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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NONTRONITE
2, f-smectite, sf-montmorillonite, DN
Na(0.33)Fe(2)[Si(3.67)Al(0.33)]O(10)(OH)(2)
Monoclinic C 2/m Z = 2
C2/m
14 .9 .1998
Ref.Str.:
Manceau A., Chateigener D., Gates W.P. (1998)
* Phys. Chem. Minerals, 25, 347-365
Reserv:
The distances Na - O = 2.83, 3.15. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.277 alpha = 90.0
b = 9.14 beta = 101.0
c = 9.78 gamma = 90.0
Unit cell volume (cub. angs.) = 463.04
Molar volume ( cub.cm/mol.) = 139.45
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.667 0.0 0.0 Fe = 1.00
2 0.431 0.328 0.288 0.0 Si = 0.92, Al = 0.08
3 0.5 0.0 0.5 0.0 Na = 0.33, Na = 0.0
4 0.364 0.313 0.115 0.0 O = 1.00
5 0.489 0.5 0.33 0.0 O = 1.00
6 0.186 0.731 0.353 0.0 O = 1.00
7 0.396 0.0 0.115 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.667 0.0
2 2 0.431 0.328 0.288
3 3 0.5 0.0 0.5
4 4 0.364 0.313 0.115
5 5 0.489 0.5 0.33
6 6 0.186 0.731 0.353
7 7 0.396 0.0 0.115
8 1 0.0 0.333 0.0
9 2 0.569 0.672 0.712
10 4 0.636 0.687 0.885
11 5 0.511 0.5 0.67
12 6 0.814 0.269 0.647
13 7 0.604 0.0 0.885
14 2 0.431 0.672 0.288
15 4 0.364 0.687 0.115
16 6 0.186 0.269 0.353
17 2 0.569 0.328 0.712
18 4 0.636 0.313 0.885
19 6 0.814 0.731 0.647
20 1 0.5 0.833 0.0
21 2 0.931 0.172 0.288
22 3 0.0 0.5 0.5
23 4 0.864 0.187 0.115
24 5 0.989 0.0 0.33
25 6 0.686 0.769 0.353
26 7 0.896 0.5 0.115
27 1 0.5 0.167 0.0
28 2 0.069 0.828 0.712
29 4 0.136 0.813 0.885
30 5 0.011 0.0 0.67
31 6 0.314 0.231 0.647
32 7 0.104 0.5 0.885
33 2 0.931 0.828 0.288
34 4 0.864 0.813 0.115
35 6 0.686 0.231 0.353
36 2 0.069 0.172 0.712
37 4 0.136 0.187 0.885
38 6 0.314 0.769 0.647
X-ray density (g/cm cub.) = 3.03
MU (1/cm) = 143.089 Mass attenuation coefficient (cm**2/g) = 47.15
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 2.592 6
2.0405 4
2.0405 4
2.0326 7
1.9669 4
2.0326 7
1.9669 4
2 Si ,Al 2.316 4
1.6668 4
1.6389 5
1.6371 6
1.6354 6
3 Na ,Na 2.808 0
4 O 3.264 10
2.6923 5
2.8658 7
2.7012 6
2.89 4
2.8789 4
2.8789 4
3.0034 7
2.9472 7
2.7125 6
2.6078 4
5 O 3.264 6
2.6923 4
2.6837 6
2.6923 4
2.6837 6
2.6622 6
2.6622 6
6 O 3.264 7
2.6837 5
2.7012 4
2.6622 5
2.6613 6
2.6613 6
2.7125 4
2.8466 6
7 O 3.264 7
2.8658 4
2.6845 7
2.8658 4
3.0034 4
2.9472 4
3.0034 4
2.9472 4
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 0 0 1 5.346 10.692 0.052 227.42 2 86.4 1583.3
