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
1, g-alunite
NaFe(3)[SO(4)](2)(OH)(6)
Hexagonal R 3(-)m Z = 3
R3(-)m
22 .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. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.19 alpha = 90.0
b = 7.19 beta = 90.0
c = 16.33 gamma = 120.0
Unit cell volume (cub. angs.) = 731.1
Molar volume ( cub.cm/mol.) = 146.79
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 Na = 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.) = 3.34
MU (1/cm) = 413.168 Mass attenuation coefficient (cm**2/g) = 123.602
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na 2.856 6
2.7216 6
2.7216 6
2.7216 6
2.7216 6
2.7216 6
2.7216 6
2 Fe 2.64 6
1.9633 5
1.9441 6
1.9441 6
1.9633 5
1.9441 6
1.9441 6
3 S 2.028 4
1.3918 4
1.4515 5
1.4515 5
1.4515 5
4 O 3.312 6
2.3203 5
2.8521 6
2.3203 5
2.3204 5
2.8521 6
2.8521 6
5 O 3.312 9
2.3718 5
2.3718 5
2.3202 4
2.7695 6
2.7694 6
3.3022 5
3.3022 5
2.7568 6
2.7568 6
6 OH 3.36 10
3.3308 5
2.7354 6
2.7354 6
2.8521 4
2.7693 5
2.7693 5
2.7568 5
2.7568 5
2.7632 6
2.7633 6
7 H 1.68 1
0.7153 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 7.608 15.216 0.086 111.15 6 55.5 384.4
2 0 0 3 8.135 16.27 0.092 96.93 2 125.2 568.3
3 1 0 -2 8.95 17.9 0.101 79.7 6 141.6 1794.9
4 1 1 0 12.372 24.745 0.139 40.69 6 61.8 174.4
5 1 0 4 13.039 26.078 0.146 36.43 6 53.0 115.0
6 2 0 -1 14.588 29.176 0.163 28.71 6 225.9 1644.1
7 1 1 3 14.879 29.758 0.167 27.52 12 178.7 1973.5
8 2 0 2 15.354 30.709 0.172 25.72 6 76.1 167.4
9 1 0 -5 15.446 30.891 0.173 25.4 6 41.9 50.1
10 0 0 6 16.44 32.881 0.184 22.2 2 198.0 325.7
11 2 0 -4 18.128 36.257 0.202 17.94 6 136.3 373.9
12 2 1 1 19.31 38.62 0.215 15.61 12 21.7 16.4
13 2 1 -2 19.915 39.829 0.221 14.57 12 24.1 19.0
14 2 0 5 19.987 39.975 0.222 14.46 6 47.6 36.8
15 1 0 7 20.646 41.293 0.229 13.45 6 194.2 569.4
16 1 1 6 20.792 41.584 0.23 13.24 12 16.3 7.9
17 3 0 0 21.784 43.569 0.241 11.92 6 22.7 6.9
18 2 1 4 22.197 44.393 0.245 11.43 12 10.8 3.0
19 1 0 -8 23.398 46.796 0.258 10.15 6 32.4 12.0
20 3 0 -3 23.402 46.804 0.258 10.14 6 228.9 596.8
21 3 0 3 23.402 46.804 0.258 10.14 6 47.8 26.0
22 2 1 -5 23.792 47.584 0.262 9.77 12 16.8 6.2
23 2 0 -7 24.368 48.736 0.268 9.25 6 131.5 179.5
24 0 0 9 25.121 50.241 0.276 8.63 2 185.8 111.5
25 2 2 0 25.374 50.748 0.278 8.44 6 257.9 629.9
26 3 1 -1 26.648 53.297 0.291 7.55 12 6.3 0.7
27 2 0 8 26.823 53.646 0.293 7.44 6 100.7 84.7
28 2 2 3 26.826 53.653 0.293 7.44 12 77.7 100.8
29 3 1 2 27.122 54.245 0.296 7.25 12 75.9 93.9
30 2 1 7 27.705 55.409 0.302 6.91 12 46.1 32.9
31 3 0 -6 27.822 55.643 0.303 6.84 6 2.2 0.0
32 3 0 6 27.822 55.643 0.303 6.84 6 7.7 0.5
