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
4, 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 = 7.3254 alpha = 90.0
b = 7.3254 beta = 90.0
c = 16.7209 gamma = 120.0
Unit cell volume (cub. angs.) = 777.06
Molar volume ( cub.cm/mol.) = 156.02
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 3.5 Na = 0.67, K = 0.33
2 0.1667 0.8333 0.8333 1.7 Fe = 1.00
3 0.0 0.0 0.3111 0.99 S = 1.00
4 0.0 0.0 0.3995 1.0 O = 1.00
5 0.2235 0.7765 0.9478 1.4 O = 1.00
6 0.1255 0.8745 0.1308 0.68 OH = 1.00
7 0.166 0.834 0.166 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 0.3111
4 4 0.0 0.0 0.3995
5 5 0.2235 0.7765 0.9478
6 6 0.1255 0.8745 0.1308
7 7 0.166 0.834 0.166
8 2 0.1667 0.3333 0.8333
9 2 0.6667 0.8333 0.8333
10 5 0.2235 0.447 0.9478
11 5 0.553 0.7765 0.9478
12 6 0.1255 0.251 0.1308
13 6 0.749 0.8745 0.1308
14 7 0.166 0.332 0.166
15 7 0.668 0.834 0.166
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 0.6444
21 3 0.3333 0.6667 0.9778
22 4 0.6667 0.3333 0.7328
23 4 0.3333 0.6667 0.0662
24 5 0.8902 0.7803 0.2811
25 5 0.8863 0.4432 0.6145
26 6 0.7922 0.5843 0.4641
27 6 0.0823 0.5412 0.7975
28 7 0.8327 0.6653 0.4993
29 7 0.0013 0.5007 0.8327
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 0.2197 0.1098 0.2811
35 5 0.5568 0.4432 0.6145
36 5 0.8902 0.1098 0.2811
37 5 0.5568 0.1137 0.6145
38 6 0.4157 0.2078 0.4641
39 6 0.4588 0.5412 0.7975
40 6 0.7922 0.2078 0.4641
41 6 0.4588 0.9176 0.7975
42 7 0.3347 0.1673 0.4993
43 7 0.4993 0.5007 0.8327
44 7 0.8327 0.1673 0.4993
45 7 0.4993 0.9987 0.8327
46 3 0.0 0.0 0.6889
47 4 0.0 0.0 0.6005
48 5 0.7765 0.2235 0.0522
49 6 0.8745 0.1255 0.8692
50 7 0.834 0.166 0.834
51 5 0.7765 0.553 0.0522
52 5 0.447 0.2235 0.0522
53 6 0.8745 0.749 0.8692
54 6 0.251 0.1255 0.8692
55 7 0.834 0.668 0.834
56 7 0.332 0.166 0.834
57 3 0.3333 0.6667 0.3556
58 3 0.6667 0.3333 0.0222
59 4 0.3333 0.6667 0.2672
60 4 0.6667 0.3333 0.9338
61 5 0.1098 0.2197 0.7189
62 5 0.1137 0.5568 0.3855
63 6 0.2078 0.4157 0.5359
64 6 0.9177 0.4588 0.2025
65 7 0.1673 0.3347 0.5007
66 7 0.9987 0.4993 0.1673
67 5 0.7803 0.8902 0.7189
68 5 0.4432 0.5568 0.3855
69 5 0.1098 0.8902 0.7189
70 5 0.4432 0.8863 0.3855
71 6 0.5843 0.7922 0.5359
72 6 0.5412 0.4588 0.2025
73 6 0.2078 0.7922 0.5359
74 6 0.5412 0.0824 0.2025
75 7 0.6653 0.8327 0.5007
76 7 0.5007 0.4993 0.1673
77 7 0.1673 0.8327 0.5007
78 7 0.5007 0.0013 0.1673
X-ray density (g/cm cub.) = 3.18
MU (1/cm) = 161.208 Mass attenuation coefficient (cm**2/g) = 50.709
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na ,K 3.276 12
2.967 5
2.7054 6
2.967 5
2.967 5
2.7053 6
2.7053 6
2.967 5
2.7054 6
2.967 5
2.967 5
2.7053 6
2.7053 6
2 Fe 2.64 6
2.0454 5
2.0 6
1.9999 6
2.0 6
2.0 6
2.0452 5
3 S 2.028 4