2 0 0 2 10.739 21.479 0.104 54.7 2 4.6 1.1
3 0 2 0 11.287 22.574 0.109 49.32 2 131.6 796.4
4 1 1 0 11.448 22.896 0.111 47.88 4 4.9 2.2
5 1 1 -1 11.817 23.633 0.114 44.81 4 91.3 697.1
6 0 2 1 12.519 25.039 0.121 39.7 4 29.6 64.7
7 1 1 1 13.464 26.928 0.13 34.04 4 42.1 112.6
8 1 1 -2 14.399 28.798 0.139 29.52 4 82.4 373.5
9 0 2 2 15.679 31.357 0.151 24.59 4 2.9 0.4
10 0 0 3 16.231 32.462 0.156 22.82 2 165.9 585.8
11 1 1 2 17.093 34.187 0.164 20.4 4 108.2 445.7
12 1 1 -3 18.349 36.698 0.176 17.47 4 23.4 17.8
13 2 0 -1 19.883 39.766 0.19 14.63 2 7.5 0.8
14 1 3 0 19.914 39.827 0.19 14.58 4 12.1 4.0
15 0 2 3 19.951 39.903 0.191 14.51 4 88.8 213.7
16 1 3 -1 20.14 40.28 0.192 14.21 4 126.7 425.4
17 2 0 0 20.203 40.406 0.193 14.11 2 127.8 215.1
18 2 0 -2 21.086 42.171 0.201 12.83 2 29.2 10.2
19 1 3 1 21.205 42.41 0.202 12.67 4 17.4 7.1
20 1 1 3 21.635 43.271 0.206 12.11 4 0.7 0.0
21 1 3 -2 21.845 43.689 0.208 11.85 4 132.4 387.5
22 0 0 4 21.881 43.762 0.208 11.81 2 17.9 3.5
23 2 0 1 21.991 43.983 0.209 11.67 2 145.7 231.2
24 0 4 0 23.045 46.089 0.219 10.5 2 18.5 3.3
25 1 1 -4 23.084 46.168 0.219 10.46 4 42.7 35.5
26 2 2 -1 23.104 46.207 0.219 10.44 4 47.7 44.4
27 2 2 0 23.388 46.776 0.222 10.16 4 1.5 0.0
28 2 0 -3 23.621 47.243 0.224 9.93 2 99.4 91.5
29 0 4 1 23.727 47.455 0.225 9.83 4 53.6 52.7
30 1 3 2 23.813 47.625 0.226 9.75 4 96.9 170.9
31 2 2 -2 24.177 48.354 0.229 9.42 4 2.6 0.1
32 1 3 -3 24.783 49.566 0.234 8.9 4 101.5 171.0
33 0 2 4 24.895 49.789 0.235 8.81 4 23.4 9.0
34 2 2 1 24.995 49.989 0.236 8.73 4 66.6 72.3
35 2 0 2 24.995 49.991 0.236 8.73 2 94.8 73.2
36 0 4 2 25.692 51.384 0.242 8.2 4 25.2 9.7
37 2 2 -3 26.483 52.967 0.249 7.66 4 45.9 30.1
38 1 1 4 26.768 53.536 0.252 7.47 4 10.7 1.6
39 2 0 -4 27.207 54.414 0.256 7.2 2 73.0 35.8
40 1 3 3 27.454 54.908 0.258 7.05 4 67.1 59.3
41 2 2 2 27.754 55.508 0.26 6.88 4 46.3 27.5
42 0 0 5 27.765 55.53 0.26 6.88 2 54.6 19.1
43 1 1 -5 28.365 56.731 0.266 6.55 4 64.5 50.8
44 1 3 -4 28.681 57.363 0.268 6.39 4 91.3 99.3
45 0 4 3 28.751 57.501 0.269 6.35 4 18.8 4.2
46 2 0 3 28.945 57.89 0.271 6.26 2 84.6 41.8
47 2 2 -4 29.824 59.648 0.278 5.85 4 69.5 52.8
48 0 2 5 30.351 60.702 0.282 5.63 4 11.8 1.5
49 3 1 -1 31.189 62.379 0.289 5.3 4 70.6 49.3
50 2 4 -1 31.235 62.471 0.29 5.28 4 3.1 0.1
51 1 5 0 31.257 62.515 0.29 5.27 4 15.5 2.4
