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
7, t-alunite, at 3.368 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 = 7.2473 alpha = 90.0
b = 7.2473 beta = 90.0
c = 16.0061 gamma = 120.0
Unit cell volume (cub. angs.) = 728.06
Molar volume ( cub.cm/mol.) = 146.18
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 0.0171 0.0 S = 1.00
4 0.6667 0.3333 0.9258 0.0 O = 1.00
5 0.7773 0.2227 0.047 0.0 O = 1.00
6 0.1278 0.2555 0.1319 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 0.0171
4 4 0.6667 0.3333 0.9258
5 5 0.7773 0.2227 0.047
6 6 0.1278 0.2555 0.1319
7 2 0.8333 0.6666 0.1667
8 2 0.3334 0.1667 0.1667
9 5 0.7773 0.5546 0.047
10 5 0.4454 0.2227 0.047
11 6 0.7445 0.8723 0.1319
12 6 0.1277 0.8722 0.1319
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 0.3504
18 3 0.0 0.0 0.6838
19 4 0.3333 0.6667 0.2591
20 4 0.0 0.0 0.5925
21 5 0.444 0.8879 0.3803
22 5 0.7787 0.8894 0.7137
23 6 0.4112 0.2056 0.4652
24 6 0.461 0.5389 0.7986
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 0.1121 0.556 0.3803
30 5 0.1106 0.8894 0.7137
31 5 0.444 0.556 0.3803
32 5 0.1106 0.2212 0.7137
33 6 0.7944 0.2055 0.4652
34 6 0.4611 0.9222 0.7986
35 6 0.7945 0.5888 0.4652
36 6 0.0778 0.5389 0.7986
37 3 0.3333 0.6667 0.9829
38 4 0.3333 0.6667 0.0742
39 5 0.2227 0.7773 0.953
40 6 0.8722 0.7445 0.8681
41 5 0.2227 0.4454 0.953
42 5 0.5546 0.7773 0.953
43 6 0.2555 0.1277 0.8681
44 6 0.8723 0.1278 0.8681
45 3 0.6667 0.3333 0.6496
46 3 0.0 0.0 0.3162
47 4 0.6667 0.3333 0.7409
48 4 0.0 0.0 0.4075
49 5 0.556 0.1121 0.6197
50 5 0.2213 0.1106 0.2863
51 6 0.5888 0.7944 0.5348
52 6 0.539 0.4611 0.2014
53 5 0.8879 0.444 0.6197
54 5 0.8894 0.1106 0.2863
55 5 0.556 0.444 0.6197
56 5 0.8894 0.7788 0.2863
57 6 0.2056 0.7945 0.5348
58 6 0.5389 0.0778 0.2014
59 6 0.2055 0.4112 0.5348
60 6 0.9222 0.4611 0.2014
X-ray density (g/cm cub.) = 3.32
MU (1/cm) = 155.476 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 6
2.6512 6
2.6512 6
2.6512 6
2.6512 6
2.6512 6
2.6512 6
2 Fe 2.64 6
2.0405 5
1.976 6
1.9754 6
2.0405 5
1.9759 6
1.9754 6
3 S 2.028 4
1.4614 4
1.4689 5
1.4689 5
1.4689 5
4 O 3.312 10
2.3858 5
2.3858 5
2.3858 5
3.2875 6
3.2875 6
3.2874 6
2.7409 6
2.7409 6
2.7408 6
2.96 4
5 O 3.312 10
2.3858 4
2.7842 6
2.4053 5
2.4053 5
2.7836 6
3.1747 5
3.1747 5
3.1016 6
2.8956 6
2.8954 6
6 OH 3.36 11
2.7842 5
2.7836 5
2.7776 6
2.7776 6
3.2874 4
2.7409 4
3.1017 5
2.8953 5
2.8105 6
2.8956 5
2.8105 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 8.805 17.611 0.086 82.42 6 51.9 251.1
