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
3, 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 = 7.3198 alpha = 90.0
b = 7.3198 beta = 90.0
c = 16.6474 gamma = 120.0
Unit cell volume (cub. angs.) = 772.47
Molar volume ( cub.cm/mol.) = 155.09
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 = 0.87, K = 0.13
2 0.1667 0.8333 0.8333 1.43 Fe = 1.00
3 0.0 0.0 0.3117 1.16 S = 1.00
4 0.0 0.0 0.4012 1.0 O = 1.00
5 0.2222 0.7778 0.949 1.3 O = 1.00
6 0.1252 0.8748 0.1304 0.64 OH = 1.00
7 0.1671 0.8329 0.164 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 0.3117
4 4 0.0 0.0 0.4012
5 5 0.2222 0.7778 0.949
6 6 0.1252 0.8748 0.1304
7 7 0.1671 0.8329 0.164
8 2 0.1667 0.3333 0.8333
9 2 0.6667 0.8333 0.8333
10 5 0.2222 0.4444 0.949
11 5 0.5556 0.7778 0.949
12 6 0.1252 0.2504 0.1304
13 6 0.7496 0.8748 0.1304
14 7 0.1671 0.3342 0.164
15 7 0.6658 0.8329 0.164
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 0.645
21 3 0.3333 0.6667 0.9784
22 4 0.6667 0.3333 0.7345
23 4 0.3333 0.6667 0.0679
24 5 0.8889 0.7777 0.2823
25 5 0.8889 0.4445 0.6157
26 6 0.7919 0.5837 0.4637
27 6 0.0829 0.5415 0.7971
28 7 0.8338 0.6675 0.4973
29 7 0.9991 0.4996 0.8307
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 0.2223 0.1111 0.2823
35 5 0.5555 0.4445 0.6157
36 5 0.8889 0.1111 0.2823
37 5 0.5555 0.1111 0.6157
38 6 0.4163 0.2081 0.4637
39 6 0.4585 0.5415 0.7971
40 6 0.7919 0.2081 0.4637
41 6 0.4585 0.9171 0.7971
42 7 0.3325 0.1662 0.4973
43 7 0.5004 0.4996 0.8307
44 7 0.8338 0.1662 0.4973
45 7 0.5004 0.0008 0.8307
46 3 0.0 0.0 0.6883
47 4 0.0 0.0 0.5988
48 5 0.7778 0.2222 0.051
49 6 0.8748 0.1252 0.8696
50 7 0.8329 0.1671 0.836
51 5 0.7778 0.5556 0.051
52 5 0.4444 0.2222 0.051
53 6 0.8748 0.7496 0.8696
54 6 0.2504 0.1252 0.8696
55 7 0.8329 0.6658 0.836
56 7 0.3342 0.1671 0.836
57 3 0.3333 0.6667 0.355
58 3 0.6667 0.3333 0.0216
59 4 0.3333 0.6667 0.2655
60 4 0.6667 0.3333 0.9321
61 5 0.1111 0.2223 0.7177
62 5 0.1111 0.5555 0.3843
63 6 0.2081 0.4163 0.5363
64 6 0.9171 0.4585 0.2029
65 7 0.1662 0.3325 0.5027
66 7 0.0009 0.5004 0.1693
67 5 0.7777 0.8889 0.7177
68 5 0.4445 0.5555 0.3843
69 5 0.1111 0.8889 0.7177
70 5 0.4445 0.8889 0.3843
71 6 0.5837 0.7919 0.5363
72 6 0.5415 0.4585 0.2029
73 6 0.2081 0.7919 0.5363
74 6 0.5415 0.0829 0.2029
75 7 0.6675 0.8338 0.5027
76 7 0.4996 0.5004 0.1693
77 7 0.1662 0.8338 0.5027
78 7 0.4996 0.9992 0.1693
X-ray density (g/cm cub.) = 3.18
MU (1/cm) = 152.706 Mass attenuation coefficient (cm**2/g) = 48.063
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na ,K 3.276 12
2.9423 5
2.6892 6
2.9422 5
2.9422 5
2.6892 6
2.6892 6
2.9423 5
2.6893 6
2.9422 5
2.9422 5
2.6892 6
2.6892 6
2 Fe 2.64 6
2.0503 5
1.9988 6
1.9987 6
1.9988 6
1.9988 6
2.0501 5
3 S 2.028 4
1.4899 4
1.4914 5
1.4914 5
