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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MONTESOMMAITE
1, f-zeolites, DF, ZL
(K,Na)(9)Al(9)Si(23)O(64).10H(2)O
Tetragonal * I4(1)/amd Z = 1
*I4(1)/amd
20 .3 .1992
Ref.Str.:
Rouse R.C., Dunn P.J., Grice J.D. et al. (1990)
* Amer. Mineral., 75, 1415-1420
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.141 alpha = 90.0
b = 7.141 beta = 90.0
c = 17.307 gamma = 90.0
Unit cell volume (cub. angs.) = 882.55
Molar volume ( cub.cm/mol.) = 531.59
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.5 0.03 K = 0.54, K = 0.0
2 0.0 0.463 0.09 0.01 Si = 0.7 , Si = 0.3
3 0.0 0.25 0.116 0.01 O = 1.00
4 0.186 0.436 0.875 0.01 O = 1.00
5 0.0 0.0 0.0 0.01 O = 1.00
6 0.0 0.25 0.342 0.01 H(2)O = 0.5 , H(2)O = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.5
2 2 0.0 0.463 0.09
3 3 0.0 0.25 0.116
4 4 0.186 0.436 0.875
5 5 0.0 0.0 0.0
6 6 0.0 0.25 0.342
7 2 0.0 0.537 0.91
8 3 0.0 0.75 0.884
9 4 0.814 0.564 0.125
10 6 0.0 0.75 0.658
11 4 0.814 0.436 0.875
12 4 0.186 0.564 0.125
13 1 0.5 0.0 0.0
14 2 0.5 0.463 0.41
15 3 0.5 0.25 0.384
16 4 0.686 0.436 0.625
17 5 0.5 0.0 0.5
18 6 0.5 0.25 0.158
19 2 0.5 0.537 0.59
20 3 0.5 0.75 0.616
21 4 0.314 0.564 0.375
22 6 0.5 0.75 0.842
23 4 0.314 0.436 0.625
24 4 0.686 0.564 0.375
25 1 0.0 0.5 0.5
26 2 0.0 0.963 0.91
27 4 0.186 0.936 0.125
28 5 0.0 0.5 0.0
29 2 0.0 0.037 0.09
30 4 0.814 0.064 0.875
31 4 0.814 0.936 0.125
32 4 0.186 0.064 0.875
33 1 0.5 0.5 0.0
34 2 0.5 0.963 0.59
35 4 0.686 0.936 0.375
36 5 0.5 0.5 0.5
37 2 0.5 0.037 0.41
38 4 0.314 0.064 0.625
39 4 0.314 0.936 0.375
40 4 0.686 0.064 0.625
41 1 0.75 0.25 0.25
42 1 0.75 0.75 0.75
43 2 0.287 0.25 0.84
44 2 0.213 0.75 0.34
45 3 0.5 0.25 0.866
46 3 0.0 0.75 0.366
47 5 0.75 0.25 0.75
48 5 0.75 0.75 0.25
49 6 0.5 0.25 0.092
50 6 0.0 0.75 0.592
51 2 0.213 0.25 0.66
52 2 0.287 0.75 0.16
53 3 0.0 0.25 0.634
54 3 0.5 0.75 0.134
55 6 0.0 0.25 0.408
56 6 0.5 0.75 0.908
57 1 0.25 0.25 0.25
58 1 0.25 0.75 0.75
59 2 0.787 0.25 0.66
60 2 0.713 0.75 0.16
61 5 0.25 0.25 0.75
62 5 0.25 0.75 0.25
63 2 0.713 0.25 0.84
64 2 0.787 0.75 0.34
X-ray density (g/cm cub.) = 2.26
MU (1/cm) = 109.284 Mass attenuation coefficient (cm**2/g) = 48.325
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 K ,K 3.396 10
3.2657 6
3.2657 6
3.1491 4
3.1491 4
3.1491 4
3.1491 4
2.9267 3
2.3921 6
2.9267 3
2.3921 6
2 Si ,Si 2.268 4
1.5862 3
1.6283 4
1.6283 4
1.5799 5
3 O 3.432 6
2.6866 5
2.6108 4
2.6108 4
2.6108 4
2.6866 5
2.6108 4
4 O 3.432 8
2.6108 3
2.6565 4
3.2221 6
2.5794 5
2.6565 4
2.6108 3