2 0 0 3 9.651 19.302 0.094 68.24 2 117.5 355.3
3 1 0 -2 10.434 20.869 0.101 58.06 6 128.8 1089.9
4 1 1 0 14.291 28.581 0.138 30.0 6 59.8 121.3
5 1 0 4 15.373 30.745 0.148 25.66 6 71.4 147.9
6 2 0 -1 16.885 33.77 0.162 20.95 6 250.8 1491.1
7 1 1 3 17.361 34.722 0.167 19.72 12 179.7 1441.2
8 2 0 2 17.828 35.655 0.171 18.61 6 102.8 222.4
9 1 0 -5 18.28 36.56 0.175 17.61 6 38.7 29.9
10 0 0 6 19.59 39.181 0.187 15.11 2 237.9 322.7
11 2 0 -4 21.237 42.474 0.202 12.63 6 144.1 296.8
12 2 1 1 22.406 44.813 0.213 11.19 12 25.4 16.4
13 2 1 -2 23.158 46.316 0.22 10.39 12 33.4 26.2
14 2 0 5 23.524 47.049 0.223 10.02 6 63.5 45.7
15 1 0 7 24.603 49.206 0.233 9.05 6 208.1 443.8
16 1 1 6 24.605 49.209 0.233 9.05 12 16.4 5.5
17 3 0 0 25.311 50.623 0.239 8.49 6 28.1 7.6
18 2 1 4 25.998 51.995 0.245 7.99 12 13.0 3.0
19 3 0 -3 27.338 54.675 0.257 7.12 6 238.7 459.2
20 3 0 3 27.338 54.675 0.257 7.12 6 44.8 16.2
21 1 0 -8 27.984 55.968 0.262 6.75 6 71.0 38.5
22 2 1 -5 27.989 55.977 0.262 6.75 12 46.3 32.8
23 2 0 -7 28.947 57.894 0.271 6.26 6 176.2 219.8
24 2 2 0 29.583 59.165 0.276 5.96 6 293.7 581.5
25 0 0 9 30.195 60.39 0.281 5.69 2 154.8 51.5
26 3 1 -1 31.122 62.245 0.289 5.32 12 9.5 1.1
27 2 2 3 31.424 62.848 0.291 5.21 12 100.2 118.5
28 3 1 2 31.726 63.451 0.294 5.1 12 82.7 78.9
29 2 0 8 32.018 64.037 0.296 5.0 6 117.4 78.0
30 2 1 7 32.909 65.819 0.304 4.71 12 66.7 47.4
31 3 0 -6 32.911 65.822 0.304 4.71 6 3.5 0.1
32 3 0 6 32.911 65.822 0.304 4.71 6 17.5 1.6
33 1 1 9 34.073 68.146 0.313 4.38 12 82.9 68.1
34 3 1 -4 34.08 68.16 0.313 4.38 12 95.4 90.2
35 4 0 1 34.945 69.889 0.32 4.16 6 140.2 92.6
36 1 0 10 35.219 70.439 0.322 4.09 6 17.6 1.4
37 4 0 -2 35.514 71.028 0.325 4.03 6 169.5 131.0
38 2 1 -8 35.791 71.583 0.327 3.96 12 112.4 113.4
39 3 1 5 35.795 71.591 0.327 3.96 12 86.5 67.1
40 2 2 6 36.639 73.279 0.334 3.79 12 187.9 302.9
41 4 0 4 37.757 75.514 0.342 3.58 6 167.2 113.4
42 3 2 1 38.587 77.175 0.349 3.45 12 60.6 28.7
43 2 0 -10 38.852 77.705 0.351 3.41 6 266.4 274.0
44 1 0 -11 39.125 78.249 0.353 3.37 6 14.5 0.8
45 3 2 -2 39.137 78.273 0.353 3.37 12 86.0 56.4
46 4 0 -5 39.409 78.817 0.355 3.33 6 115.8 50.6
47 3 1 -7 40.225 80.45 0.361 3.23 12 66.8 32.6
48 4 1 0 40.774 81.548 0.365 3.16 12 41.5 12.4
49 3 0 -9 41.308 82.616 0.369 3.11 6 161.9 92.2
50 3 0 9 41.308 82.616 0.369 3.11 6 29.1 3.0
51 3 2 4 41.315 82.629 0.369 3.1 12 67.7 32.2
52 0 0 12 42.113 84.225 0.375 3.03 2 72.5 6.0
53 2 1 10 42.387 84.774 0.377 3.0 12 33.9 7.8