33 1 1 9 28.394 56.788 0.309 6.54 12 41.6 25.4
34 3 1 -4 28.966 57.932 0.314 6.25 12 76.4 81.8
35 1 0 10 29.186 58.372 0.317 6.14 6 16.4 1.8
36 4 0 1 29.806 59.612 0.323 5.86 6 112.5 83.2
37 2 1 -8 29.968 59.936 0.324 5.79 12 87.9 100.3
38 4 0 -2 30.247 60.495 0.327 5.67 6 129.1 106.1
39 3 1 5 30.301 60.602 0.328 5.65 12 73.0 67.6
40 2 2 6 30.901 61.801 0.333 5.41 12 152.5 282.2
41 4 0 4 31.977 63.953 0.344 5.01 6 133.5 100.4
42 2 0 -10 32.184 64.369 0.346 4.94 6 247.2 339.1
43 1 0 -11 32.236 64.472 0.346 4.93 6 9.7 0.5
44 3 2 1 32.771 65.542 0.351 4.76 12 49.7 26.4
45 3 2 -2 33.19 66.379 0.355 4.63 12 79.9 66.3
46 4 0 -5 33.24 66.481 0.356 4.61 6 106.1 58.2
47 3 1 -7 33.707 67.414 0.36 4.48 12 68.7 47.5
48 3 0 -9 34.324 68.648 0.366 4.31 6 100.3 48.7
49 3 0 9 34.324 68.648 0.366 4.31 6 17.6 1.5
50 0 0 12 34.474 68.948 0.367 4.27 2 37.9 2.3
51 4 1 0 34.534 69.067 0.368 4.26 12 38.7 14.3
52 3 2 4 34.839 69.679 0.371 4.18 12 46.5 20.3
53 2 1 10 35.038 70.077 0.373 4.14 12 0.6 0.0
54 2 0 11 35.088 70.176 0.373 4.12 6 112.1 58.1
55 3 1 8 35.749 71.499 0.379 3.97 12 33.2 9.8
56 4 1 -3 35.752 71.505 0.379 3.97 12 83.2 61.7
57 4 1 3 35.752 71.505 0.379 3.97 12 99.4 88.1
58 3 2 -5 36.054 72.107 0.382 3.91 12 18.3 2.9
59 4 0 7 36.504 73.007 0.386 3.82 6 100.4 43.2
60 2 2 9 37.1 74.2 0.392 3.7 12 86.5 62.2
61 1 1 12 37.246 74.491 0.393 3.67 12 30.0 7.4
62 2 1 -11 37.841 75.681 0.398 3.57 12 2.5 0.1
63 5 0 -1 38.34 76.68 0.403 3.49 6 4.0 0.1
64 4 0 -8 38.484 76.967 0.404 3.47 6 38.3 5.7
65 1 0 13 38.723 77.446 0.406 3.43 6 80.7 25.1
66 5 0 2 38.732 77.464 0.406 3.43 6 13.5 0.7
67 3 2 7 39.219 78.438 0.41 3.36 12 116.6 102.6
68 4 1 -6 39.317 78.634 0.411 3.34 12 10.9 0.9
69 4 1 6 39.317 78.634 0.411 3.34 12 19.3 2.8
70 3 3 0 40.0 80.001 0.417 3.25 6 106.1 41.1
71 5 0 -4 40.291 80.581 0.42 3.22 6 0.9 0.0
72 3 1 -10 40.48 80.96 0.421 3.2 12 56.7 23.1
73 4 2 -1 41.017 82.034 0.426 3.14 12 91.1 58.5
74 3 2 -8 41.159 82.317 0.427 3.12 12 21.3 3.2
75 3 3 3 41.162 82.323 0.427 3.12 12 74.8 39.2
76 2 0 -13 41.394 82.788 0.429 3.1 6 33.6 3.9
77 4 2 2 41.403 82.806 0.429 3.1 12 48.0 16.0
78 5 0 5 41.45 82.9 0.43 3.09 6 3.8 0.1
79 1 0 -14 42.211 84.422 0.436 3.02 6 14.7 0.7
80 3 0 -12 42.598 85.196 0.439 2.99 6 56.0 10.5
81 3 0 12 42.598 85.196 0.439 2.99 6 39.7 5.3
82 4 2 -4 42.94 85.881 0.442 2.96 12 92.4 56.7
83 4 0 10 43.128 86.255 0.444 2.94 6 124.4 51.1
84 3 1 11 43.175 86.349 0.444 2.94 12 2.6 0.0
85 5 1 1 43.66 87.32 0.448 2.91 12 0.0 0.0
86 2 1 13 44.034 88.068 0.451 2.88 12 95.8 59.4
87 5 1 -2 44.043 88.085 0.451 2.88 12 54.8 19.4
88 4 2 5 44.089 88.179 0.452 2.88 12 113.4 83.1
89 5 0 -7 44.519 89.037 0.455 2.85 6 32.5 3.4