52 1 5 -1 31.421 62.843 0.291 5.21 4 78.4 59.7
53 2 4 0 31.467 62.935 0.292 5.19 4 44.8 19.5
54 2 2 3 31.47 62.94 0.292 5.19 4 2.5 0.1
55 2 0 -5 31.621 63.242 0.293 5.14 2 6.6 0.2
56 3 1 -2 31.68 63.36 0.294 5.12 4 32.4 10.0
57 3 1 0 31.815 63.631 0.295 5.07 4 14.4 2.0
58 1 3 4 31.913 63.827 0.296 5.04 4 14.6 2.0
59 2 4 -2 32.118 64.235 0.297 4.97 4 59.5 32.8
60 1 5 1 32.207 64.413 0.298 4.94 4 3.0 0.1
61 1 1 5 32.4 64.799 0.3 4.87 4 60.0 32.7
62 1 5 -2 32.689 65.378 0.302 4.78 4 65.4 38.1
63 0 4 4 32.717 65.433 0.302 4.77 4 89.5 71.3
64 2 4 1 32.801 65.601 0.303 4.75 4 48.9 21.2
65 3 1 -3 33.261 66.521 0.307 4.61 4 27.9 6.7
66 1 3 -5 33.356 66.713 0.307 4.58 4 130.8 146.2
67 3 1 1 33.524 67.048 0.309 4.53 4 18.0 2.8
68 2 0 4 33.664 67.328 0.31 4.49 2 148.5 92.4
69 0 0 6 33.988 67.976 0.312 4.4 2 82.4 27.9
70 2 2 -5 34.031 68.061 0.313 4.39 4 1.4 0.0
71 2 4 -3 34.067 68.135 0.313 4.38 4 70.7 40.9
72 1 1 -6 34.146 68.292 0.314 4.36 4 14.6 1.7
73 1 5 2 34.219 68.438 0.314 4.34 4 88.6 63.6
74 1 5 -3 34.997 69.995 0.321 4.15 4 1.4 0.0
75 2 4 2 35.17 70.34 0.322 4.1 4 23.8 4.3
76 3 1 -4 35.858 71.716 0.327 3.95 4 60.2 26.7
77 0 6 0 35.957 71.913 0.328 3.93 2 158.5 92.1
78 3 3 -1 35.958 71.917 0.328 3.93 4 164.6 198.4
79 2 2 4 36.005 72.011 0.329 3.92 4 81.4 48.5
80 3 1 2 36.24 72.48 0.33 3.87 4 73.9 39.4
81 0 2 6 36.32 72.64 0.331 3.85 4 27.1 5.3
82 3 3 -2 36.417 72.834 0.332 3.83 4 79.0 44.6
83 0 6 1 36.478 72.957 0.332 3.82 4 77.5 42.9
84 3 3 0 36.543 73.087 0.333 3.81 4 75.3 40.3
85 2 0 -6 36.756 73.512 0.335 3.77 2 162.8 93.1
86 2 4 -4 37.005 74.011 0.336 3.72 4 10.8 0.8
87 1 3 5 37.092 74.184 0.337 3.7 4 149.0 153.5
88 1 5 3 37.215 74.429 0.338 3.68 4 3.3 0.1
89 0 4 5 37.48 74.959 0.34 3.63 4 31.4 6.7
90 3 3 -3 37.904 75.808 0.343 3.56 4 21.8 3.1
91 0 6 2 38.027 76.054 0.344 3.54 4 14.5 1.4
92 3 3 1 38.153 76.307 0.345 3.52 4 18.6 2.3
93 1 5 -4 38.267 76.535 0.346 3.5 4 45.8 13.7
94 2 4 3 38.496 76.992 0.348 3.46 4 30.7 6.1
95 1 1 6 38.571 77.142 0.349 3.45 4 33.5 7.2
96 1 3 -6 38.744 77.488 0.35 3.43 4 46.2 13.7
97 2 2 -6 39.021 78.042 0.352 3.39 4 42.5 11.4
98 2 0 5 39.096 78.191 0.353 3.38 2 27.1 2.3
99 3 1 -5 39.398 78.796 0.355 3.33 4 49.7 15.4
100 3 1 3 39.891 79.782 0.359 3.27 4 29.7 5.4
101 3 3 -4 40.382 80.765 0.362 3.21 4 72.5 31.4
102 1 1 -7 40.499 80.998 0.363 3.19 4 8.0 0.4
103 0 6 3 40.565 81.129 0.364 3.19 4 70.3 29.4