1.4781 4
1.4809 5
1.4809 5
1.481 5
4 O 3.312 6
2.4206 5
2.8498 6
2.4206 5
2.4207 5
2.8498 6
2.8499 6
5 O 3.312 8
3.3029 6
2.4138 5
2.4138 5
2.4205 4
2.9288 6
2.9287 6
2.7909 6
2.7909 6
6 OH 3.36 10
3.3029 5
2.7579 6
2.7579 6
2.8499 4
2.9287 5
2.9287 5
2.7908 5
2.7908 5
2.897 6
2.8971 6
7 H 1.68 1
0.7813 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 8.673 17.347 0.084 85.01 6 63.7 342.9
2 0 0 3 9.235 18.47 0.09 74.73 2 131.0 424.5
3 1 0 -2 10.194 20.389 0.099 60.93 6 130.5 1031.6
4 1 1 0 14.135 28.27 0.137 30.7 6 63.4 122.6
5 1 0 4 14.848 29.695 0.143 27.64 6 56.3 87.1
6 2 0 -1 16.679 33.359 0.16 21.51 6 229.5 1126.3
7 1 1 3 16.991 33.982 0.163 20.67 12 184.2 1393.6
8 2 0 2 17.554 35.108 0.169 19.25 6 91.7 160.7
9 1 0 -5 17.599 35.198 0.169 19.14 6 40.3 30.9
10 0 0 6 18.721 37.442 0.179 16.71 2 216.4 259.3
11 2 0 -4 20.731 41.462 0.198 13.33 6 141.8 266.3
12 2 1 1 22.139 44.277 0.211 11.5 12 22.1 11.1
13 2 1 -2 22.835 45.669 0.217 10.72 12 29.6 18.7
14 2 0 5 22.871 45.742 0.217 10.68 6 49.7 26.3
15 1 0 7 23.586 47.171 0.224 9.97 6 202.1 404.3
16 1 1 6 23.785 47.57 0.225 9.78 12 18.3 6.5
17 3 0 0 25.023 50.046 0.236 8.71 6 26.7 6.2
18 2 1 4 25.47 50.941 0.24 8.37 12 9.8 1.6
19 1 0 -8 26.781 53.561 0.252 7.46 6 40.0 11.8
20 3 0 -3 26.898 53.796 0.253 7.39 6 238.5 417.9
21 3 0 3 26.898 53.796 0.253 7.39 6 43.3 13.8
22 2 1 -5 27.323 54.647 0.257 7.13 12 32.2 14.7
23 2 0 -7 27.954 55.907 0.262 6.77 6 144.1 139.7
24 0 0 9 28.78 57.559 0.269 6.34 2 169.1 60.1
25 2 2 0 29.237 58.473 0.273 6.12 6 267.9 436.3
26 3 1 -1 30.742 61.483 0.286 5.47 12 7.8 0.7
27 2 0 8 30.831 61.661 0.286 5.43 6 106.2 60.9
28 2 2 3 30.938 61.875 0.287 5.39 12 87.0 81.1
29 3 1 2 31.298 62.597 0.29 5.26 12 78.3 64.0
30 2 1 7 31.908 63.816 0.295 5.04 12 56.8 32.3
31 3 0 -6 32.071 64.142 0.297 4.98 6 8.3 0.3
32 3 0 6 32.071 64.142 0.297 4.98 6 3.8 0.1
33 1 1 9 32.673 65.345 0.302 4.79 12 54.1 27.8
34 3 1 -4 33.474 66.948 0.308 4.55 12 77.8 54.6
35 1 0 10 33.587 67.174 0.309 4.51 6 23.0 2.4
36 4 0 1 34.507 69.014 0.317 4.27 6 120.2 61.2
37 2 1 -8 34.591 69.181 0.317 4.25 12 102.4 88.4
38 4 0 -2 35.032 70.064 0.321 4.14 6 140.3 80.9
39 3 1 5 35.06 70.119 0.321 4.13 12 78.5 50.6
40 2 2 6 35.763 71.526 0.327 3.97 12 160.1 202.3
41 4 0 4 37.099 74.199 0.337 3.7 6 138.6 70.7
42 2 0 -10 37.208 74.416 0.338 3.68 6 251.9 232.1
43 1 0 -11 37.235 74.47 0.338 3.68 6 1.6 0.0
44 3 2 1 38.09 76.18 0.345 3.53 12 52.7 19.4
45 3 2 -2 38.596 77.191 0.349 3.45 12 76.4 40.0
46 4 0 -5 38.622 77.245 0.349 3.45 6 104.4 37.3
47 3 1 -7 39.152 78.305 0.353 3.37 12 60.9 24.9
48 3 0 -9 39.856 79.712 0.358 3.27 6 111.9 40.7
49 3 0 9 39.856 79.712 0.358 3.27 6 14.7 0.7
50 0 0 12 39.935 79.871 0.359 3.26 2 39.2 1.7