3.2221 6
2.5794 5
5 O 3.432 6
2.6866 3
2.6866 3
2.5794 4
2.5794 4
2.5794 4
2.5794 4
6 H(2)O,H(2)O 3.6 7
3.2221 4
3.2221 4
3.2221 4
3.2221 4
3.5946 3
3.5946 3
1.1423 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 6.701 13.402 0.076 143.92 8 82.2 999.9
2 1 0 3 9.884 19.767 0.111 64.96 8 6.1 2.5
3 1 1 2 10.173 20.346 0.115 61.2 8 52.9 176.2
4 0 0 4 10.255 20.51 0.116 60.19 2 180.6 504.3
5 2 0 0 12.459 24.917 0.14 40.1 4 15.6 5.0
6 2 0 2 13.496 26.992 0.151 33.87 8 190.2 1258.3
7 2 1 1 14.198 28.396 0.159 30.42 16 103.3 666.6
8 1 0 5 14.318 28.635 0.161 29.88 8 124.7 477.3
9 2 1 3 16.003 32.006 0.179 23.53 16 74.1 265.3
10 2 0 4 16.243 32.485 0.182 22.79 8 2.0 0.1
11 2 2 0 17.764 35.528 0.198 18.75 4 137.1 180.9
12 1 1 6 17.911 35.822 0.2 18.42 8 30.7 17.9
13 3 0 1 19.065 38.131 0.212 16.05 8 13.3 2.9
14 2 1 5 19.158 38.316 0.213 15.88 16 84.2 231.5
15 1 0 7 19.25 38.5 0.214 15.71 8 63.5 65.0
16 2 0 6 20.078 40.156 0.223 14.31 8 39.5 23.0
17 3 0 3 20.491 40.983 0.227 13.68 8 6.6 0.6
18 3 1 2 20.642 41.284 0.229 13.45 16 24.5 16.6
19 2 2 4 20.685 41.371 0.229 13.39 8 107.1 157.6
20 0 0 8 20.858 41.716 0.231 13.14 2 187.8 119.0
21 3 1 4 22.629 45.259 0.25 10.94 16 49.1 54.1
22 3 2 1 23.045 46.091 0.254 10.5 16 1.6 0.1
23 3 0 5 23.125 46.249 0.255 10.42 8 12.5 1.7
24 2 1 7 23.204 46.408 0.256 10.34 16 13.4 3.8
25 3 2 3 24.28 48.561 0.267 9.33 16 48.2 44.5
26 1 0 9 24.509 49.017 0.269 9.13 8 69.9 45.8
27 2 0 8 24.602 49.204 0.27 9.05 8 20.8 4.0
28 4 0 0 25.561 51.122 0.28 8.3 4 248.2 262.6
29 3 1 6 25.671 51.342 0.281 8.22 16 46.1 35.8
30 4 0 2 26.139 52.279 0.286 7.89 8 11.8 1.1
31 4 1 1 26.549 53.099 0.29 7.61 16 7.1 0.8
32 3 2 5 26.621 53.242 0.291 7.57 16 48.2 36.2
33 3 0 7 26.692 53.385 0.292 7.52 8 78.5 47.5
34 4 1 3 27.669 55.337 0.301 6.93 16 16.5 3.9
35 3 3 2 27.789 55.578 0.303 6.86 8 118.3 98.7
36 4 0 4 27.824 55.648 0.303 6.84 8 27.9 5.5
37 2 1 9 27.877 55.754 0.304 6.81 16 2.3 0.1
38 2 2 8 27.962 55.925 0.304 6.77 8 0.7 0.0
39 1 1 10 28.066 56.132 0.305 6.71 8 7.1 0.3
40 4 2 0 28.842 57.684 0.313 6.31 8 29.5 5.6
41 4 2 2 29.376 58.752 0.318 6.05 16 120.5 180.7
42 3 1 8 29.543 59.087 0.32 5.98 16 56.7 39.4
43 2 0 10 29.643 59.287 0.321 5.93 8 179.1 195.4
44 4 1 5 29.823 59.645 0.323 5.85 16 50.1 30.1
45 3 2 7 29.889 59.778 0.323 5.82 16 97.6 113.9
46 1 0 11 30.087 60.174 0.325 5.74 8 45.2 12.0
47 4 0 6 30.492 60.984 0.329 5.57 8 25.4 3.7
48 4 2 4 30.944 61.888 0.334 5.39 16 28.3 8.9
49 3 0 9 30.994 61.987 0.334 5.37 8 48.9 13.2
50 3 3 6 31.996 63.991 0.344 5.01 8 48.2 12.0
51 0 0 12 32.282 64.563 0.347 4.91 2 117.2 17.3