104 0 0 7 40.707 81.414 0.365 3.17 2 97.5 28.1
105 3 3 2 40.75 81.5 0.365 3.17 4 63.4 23.7
106 2 4 -5 40.867 81.734 0.366 3.15 4 35.1 7.3
107 1 5 4 41.132 82.263 0.368 3.12 4 3.9 0.1
108 2 2 5 41.322 82.644 0.369 3.1 4 51.4 15.3
109 1 5 -5 42.45 84.901 0.377 3.0 4 57.5 18.5
110 2 0 -7 42.629 85.258 0.379 2.98 2 137.3 52.4
111 2 6 -1 42.731 85.462 0.379 2.98 4 44.2 10.9
112 2 4 4 42.735 85.469 0.379 2.97 4 46.2 11.8
113 4 0 -1 42.774 85.548 0.38 2.97 2 55.5 8.5
114 4 0 -2 42.859 85.718 0.38 2.96 2 113.7 35.7
115 0 2 7 42.916 85.832 0.381 2.96 4 47.4 12.4
116 2 6 0 42.938 85.875 0.381 2.96 4 125.2 86.5
117 1 3 6 43.013 86.026 0.381 2.95 4 127.8 90.0
118 0 4 6 43.035 86.07 0.381 2.95 4 3.3 0.1
119 2 6 -2 43.521 87.042 0.385 2.92 4 22.5 2.7
120 4 0 0 43.685 87.371 0.386 2.9 2 27.3 2.0
121 3 3 -5 43.823 87.646 0.387 2.9 4 60.2 19.6
122 3 1 -6 43.849 87.698 0.387 2.89 4 3.8 0.1
123 4 0 -3 43.941 87.881 0.388 2.89 2 112.3 34.0
124 0 6 4 44.064 88.127 0.389 2.88 4 74.5 29.8
125 2 6 1 44.14 88.281 0.389 2.88 4 105.0 59.1
126 3 3 3 44.308 88.616 0.39 2.87 4 64.2 22.0
127 3 1 4 44.455 88.91 0.391 2.86 4 10.1 0.5
128 2 2 -7 44.826 89.653 0.394 2.84 4 78.5 32.6
129 3 5 -1 44.887 89.775 0.394 2.83 4 84.6 37.9
130 1 3 -7 44.907 89.815 0.395 2.83 4 28.4 4.3
131 1 7 0 44.948 89.896 0.395 2.83 4 12.2 0.8
132 4 2 -1 44.971 89.942 0.395 2.83 4 4.9 0.1
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 0 0 1 5.346 10.692 9.60031 1583.3 100.0 100.0 5.6
2 0 2 0 11.287 22.574 4.57 796.4 50.3 49.9 5.6
3 1 1 -1 11.817 23.633 4.36793 697.1 44.0 43.7 5.6
4 0 2 1 12.519 25.039 4.12634 64.7 4.1 4.0 5.6
5 1 1 1 13.464 26.928 3.84156 112.6 7.1 7.0 5.6
6 1 1 -2 14.399 28.798 3.59697 373.5 23.6 23.3 5.6
7 0 0 3 16.231 32.462 3.2001 585.8 37.0 36.4 5.6
8 1 1 2 17.093 34.187 3.04311 445.7 28.1 27.7 5.7
9 1 1 -3 18.349 36.698 2.84134 17.8 1.1 1.1 5.7
10 0 2 3 19.951 39.903 2.62133 213.7 13.5 13.2 5.7
11 1 3 -1 20.14 40.28 2.59782 425.4 26.9 26.3 5.7
12 2 0 0 20.203 40.406 2.59002 215.1 13.6 13.3 5.7
13 1 3 -2 21.845 43.689 2.40386 387.5 24.5 23.8 5.7
14 2 0 1 21.991 43.983 2.38863 231.2 14.6 14.2 5.7
15 2 2 -1 23.104 46.207 2.27948 79.9 5.0 4.9 5.7
16 2 0 -3 23.621 47.243 2.23229 91.5 5.8 5.6 5.7
17 0 4 1 23.727 47.455 2.2229 52.7 3.3 3.2 5.7
18 1 3 2 23.813 47.625 2.2154 170.9 10.8 10.5 5.7
19 1 3 -3 24.783 49.566 2.1338 171.0 10.8 10.4 5.7
