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
9, t-alunite, at 8.779 GPa, g-alunite
NaFe(3)[SO(4)](2)(OH)(6)
Hexagonal R 3(-)m Z = 3
R3(-)m
2 .12 .16
Ref.Str.:
Nestola F., Mills S.J., Periotto B., Scandolo L. (2013)
* Mineral. Mag., 77, 3007-3017
L: $Na1 Fe3 S2 O14 H6$
R: Locality - Londonderry Li deposit, Nepean,
Western Australia, Australia. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.1594 alpha = 90.0
b = 7.1594 beta = 90.0
c = 15.6003 gamma = 120.0
Unit cell volume (cub. angs.) = 692.5
Molar volume ( cub.cm/mol.) = 139.04
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 Na = 1.00
2 0.8333 0.1667 0.1667 0.0 Fe = 1.00
3 0.6667 0.3333 0.0136 0.0 S = 1.00
4 0.6667 0.3333 0.9202 0.0 O = 1.00
5 0.7798 0.2202 0.0436 0.0 O = 1.00
6 0.1276 0.2552 0.1308 0.0 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 0.8333 0.1667 0.1667
3 3 0.6667 0.3333 0.0136
4 4 0.6667 0.3333 0.9202
5 5 0.7798 0.2202 0.0436
6 6 0.1276 0.2552 0.1308
7 2 0.8333 0.6666 0.1667
8 2 0.3334 0.1667 0.1667
9 5 0.7798 0.5596 0.0436
10 5 0.4404 0.2202 0.0436
11 6 0.7448 0.8724 0.1308
12 6 0.1276 0.8724 0.1308
13 1 0.6667 0.3333 0.3333
14 1 0.3333 0.6667 0.6667
15 2 0.5 0.0 0.5
16 2 0.6667 0.8333 0.8333
17 3 0.3333 0.6667 0.3469
18 3 0.0 0.0 0.6803
19 4 0.3333 0.6667 0.2535
20 4 0.0 0.0 0.5869
21 5 0.4465 0.8929 0.3769
22 5 0.7737 0.8869 0.7103
23 6 0.4115 0.2057 0.4641
24 6 0.4609 0.5391 0.7975
25 2 0.0 0.5 0.5
26 2 0.1666 0.8333 0.8333
27 2 0.5 0.5 0.5
28 2 0.1666 0.3333 0.8333
29 5 0.1071 0.5535 0.3769
30 5 0.1131 0.8869 0.7103
31 5 0.4465 0.5535 0.3769
32 5 0.1131 0.2262 0.7103
33 6 0.7943 0.2057 0.4641
34 6 0.4609 0.9219 0.7975
35 6 0.7943 0.5885 0.4641
36 6 0.0781 0.5391 0.7975
37 3 0.3333 0.6667 0.9864
38 4 0.3333 0.6667 0.0798
39 5 0.2202 0.7798 0.9564
40 6 0.8724 0.7448 0.8692
41 5 0.2202 0.4404 0.9564
42 5 0.5596 0.7798 0.9564
43 6 0.2552 0.1276 0.8692
44 6 0.8724 0.1276 0.8692
45 3 0.6667 0.3333 0.6531
46 3 0.0 0.0 0.3197
47 4 0.6667 0.3333 0.7465
48 4 0.0 0.0 0.4131
49 5 0.5535 0.1071 0.6231
50 5 0.2263 0.1131 0.2897
51 6 0.5885 0.7943 0.5359
52 6 0.5391 0.4609 0.2025
53 5 0.8929 0.4465 0.6231
54 5 0.8869 0.1131 0.2897
55 5 0.5535 0.4465 0.6231
56 5 0.8869 0.7738 0.2897
57 6 0.2057 0.7943 0.5359
58 6 0.5391 0.0781 0.2025
59 6 0.2057 0.4115 0.5359
60 6 0.9219 0.4609 0.2025
X-ray density (g/cm cub.) = 3.49
MU (1/cm) = 163.461 Mass attenuation coefficient (cm**2/g) = 46.897
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na 2.856 12
2.814 5
2.5821 6
2.8141 5
2.8141 5
2.5821 6
2.5822 6
2.814 5
2.5821 6
2.8141 5
2.8141 5
2.5821 6
2.5822 6
2 Fe 2.64 6
2.0314 5
1.954 6
1.9541 6
2.0315 5
1.9539 6
1.954 6
3 S 2.028 4
1.4571 4
1.4789 5
1.4789 5
1.4789 5
4 O 3.312 10