90 3 3 6 44.615 89.23 0.456 2.85 12 8.8 0.5
91 2 0 14 44.846 89.691 0.458 2.84 6 49.3 7.7
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 7.608 15.216 5.81811 384.4 19.5 19.7 5.6
2 0 0 3 8.135 16.27 5.44333 568.3 28.8 29.1 5.6
3 1 0 2 8.95 17.9 4.95125 1794.9 91.0 91.7 5.6
4 1 1 0 12.372 24.745 3.595 174.4 8.8 8.9 5.6
5 1 0 4 13.039 26.078 3.41412 115.0 5.8 5.8 5.6
6 2 0 1 14.588 29.176 3.05828 1644.1 83.3 83.4 5.6
7 1 1 3 14.879 29.758 2.99981 1973.5 100.0 100.0 5.6
8 2 0 2 15.354 30.709 2.90906 167.4 8.5 8.5 5.6
9 1 0 5 15.446 30.891 2.89229 50.1 2.5 2.5 5.6
10 0 0 6 16.44 32.881 2.72167 325.7 16.5 16.5 5.6
11 2 0 4 18.128 36.257 2.47562 373.9 18.9 18.8 5.7
12 2 0 5 19.987 39.975 2.25351 36.8 1.9 1.8 5.7
13 1 0 7 20.646 41.293 2.18457 569.4 28.9 28.5 5.7
14 3 0 3 23.402 46.804 1.93937 634.8 32.2 31.6 5.7
15 2 0 7 24.368 48.736 1.86691 179.5 9.1 8.9 5.7
16 0 0 9 25.121 50.241 1.81444 111.5 5.6 5.5 5.8
17 2 2 0 25.374 50.748 1.7975 629.9 31.9 31.2 5.8
18 2 2 3 26.826 53.653 1.70685 185.4 9.4 9.2 5.8
19 3 1 2 27.122 54.245 1.6896 93.9 4.8 4.6 5.8
20 2 1 7 27.705 55.409 1.65682 32.9 1.7 1.6 5.8
21 1 1 9 28.394 56.788 1.61982 25.4 1.3 1.2 5.8
22 3 1 4 28.966 57.932 1.59053 81.8 4.1 4.0 5.8
23 4 0 1 29.806 59.612 1.54966 83.2 4.2 4.1 5.8
24 2 1 8 29.968 59.936 1.54204 100.3 5.1 4.9 5.8
25 4 0 2 30.247 60.495 1.52914 106.1 5.4 5.2 5.8
26 3 1 5 30.301 60.602 1.52669 67.6 3.4 3.3 5.8
27 2 2 6 30.901 61.801 1.49991 282.2 14.3 13.8 5.8
28 4 0 4 31.977 63.953 1.45453 100.4 5.1 4.9 5.9
29 2 0 10 32.184 64.369 1.44614 339.1 17.2 16.5 5.9
30 3 2 1 32.771 65.542 1.42307 26.4 1.3 1.3 5.9
31 3 2 2 33.19 66.379 1.40713 66.3 3.4 3.2 5.9
32 4 0 5 33.24 66.481 1.40522 58.2 3.0 2.8 5.9
33 3 1 7 33.707 67.414 1.38803 47.5 2.4 2.3 5.9
34 3 0 9 34.324 68.648 1.36606 50.2 2.5 2.4 5.9
35 3 2 4 34.839 69.679 1.34835 20.3 1.0 1.0 5.9
36 2 0 11 35.088 70.176 1.34 58.1 2.9 2.8 5.9
37 4 1 3 35.752 71.505 1.31833 159.7 8.1 7.7 5.9
38 4 0 7 36.504 73.007 1.29487 43.2 2.2 2.1 6.0
39 2 2 9 37.1 74.2 1.27697 62.2 3.2 3.0 6.0
40 1 0 13 38.723 77.446 1.23135 25.8 1.3 1.2 6.0
41 3 2 7 39.219 78.438 1.21825 102.6 5.2 4.9 6.0
42 3 3 0 40.0 80.001 1.19833 41.1 2.1 1.9 6.0
43 3 1 10 40.48 80.96 1.18654 23.1 1.2 1.1 6.1
44 4 2 1 41.017 82.034 1.1737 58.5 3.0 2.8 6.1
45 3 3 3 41.162 82.323 1.17031 42.4 2.1 2.0 6.1
46 4 2 2 41.403 82.806 1.16471 20.0 1.0 0.9 6.1
47 4 2 4 42.94 85.881 1.13071 56.7 2.9 2.6 6.1
48 4 0 10 43.128 86.255 1.12675 51.1 2.6 2.4 6.1
49 2 1 13 44.034 88.068 1.10818 78.8 4.0 3.6 6.2
50 4 2 5 44.089 88.179 1.10707 83.1 4.2 3.8 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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