20 2 0 2 24.995 49.991 2.11683 145.5 9.2 8.9 5.7
21 2 2 -3 26.483 52.967 2.00579 30.1 1.9 1.8 5.8
22 2 0 -4 27.207 54.414 1.95635 35.8 2.3 2.2 5.8
23 1 3 3 27.454 54.908 1.94011 59.3 3.7 3.6 5.8
24 2 2 2 27.754 55.508 1.92078 46.7 2.9 2.8 5.8
25 1 1 -5 28.365 56.731 1.88271 50.8 3.2 3.1 5.8
26 1 3 -4 28.681 57.363 1.8637 99.3 6.3 6.0 5.8
27 2 0 3 28.945 57.89 1.84817 41.8 2.6 2.5 5.8
28 2 2 -4 29.824 59.648 1.79849 52.8 3.3 3.2 5.8
29 3 1 -1 31.189 62.379 1.7272 49.3 3.1 3.0 5.8
30 1 5 -1 31.421 62.843 1.71573 59.7 3.8 3.6 5.9
31 2 4 0 31.467 62.935 1.71348 19.5 1.2 1.2 5.9
32 2 4 -2 32.118 64.235 1.68239 32.8 2.1 2.0 5.9
33 1 1 5 32.4 64.799 1.66932 32.7 2.1 2.0 5.9
34 0 4 4 32.717 65.433 1.65493 109.4 6.9 6.5 5.9
35 2 4 1 32.801 65.601 1.65116 21.2 1.3 1.3 5.9
36 1 3 -5 33.356 66.713 1.62675 146.2 9.2 8.7 5.9
37 2 0 4 33.664 67.328 1.61362 92.4 5.8 5.5 5.9
38 0 0 6 33.988 67.976 1.60005 27.9 1.8 1.7 5.9
39 2 4 -3 34.067 68.135 1.59678 40.9 2.6 2.4 5.9
40 1 5 2 34.219 68.438 1.59056 63.6 4.0 3.8 5.9
41 3 1 -4 35.858 71.716 1.52695 26.7 1.7 1.6 5.9
42 3 3 -1 35.958 71.917 1.52327 290.5 18.3 17.2 5.9
43 2 2 4 36.005 72.011 1.52155 48.5 3.1 2.9 5.9
44 3 1 2 36.24 72.48 1.51303 39.4 2.5 2.3 5.9
45 3 3 -2 36.417 72.834 1.5067 44.6 2.8 2.6 6.0
46 0 6 1 36.478 72.957 1.50451 42.9 2.7 2.5 6.0
47 3 3 0 36.543 73.087 1.5022 40.3 2.5 2.4 6.0
48 2 0 -6 36.756 73.512 1.49473 93.1 5.9 5.5 6.0
49 1 3 5 37.092 74.184 1.48312 153.5 9.7 9.0 6.0
50 3 3 -4 40.382 80.765 1.38058 31.4 2.0 1.8 6.1
51 0 6 3 40.565 81.129 1.37545 29.4 1.9 1.7 6.1
52 0 0 7 40.707 81.414 1.37147 28.1 1.8 1.6 6.1
53 3 3 2 40.75 81.5 1.37027 23.7 1.5 1.4 6.1
54 1 5 -5 42.45 84.901 1.32522 18.5 1.2 1.1 6.1
55 2 0 -7 42.629 85.258 1.32073 52.4 3.3 3.0 6.1
56 2 4 4 42.735 85.469 1.31809 22.7 1.4 1.3 6.1
57 4 0 -2 42.859 85.718 1.315 35.7 2.3 2.0 6.1
58 2 6 0 42.938 85.875 1.31306 98.9 6.2 5.7 6.1
59 1 3 6 43.013 86.026 1.31121 90.1 5.7 5.2 6.1
60 3 3 -5 43.823 87.646 1.29176 19.7 1.2 1.1 6.2
61 4 0 -3 43.941 87.881 1.28901 34.0 2.1 1.9 6.2
62 0 6 4 44.064 88.127 1.28615 29.8 1.9 1.7 6.2
63 2 6 1 44.14 88.281 1.28437 59.1 3.7 3.4 6.2
64 3 3 3 44.308 88.616 1.28052 22.0 1.4 1.3 6.2
65 2 2 -7 44.826 89.653 1.26881 32.6 2.1 1.8 6.2
66 3 5 -1 44.887 89.775 1.26745 42.1 2.7 2.4 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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