2.382 5
2.382 5
2.382 5
3.1898 6
3.1898 6
3.1897 6
2.6724 6
2.6724 6
2.6723 6
2.7102 4
5 O 3.312 10
2.382 4
2.7367 6
2.4298 5
2.4298 5
2.7368 6
3.0507 5
3.0507 5
2.9531 6
2.8982 6
2.8983 6
6 OH 3.36 11
2.7367 5
2.7368 5
2.7407 6
2.7407 6
3.1897 4
2.6724 4
2.9531 5
2.8983 5
2.7859 6
2.8982 5
2.7859 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 8.931 17.861 0.087 80.06 6 49.5 245.3
2 0 0 3 9.905 19.809 0.096 64.68 2 112.1 338.9
3 1 0 -2 10.62 21.239 0.103 55.99 6 117.8 971.3
4 1 1 0 14.47 28.94 0.14 29.21 6 56.4 116.3
5 1 0 4 15.72 31.441 0.151 24.45 6 78.5 188.7
6 2 0 -1 17.108 34.215 0.164 20.36 6 253.5 1636.5
7 1 1 3 17.659 35.318 0.17 19.0 12 173.8 1435.4
8 2 0 2 18.088 36.176 0.174 18.02 6 105.6 251.3
9 1 0 -5 18.719 37.439 0.179 16.71 6 36.8 28.3
10 0 0 6 20.122 40.244 0.192 14.24 2 248.0 365.4
11 2 0 -4 21.628 43.255 0.206 12.12 6 138.6 291.3
12 2 1 1 22.704 45.407 0.216 10.86 12 24.9 16.8
13 2 1 -2 23.487 46.973 0.223 10.06 12 38.0 36.3
14 2 0 5 24.0 48.0 0.227 9.58 6 63.4 48.1
15 1 1 6 25.162 50.325 0.238 8.6 12 12.4 3.3
16 1 0 7 25.245 50.49 0.238 8.54 6 199.9 426.8
17 3 0 0 25.645 51.289 0.242 8.24 6 27.8 8.0
18 2 1 4 26.442 52.883 0.249 7.68 12 11.2 2.4
19 3 0 -3 27.757 55.513 0.26 6.88 6 230.3 456.5
20 3 0 3 27.757 55.513 0.26 6.88 6 42.6 15.6
21 2 1 -5 28.513 57.026 0.267 6.47 12 53.8 46.9
22 1 0 -8 28.74 57.481 0.269 6.36 6 81.8 53.2
23 2 0 -7 29.623 59.247 0.276 5.94 6 188.0 262.6
24 2 2 0 29.983 59.966 0.279 5.78 6 295.6 632.0
25 0 0 9 31.066 62.132 0.288 5.34 2 124.0 34.3
26 3 1 -1 31.554 63.107 0.293 5.16 12 10.0 1.3
27 2 2 3 31.905 63.81 0.295 5.04 12 97.6 120.1
28 3 1 2 32.184 64.368 0.298 4.94 12 81.9 83.0
29 2 0 8 32.812 65.624 0.303 4.74 6 116.5 80.5
30 3 0 -6 33.563 67.127 0.309 4.52 6 3.5 0.1
31 3 0 6 33.563 67.127 0.309 4.52 6 18.0 1.8
32 2 1 7 33.633 67.265 0.31 4.5 12 69.2 53.9
33 3 1 -4 34.643 69.286 0.318 4.23 12 93.5 92.5
34 1 1 9 34.983 69.967 0.32 4.15 12 97.5 98.7
35 4 0 1 35.443 70.886 0.324 4.04 6 145.8 107.4
36 4 0 -2 36.039 72.078 0.329 3.91 6 168.7 139.2
37 1 0 10 36.244 72.489 0.33 3.87 6 9.3 0.4
38 3 1 5 36.435 72.871 0.332 3.83 12 80.8 62.5
39 2 1 -8 36.635 73.271 0.334 3.79 12 111.5 117.8
40 2 2 6 37.351 74.703 0.339 3.66 12 187.3 320.8
41 4 0 4 38.386 76.772 0.347 3.48 6 163.3 116.2
42 3 2 1 39.156 78.312 0.353 3.37 12 55.7 26.2
43 3 2 -2 39.732 79.464 0.357 3.29 12 84.4 58.6
44 2 0 -10 39.931 79.862 0.359 3.26 6 239.7 234.6
45 4 0 -5 40.116 80.232 0.36 3.24 6 108.7 47.9
46 1 0 -11 40.315 80.629 0.362 3.22 6 21.0 1.8
47 3 1 -7 41.071 82.141 0.367 3.13 12 58.8 27.1
48 4 1 0 41.383 82.767 0.37 3.1 12 41.9 13.6
49 3 2 4 42.016 84.033 0.374 3.04 12 70.3 37.5
50 3 0 -9 42.337 84.674 0.376 3.01 6 174.5 114.6