1.4915 5
4 O 3.312 7
2.4292 5
2.8367 6
2.4292 5
2.4293 5
2.8367 6
2.8368 6
3.2895 4
5 O 3.312 10
3.2606 6
2.4405 5
2.4405 5
2.4291 4
2.9439 6
2.9438 6
3.2893 5
3.2893 5
2.7805 6
2.7805 6
6 OH 3.36 10
3.2606 5
2.7493 6
2.7493 6
2.8368 4
2.9437 5
2.9437 5
2.7805 5
2.7805 5
2.9019 6
2.9021 6
7 H 1.68 1
0.7714 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 8.684 17.368 0.084 84.8 6 59.6 303.3
2 0 0 3 9.276 18.552 0.09 74.05 2 133.3 440.9
3 1 0 -2 10.216 20.432 0.099 60.67 6 131.0 1046.4
4 1 1 0 14.146 28.292 0.137 30.65 6 58.1 104.0
5 1 0 4 14.898 29.796 0.144 27.44 6 62.2 106.6
6 2 0 -1 16.695 33.389 0.161 21.47 6 235.3 1195.1
7 1 1 3 17.023 34.047 0.164 20.58 12 179.3 1331.2
8 2 0 2 17.576 35.152 0.169 19.19 6 91.3 160.8
9 1 0 -5 17.665 35.33 0.17 18.98 6 43.1 35.4
10 0 0 6 18.807 37.614 0.18 16.54 2 217.1 261.4
11 2 0 -4 20.776 41.553 0.198 13.26 6 139.2 258.5
12 2 1 1 22.158 44.316 0.211 11.48 12 21.2 10.3
13 2 1 -2 22.86 45.719 0.217 10.7 12 28.8 17.8
14 2 0 5 22.931 45.863 0.218 10.62 6 52.2 29.1
15 1 0 7 23.685 47.37 0.225 9.87 6 201.2 401.9
16 1 1 6 23.863 47.725 0.226 9.7 12 20.6 8.3
17 3 0 0 25.043 50.086 0.237 8.7 6 30.3 8.0
18 2 1 4 25.516 51.032 0.241 8.33 12 11.2 2.1
19 1 0 -8 26.898 53.796 0.253 7.39 6 46.6 16.1
20 3 0 -3 26.933 53.867 0.253 7.37 6 235.7 411.6
21 3 0 3 26.933 53.867 0.253 7.37 6 40.4 12.1
22 2 1 -5 27.383 54.766 0.257 7.1 12 34.6 17.1
23 2 0 -7 28.048 56.096 0.263 6.72 6 151.8 155.7
24 0 0 9 28.919 57.837 0.27 6.27 2 167.4 58.9
25 2 2 0 29.261 58.522 0.273 6.11 6 270.1 448.0
26 3 1 -1 30.769 61.538 0.286 5.46 12 8.3 0.8
27 2 0 8 30.944 61.888 0.287 5.39 6 108.8 64.2
28 2 2 3 30.976 61.952 0.288 5.38 12 90.7 88.9
29 3 1 2 31.33 62.661 0.291 5.24 12 80.8 68.9
30 2 1 7 32.001 64.001 0.296 5.01 12 58.4 34.4
31 3 0 -6 32.146 64.293 0.297 4.96 6 10.9 0.6
32 3 0 6 32.146 64.293 0.297 4.96 6 8.1 0.3
33 1 1 9 32.807 65.615 0.303 4.74 12 57.3 31.3
34 3 1 -4 33.524 67.047 0.309 4.53 12 78.9 56.7
35 1 0 10 33.746 67.492 0.311 4.47 6 21.8 2.1
36 4 0 1 34.538 69.076 0.317 4.26 6 126.8 68.9
37 2 1 -8 34.703 69.406 0.318 4.22 12 105.1 93.7
38 4 0 -2 35.068 70.135 0.321 4.13 6 143.8 85.8
39 3 1 5 35.122 70.244 0.322 4.12 12 78.0 50.4
40 2 2 6 35.84 71.68 0.327 3.95 12 160.9 205.9
41 4 0 4 37.152 74.305 0.338 3.69 6 141.3 74.1
42 2 0 -10 37.366 74.731 0.339 3.65 6 251.2 231.7
43 1 0 -11 37.419 74.838 0.34 3.64 6 4.6 0.1
44 3 2 1 38.126 76.251 0.345 3.52 12 52.0 19.2
45 3 2 -2 38.635 77.271 0.349 3.44 12 78.3 42.5
46 4 0 -5 38.688 77.376 0.349 3.44 6 105.6 38.5
47 3 1 -7 39.248 78.496 0.354 3.35 12 59.8 24.1
48 3 0 -9 39.991 79.982 0.359 3.26 6 116.6 44.5
49 3 0 9 39.991 79.982 0.359 3.26 6 13.8 0.6
50 0 0 12 40.147 80.295 0.36 3.24 2 41.8 1.9
51 4 1 0 40.286 80.572 0.361 3.22 12 35.2 8.0
