466.1 35.4 34.4 5.8
21 2 2 3 31.008 62.016 1.73629 98.2 7.5 7.2 5.8
22 2 0 8 31.038 62.076 1.73477 68.2 5.2 5.0 5.8
23 3 1 2 31.357 62.713 1.71891 77.0 5.9 5.7 5.8
24 2 1 7 32.078 64.155 1.68427 33.3 2.5 2.4 5.9
25 1 1 9 32.92 65.839 1.64585 33.9 2.6 2.5 5.9
26 3 1 4 33.565 67.129 1.61782 64.3 4.9 4.7 5.9
27 4 0 1 34.564 69.128 1.57663 76.0 5.8 5.5 5.9
28 2 1 8 34.796 69.593 1.56741 104.3 7.9 7.6 5.9
29 4 0 2 35.097 70.194 1.55568 92.2 7.0 6.7 5.9
30 3 1 5 35.174 70.348 1.55272 52.8 4.0 3.8 5.9
31 2 2 6 35.904 71.808 1.52526 217.4 16.5 15.7 5.9
32 4 0 4 37.196 74.393 1.47955 78.5 6.0 5.6 6.0
33 2 0 10 37.497 74.994 1.46941 239.8 18.2 17.2 6.0
34 3 2 1 38.155 76.309 1.44785 20.3 1.5 1.5 6.0
35 3 2 2 38.668 77.336 1.43158 49.2 3.7 3.5 6.0
36 4 0 5 38.742 77.485 1.42926 43.0 3.3 3.1 6.0
37 3 1 7 39.327 78.655 1.41138 23.8 1.8 1.7 6.0
38 3 0 9 40.104 80.207 1.38854 50.2 3.8 3.6 6.0
39 3 2 4 40.703 81.406 1.37159 24.4 1.9 1.7 6.1
40 2 0 11 41.069 82.138 1.3615 67.1 5.1 4.7 6.1
41 4 1 3 41.83 83.661 1.34116 123.0 9.3 8.7 6.1
42 4 0 7 42.789 85.577 1.31675 37.6 2.9 2.6 6.1
43 2 2 9 43.553 87.107 1.29814 46.9 3.6 3.3 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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