51 3 0 9 42.337 84.674 0.376 3.01 6 30.7 3.5
52 4 1 -3 43.087 86.174 0.382 2.95 12 93.3 64.2
53 4 1 3 43.087 86.174 0.382 2.95 12 124.8 114.9
54 0 0 12 43.475 86.949 0.385 2.92 2 81.2 8.0
55 2 1 10 43.534 87.068 0.385 2.92 12 47.9 16.8
56 3 2 -5 43.717 87.433 0.386 2.9 12 22.3 3.6
57 3 1 8 43.908 87.816 0.388 2.89 12 49.1 17.4
58 2 0 11 43.913 87.825 0.388 2.89 6 147.9 79.1
59 4 0 7 44.66 89.321 0.393 2.85 6 126.0 56.5
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 8.931 17.861 5.76183 245.3 15.0 15.2 5.6
2 0 0 3 9.905 19.809 5.2001 338.9 20.7 20.9 5.6
3 1 0 2 10.62 21.239 4.85365 971.3 59.4 60.0 5.6
4 1 1 0 14.47 28.94 3.5797 116.3 7.1 7.1 5.6
5 1 0 4 15.72 31.441 3.30128 188.7 11.5 11.6 5.6
6 2 0 1 17.108 34.215 3.04065 1636.5 100.0 100.0 5.7
7 1 1 3 17.659 35.318 2.9486 1435.4 87.7 87.6 5.7
8 2 0 2 18.088 36.176 2.88091 251.3 15.4 15.3 5.7
9 1 0 5 18.719 37.439 2.78707 28.3 1.7 1.7 5.7
10 0 0 6 20.122 40.244 2.60005 365.4 22.3 22.2 5.7
11 2 0 4 21.628 43.255 2.42682 291.3 17.8 17.6 5.7
12 2 1 1 22.704 45.407 2.31746 16.8 1.0 1.0 5.7
13 2 1 2 23.487 46.973 2.24436 36.3 2.2 2.2 5.7
14 2 0 5 24.0 48.0 2.19913 48.1 2.9 2.9 5.7
15 1 0 7 25.245 50.49 2.09725 426.8 26.1 25.6 5.8
16 3 0 3 27.757 55.513 1.92061 472.1 28.8 28.2 5.8
17 2 1 5 28.513 57.026 1.87379 46.9 2.9 2.8 5.8
18 1 0 8 28.74 57.481 1.8602 53.2 3.3 3.2 5.8
19 2 0 7 29.623 59.247 1.80956 262.6 16.0 15.6 5.8
20 2 2 0 29.983 59.966 1.78985 632.0 38.6 37.5 5.8
21 0 0 9 31.066 62.132 1.73337 34.3 2.1 2.0 5.8
22 2 2 3 31.905 63.81 1.69241 120.1 7.3 7.1 5.9
23 3 1 2 32.184 64.368 1.67931 83.0 5.1 4.9 5.9
24 2 0 8 32.812 65.624 1.65064 80.5 4.9 4.7 5.9
25 2 1 7 33.633 67.265 1.61494 53.9 3.3 3.2 5.9
26 3 1 4 34.643 69.286 1.57347 92.5 5.7 5.4 5.9
27 1 1 9 34.983 69.967 1.56009 98.7 6.0 5.8 5.9
28 4 0 1 35.443 70.886 1.54246 107.4 6.6 6.3 5.9
29 4 0 2 36.039 72.078 1.52033 139.2 8.5 8.1 5.9
30 3 1 5 36.435 72.871 1.50604 62.5 3.8 3.6 6.0
31 2 1 8 36.635 73.271 1.49896 117.8 7.2 6.8 6.0
32 2 2 6 37.351 74.703 1.4743 320.8 19.6 18.5 6.0
33 4 0 4 38.386 76.772 1.44046 116.2 7.1 6.7 6.0
34 3 2 1 39.156 78.312 1.41655 26.2 1.6 1.5 6.0
35 3 2 2 39.732 79.464 1.39935 58.6 3.6 3.4 6.0
36 2 0 10 39.931 79.862 1.39354 234.6 14.3 13.4 6.0
37 4 0 5 40.116 80.232 1.38818 47.9 2.9 2.7 6.0
38 3 1 7 41.071 82.141 1.36145 27.1 1.7 1.5 6.1
39 3 2 4 42.016 84.033 1.33632 37.5 2.3 2.1 6.1
40 3 0 9 42.337 84.674 1.3281 118.1 7.2 6.7 6.1
41 4 1 3 43.087 86.174 1.3094 179.1 10.9 10.1 6.1
42 2 1 10 43.534 87.068 1.29861 16.8 1.0 0.9 6.1
43 2 0 11 43.913 87.825 1.28967 96.5 5.9 5.4 6.2
44 4 0 7 44.66 89.321 1.27253 56.5 3.5 3.2 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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