52 3 2 4 40.656 81.312 0.364 3.18 12 57.0 20.8
53 2 1 10 40.863 81.727 0.366 3.15 12 21.3 2.9
54 2 0 11 40.915 81.831 0.366 3.15 6 136.5 59.0
55 3 1 8 41.761 83.521 0.372 3.06 12 37.6 8.7
56 4 1 -3 41.789 83.579 0.373 3.06 12 81.0 40.3
57 4 1 3 41.789 83.579 0.373 3.06 12 103.8 66.3
58 3 2 -5 42.156 84.313 0.375 3.02 12 25.0 3.8
59 4 0 7 42.706 85.412 0.379 2.98 6 105.1 33.0
60 2 2 9 43.438 86.876 0.384 2.92 12 85.4 42.9
61 1 1 12 43.592 87.184 0.385 2.91 12 13.1 1.0
62 2 1 -11 44.351 88.703 0.391 2.86 12 5.5 0.2
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 8.684 17.368 5.92419 303.3 22.8 23.1 5.6
2 0 0 3 9.276 18.552 5.54913 440.9 33.1 33.5 5.6
3 1 0 2 10.216 20.432 5.04316 1046.4 78.6 79.5 5.6
4 1 1 0 14.146 28.292 3.65991 104.0 7.8 7.8 5.6
5 1 0 4 14.898 29.796 3.47906 106.6 8.0 8.0 5.6
6 2 0 1 16.695 33.389 3.11365 1195.1 89.8 89.8 5.7
7 1 1 3 17.023 34.047 3.05524 1331.2 100.0 100.0 5.7
8 2 0 2 17.576 35.152 2.96209 160.8 12.1 12.1 5.7
9 1 0 5 17.665 35.33 2.94764 35.4 2.7 2.7 5.7
10 0 0 6 18.807 37.614 2.77457 261.4 19.6 19.6 5.7
11 2 0 4 20.776 41.553 2.52158 258.5 19.4 19.3 5.7
12 2 1 2 22.86 45.719 2.30249 17.8 1.3 1.3 5.7
13 2 0 5 22.931 45.863 2.29568 29.1 2.2 2.2 5.7
14 1 0 7 23.685 47.37 2.22666 401.9 30.2 29.8 5.7
15 1 0 8 26.898 53.796 1.97712 16.1 1.2 1.2 5.8
16 3 0 3 26.933 53.867 1.97473 423.7 31.8 31.1 5.8
17 2 1 5 27.383 54.766 1.94476 17.1 1.3 1.3 5.8
18 2 0 7 28.048 56.096 1.90227 155.7 11.7 11.4 5.8
19 0 0 9 28.919 57.837 1.84971 58.9 4.4 4.3 5.8
20 2 2 0 29.261 58.522 1.82996 448.0 33.7 32.7 5.8
21 2 0 8 30.944 61.888 1.73953 64.2 4.8 4.7 5.8
22 2 2 3 30.976 61.952 1.7379 88.9 6.7 6.5 5.8
23 3 1 2 31.33 62.661 1.72021 68.9 5.2 5.0 5.8
24 2 1 7 32.001 64.001 1.68789 34.4 2.6 2.5 5.9
25 1 1 9 32.807 65.615 1.65085 31.3 2.4 2.3 5.9
26 3 1 4 33.524 67.047 1.61958 56.7 4.3 4.1 5.9
27 4 0 1 34.538 69.076 1.57766 68.9 5.2 4.9 5.9
28 2 1 8 34.703 69.406 1.5711 93.7 7.0 6.7 5.9
29 4 0 2 35.068 70.135 1.55682 85.8 6.4 6.2 5.9
30 3 1 5 35.122 70.244 1.55471 50.4 3.8 3.6 5.9
31 2 2 6 35.84 71.68 1.52762 205.9 15.5 14.7 5.9
32 4 0 4 37.152 74.305 1.48105 74.1 5.6 5.3 6.0
33 2 0 10 37.366 74.731 1.47382 231.7 17.4 16.5 6.0
34 3 2 1 38.126 76.251 1.44879 19.2 1.4 1.4 6.0
35 3 2 2 38.635 77.271 1.4326 42.5 3.2 3.0 6.0
36 4 0 5 38.688 77.376 1.43096 38.5 2.9 2.7 6.0
37 3 1 7 39.248 78.496 1.41377 24.1 1.8 1.7 6.0
38 3 0 9 39.991 79.982 1.39179 45.1 3.4 3.2 6.0
39 3 2 4 40.656 81.312 1.3729 20.8 1.6 1.5 6.1
40 2 0 11 40.915 81.831 1.36571 59.0 4.4 4.1 6.1
41 4 1 3 41.789 83.579 1.34224 115.3 8.7 8.0 6.1
42 4 0 7 42.706 85.412 1.3188 33.0 2.5 2.3 6.1
43 2 2 9 43.438 86.876 1.3009 42.9 3.2 3.0 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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