52 4 3 1 32.763 65.527 0.351 4.76 16 38.6 14.6
53 5 0 1 32.763 65.527 0.351 4.76 8 41.7 8.5
54 4 1 7 32.889 65.778 0.352 4.72 16 54.1 28.4
55 2 1 11 33.077 66.154 0.354 4.66 16 33.5 10.7
56 4 2 6 33.462 66.923 0.358 4.55 16 19.6 3.6
57 4 3 3 33.753 67.507 0.361 4.47 16 43.0 17.0
58 5 0 3 33.753 67.507 0.361 4.47 8 17.3 1.4
59 5 1 2 33.861 67.721 0.362 4.44 16 60.4 33.2
60 3 2 9 33.939 67.878 0.362 4.42 16 12.7 1.5
61 4 0 8 34.015 68.03 0.363 4.39 8 73.1 24.1
62 3 1 10 34.108 68.215 0.364 4.37 16 64.4 37.2
63 2 0 12 35.17 70.34 0.374 4.1 8 32.2 4.4
64 5 1 4 35.318 70.636 0.375 4.07 16 32.6 8.9
65 5 2 1 35.633 71.265 0.378 4.0 16 99.4 81.2
66 4 3 5 35.693 71.386 0.379 3.99 16 32.6 8.7
67 5 0 5 35.693 71.386 0.379 3.99 8 117.5 56.5
68 3 0 11 35.934 71.869 0.381 3.93 8 94.1 35.8
69 1 0 13 36.055 72.11 0.382 3.91 8 25.7 2.6
70 5 2 3 36.586 73.172 0.387 3.8 16 103.0 82.8
71 4 1 9 36.765 73.531 0.389 3.76 16 28.9 6.5
72 4 2 8 36.839 73.678 0.389 3.75 16 26.2 5.3
73 4 4 0 37.603 75.206 0.396 3.61 4 174.5 56.5
74 5 1 6 37.692 75.384 0.397 3.6 16 18.9 2.6
75 2 2 12 37.958 75.916 0.399 3.55 8 191.7 134.0
76 4 0 10 38.307 76.615 0.402 3.49 8 19.3 1.3
77 5 2 5 38.466 76.932 0.404 3.47 16 62.8 28.1
78 4 3 7 38.525 77.05 0.404 3.46 16 11.1 0.9
79 5 0 7 38.525 77.05 0.404 3.46 8 65.2 15.1
80 3 2 11 38.701 77.402 0.406 3.43 16 59.9 25.3
81 2 1 13 38.818 77.636 0.407 3.42 16 39.0 10.7
82 3 1 12 39.325 78.65 0.411 3.34 16 24.7 4.2
83 5 3 2 39.438 78.875 0.412 3.33 16 67.2 30.9
84 4 4 4 39.467 78.933 0.413 3.32 8 12.2 0.5
85 3 3 10 39.671 79.341 0.414 3.3 8 28.7 2.8
86 1 1 14 39.904 79.807 0.416 3.27 8 6.2 0.1
87 6 0 0 40.331 80.662 0.42 3.21 4 117.1 22.6
88 6 0 2 40.791 81.581 0.424 3.16 8 91.1 26.9
89 5 3 4 40.82 81.639 0.424 3.16 16 69.4 31.3
90 5 1 8 40.935 81.87 0.425 3.15 16 38.9 9.8
91 4 2 10 41.022 82.044 0.426 3.14 16 131.5 111.3
92 6 1 1 41.12 82.24 0.427 3.13 16 5.0 0.2
93 5 2 7 41.236 82.471 0.428 3.11 16 22.3 3.2
94 2 0 14 41.253 82.506 0.428 3.11 8 54.9 9.6
95 4 1 11 41.409 82.817 0.429 3.1 16 29.8 5.6
96 3 0 13 41.524 83.048 0.43 3.08 8 63.5 12.8
97 6 1 3 42.035 84.069 0.435 3.04 16 22.4 3.1
98 6 0 4 42.163 84.326 0.436 3.02 8 92.1 26.4
99 4 3 9 42.207 84.414 0.436 3.02 16 18.6 2.2
100 5 0 9 42.207 84.414 0.436 3.02 8 99.5 30.7
101 1 0 15 42.552 85.104 0.439 2.99 8 22.7 1.6
102 6 2 0 43.017 86.034 0.443 2.95 8 110.1 36.8
103 5 3 6 43.103 86.206 0.444 2.95 16 57.7 20.1
104 4 0 12 43.361 86.722 0.446 2.93 8 131.7 52.1
105 6 2 2 43.472 86.943 0.447 2.92 16 17.2 1.8
106 5 4 1 43.798 87.596 0.449 2.9 16 15.1 1.4