54 4 1 -3 42.396 84.792 0.377 3.0 12 98.0 65.2
55 4 1 3 42.396 84.792 0.377 3.0 12 123.4 103.4
56 2 0 11 42.654 85.308 0.379 2.98 6 153.5 79.5
57 3 1 8 42.929 85.859 0.381 2.96 12 44.8 13.4
58 3 2 -5 42.933 85.866 0.381 2.96 12 19.6 2.6
59 4 0 7 43.738 87.476 0.386 2.9 6 128.1 53.9
60 2 2 9 44.809 89.618 0.394 2.84 12 82.4 43.6
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 8.805 17.611 5.84318 251.1 16.8 17.1 5.6
2 0 0 3 9.651 19.302 5.33537 355.3 23.8 24.1 5.6
3 1 0 2 10.434 20.869 4.93873 1089.9 73.1 73.8 5.6
4 1 1 0 14.291 28.581 3.62365 121.3 8.1 8.2 5.6
5 1 0 4 15.373 30.745 3.37411 147.9 9.9 9.9 5.6
6 2 0 1 16.885 33.77 3.07954 1491.1 100.0 100.0 5.7
7 1 1 3 17.361 34.722 2.99764 1441.2 96.7 96.6 5.7
8 2 0 2 17.828 35.655 2.92159 222.4 14.9 14.9 5.7
9 1 0 5 18.28 36.56 2.85171 29.9 2.0 2.0 5.7
10 0 0 6 19.59 39.181 2.66768 322.7 21.6 21.5 5.7
11 2 0 4 21.237 42.474 2.46937 296.8 19.9 19.7 5.7
12 2 1 1 22.406 44.813 2.3466 16.4 1.1 1.1 5.7
13 2 1 2 23.158 46.316 2.27442 26.2 1.8 1.7 5.7
14 2 0 5 23.524 47.049 2.24098 45.7 3.1 3.0 5.7
15 1 0 7 24.603 49.206 2.14845 449.3 30.1 29.7 5.7
16 3 0 3 27.338 54.675 1.94773 475.4 31.9 31.2 5.8
17 1 0 8 27.984 55.968 1.90625 71.3 4.8 4.7 5.8
18 2 0 7 28.947 57.894 1.84805 219.8 14.7 14.3 5.8
19 2 2 0 29.583 59.165 1.81183 581.5 39.0 37.9 5.8
20 0 0 9 30.195 60.39 1.77846 51.5 3.5 3.3 5.8
21 2 2 3 31.424 62.848 1.7156 118.5 7.9 7.7 5.9
22 3 1 2 31.726 63.451 1.70097 78.9 5.3 5.1 5.9
23 2 0 8 32.018 64.037 1.68705 78.0 5.2 5.0 5.9
24 2 1 7 32.909 65.819 1.64631 49.1 3.3 3.2 5.9
25 3 1 4 34.08 68.16 1.59625 158.3 10.6 10.2 5.9
26 4 0 1 34.945 69.889 1.5616 92.6 6.2 5.9 5.9
27 4 0 2 35.514 71.028 1.53977 131.0 8.8 8.4 5.9
28 2 1 8 35.791 71.583 1.52942 180.5 12.1 11.5 5.9
29 2 2 6 36.639 73.279 1.49882 302.9 20.3 19.3 6.0
30 4 0 4 37.757 75.514 1.46079 113.4 7.6 7.2 6.0
31 3 2 1 38.587 77.175 1.4341 28.7 1.9 1.8 6.0
32 2 0 10 38.852 77.705 1.42585 274.0 18.4 17.3 6.0
33 3 2 2 39.137 78.273 1.41714 56.4 3.8 3.6 6.0
34 4 0 5 39.409 78.817 1.40894 50.6 3.4 3.2 6.0
35 3 1 7 40.225 80.45 1.38506 32.6 2.2 2.0 6.0
36 3 0 9 41.308 82.616 1.35502 127.3 8.5 7.9 6.1
37 4 1 3 42.396 84.792 1.3266 176.5 11.8 10.9 6.1
38 2 0 11 42.654 85.308 1.3201 79.5 5.3 4.9 6.1
39 3 1 8 42.929 85.859 1.31327 16.0 1.1 1.0 6.1
40 4 0 7 43.738 87.476 1.29377 53.9 3.6 3.3 6.2
41 2 2 9 44.809 89.618 1.26919 43.6 2.9 2.7 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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