51 4 1 0 40.249 80.498 0.361 3.22 12 37.5 9.0
52 3 2 4 40.599 81.198 0.364 3.18 12 55.4 19.4
53 2 1 10 40.704 81.409 0.365 3.17 12 15.7 1.5
54 2 0 11 40.731 81.462 0.365 3.17 6 132.8 55.5
55 3 1 8 41.644 83.289 0.371 3.07 12 35.6 7.7
56 4 1 -3 41.739 83.479 0.372 3.06 12 82.8 41.8
57 4 1 3 41.739 83.479 0.372 3.06 12 102.8 64.3
58 3 2 -5 42.087 84.174 0.375 3.03 12 24.7 3.7
59 4 0 7 42.607 85.214 0.378 2.99 6 102.0 30.8
60 2 2 9 43.299 86.599 0.383 2.93 12 82.1 39.3
61 1 1 12 43.378 86.756 0.384 2.93 12 15.7 1.4
62 2 1 -11 44.164 88.327 0.389 2.87 12 5.1 0.1
63 5 0 -1 44.991 89.982 0.395 2.83 6 9.6 0.3
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 8.673 17.347 5.93142 342.9 24.6 24.9 5.6
2 0 0 3 9.235 18.47 5.57363 424.5 30.5 30.8 5.6
3 1 0 2 10.194 20.389 5.05374 1031.6 74.0 74.8 5.6
4 1 1 0 14.135 28.27 3.6627 122.6 8.8 8.8 5.6
5 1 0 4 14.848 29.695 3.49058 87.1 6.2 6.3 5.6
6 2 0 1 16.679 33.359 3.11641 1126.3 80.8 80.9 5.7
7 1 1 3 16.991 33.982 3.06093 1393.6 100.0 100.0 5.7
8 2 0 2 17.554 35.108 2.96571 160.7 11.5 11.5 5.7
9 1 0 5 17.599 35.198 2.95832 30.9 2.2 2.2 5.7
10 0 0 6 18.721 37.442 2.78682 259.3 18.6 18.5 5.7
11 2 0 4 20.731 41.462 2.52687 266.3 19.1 19.0 5.7
12 2 1 2 22.835 45.669 2.30488 18.7 1.3 1.3 5.7
13 2 0 5 22.871 45.742 2.3014 26.3 1.9 1.9 5.7
14 1 0 7 23.586 47.171 2.23548 404.3 29.0 28.6 5.7
15 3 0 3 26.898 53.796 1.97714 431.6 31.0 30.3 5.8
16 2 1 5 27.323 54.647 1.94866 14.7 1.1 1.0 5.8
17 2 0 7 27.954 55.907 1.90815 139.7 10.0 9.8 5.8
18 0 0 9 28.78 57.559 1.85788 60.1 4.3 4.2 5.8
19 2 2 0 29.237 58.473 1.83135 436.3 31.3 30.4 5.8
20 2 0 8 30.831 61.661 1.74529 60.9 4.4 4.2 5.8
21 2 2 3 30.938 61.875 1.73984 81.1 5.8 5.6 5.8
22 3 1 2 31.298 62.597 1.72179 64.0 4.6 4.4 5.8
23 2 1 7 31.908 63.816 1.69227 32.3 2.3 2.2 5.9
24 1 1 9 32.673 65.345 1.65691 27.8 2.0 1.9 5.9
25 3 1 4 33.474 66.948 1.6217 54.6 3.9 3.8 5.9
26 4 0 1 34.507 69.014 1.57891 61.2 4.4 4.2 5.9
27 2 1 8 34.591 69.181 1.57556 88.4 6.3 6.1 5.9
28 4 0 2 35.032 70.064 1.55821 131.5 9.4 9.0 5.9
29 2 2 6 35.763 71.526 1.53047 202.3 14.5 13.8 5.9
30 4 0 4 37.099 74.199 1.48286 70.7 5.1 4.8 6.0
31 2 0 10 37.208 74.416 1.47916 232.1 16.7 15.8 6.0
32 3 2 1 38.09 76.18 1.44993 19.4 1.4 1.3 6.0
33 3 2 2 38.596 77.191 1.43385 77.3 5.5 5.2 6.0
34 3 1 7 39.152 78.305 1.41667 24.9 1.8 1.7 6.0
35 3 0 9 39.856 79.712 1.39572 41.4 3.0 2.8 6.0
36 3 2 4 40.599 81.198 1.37448 19.4 1.4 1.3 6.1
37 2 0 11 40.731 81.462 1.37081 57.0 4.1 3.8 6.1
38 4 1 3 41.739 83.479 1.34355 106.0 7.6 7.1 6.1
39 4 0 7 42.607 85.214 1.32128 30.8 2.2 2.0 6.1
40 2 2 9 43.299 86.599 1.30424 39.3 2.8 2.6 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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