107 6 1 5 43.855 87.711 0.45 2.89 16 4.3 0.1
108 3 2 13 44.199 88.398 0.453 2.87 16 20.8 2.5
109 6 0 6 44.438 88.875 0.454 2.86 8 4.2 0.1
110 5 4 3 44.706 89.413 0.457 2.84 16 47.5 13.2
111 6 2 4 44.834 89.669 0.458 2.84 16 26.7 4.2
112 5 2 9 44.878 89.756 0.458 2.83 16 27.9 4.5
113 4 4 8 44.949 89.898 0.459 2.83 8 64.1 11.9
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 6.701 13.402 6.60117 999.9 79.5 80.2 5.6
2 1 1 2 10.173 20.346 4.36126 176.2 14.0 14.1 5.6
3 0 0 4 10.255 20.51 4.32675 504.3 40.1 40.3 5.6
4 2 0 2 13.496 26.992 3.30058 1258.3 100.0 100.0 5.6
5 2 1 1 14.198 28.396 3.14053 666.6 53.0 52.9 5.6
6 1 0 5 14.318 28.635 3.11477 477.3 37.9 37.9 5.6
7 2 1 3 16.003 32.006 2.79402 265.3 21.1 21.0 5.6
8 2 2 0 17.764 35.528 2.52472 180.9 14.4 14.3 5.7
9 1 1 6 17.911 35.822 2.50464 17.9 1.4 1.4 5.7
10 2 1 5 19.158 38.316 2.34717 231.5 18.4 18.2 5.7
11 1 0 7 19.25 38.5 2.33636 65.0 5.2 5.1 5.7
12 2 0 6 20.078 40.156 2.24378 23.0 1.8 1.8 5.7
13 3 1 2 20.642 41.284 2.18501 16.6 1.3 1.3 5.7
14 2 2 4 20.685 41.371 2.18063 157.6 12.5 12.4 5.7
15 0 0 8 20.858 41.716 2.16337 119.0 9.5 9.3 5.7
16 3 1 4 22.629 45.259 2.00193 54.1 4.3 4.2 5.7
17 3 2 3 24.28 48.561 1.87324 44.5 3.5 3.5 5.7
18 1 0 9 24.509 49.017 1.85685 45.8 3.6 3.6 5.7
19 4 0 0 25.561 51.122 1.78525 262.6 20.9 20.4 5.8
20 3 1 6 25.671 51.342 1.77811 35.8 2.8 2.8 5.8
21 3 2 5 26.621 53.242 1.71905 36.2 2.9 2.8 5.8
22 3 0 7 26.692 53.385 1.71478 47.5 3.8 3.7 5.8
23 3 3 2 27.789 55.578 1.65219 98.7 7.8 7.6 5.8
24 4 2 2 29.376 58.752 1.57027 180.7 14.4 13.9 5.8
25 3 1 8 29.543 59.087 1.56218 39.4 3.1 3.0 5.8
26 2 0 10 29.643 59.287 1.55739 195.4 15.5 15.0 5.8
27 4 1 5 29.823 59.645 1.54888 30.1 2.4 2.3 5.8
28 3 2 7 29.889 59.778 1.54576 113.9 9.1 8.7 5.8
29 3 0 9 30.994 61.987 1.49585 13.2 1.0 1.0 5.8
30 0 0 12 32.282 64.563 1.44225 17.3 1.4 1.3 5.9
31 4 3 1 32.763 65.527 1.42336 23.1 1.8 1.8 5.9
32 4 1 7 32.889 65.778 1.41853 28.4 2.3 2.2 5.9
33 4 3 3 33.753 67.507 1.38635 18.3 1.5 1.4 5.9
34 5 1 2 33.861 67.721 1.38248 33.2 2.6 2.5 5.9
35 4 0 8 34.015 68.03 1.37695 24.1 1.9 1.8 5.9
36 3 1 10 34.108 68.215 1.37366 37.2 3.0 2.8 5.9
37 5 2 1 35.633 71.265 1.32218 81.2 6.4 6.1 5.9
38 5 0 5 35.693 71.386 1.32023 65.2 5.2 4.9 5.9
39 3 0 11 35.934 71.869 1.31255 35.8 2.8 2.7 5.9
40 5 2 3 36.586 73.172 1.29235 82.8 6.6 6.2 6.0
41 4 4 0 37.603 75.206 1.26236 56.5 4.5 4.2 6.0
42 2 2 12 37.958 75.916 1.25232 134.0 10.7 10.0 6.0
43 5 2 5 38.466 76.932 1.23829 28.1 2.2 2.1 6.0
44 5 0 7 38.525 77.05 1.2367 15.1 1.2 1.1 6.0
45 3 2 11 38.701 77.402 1.23195 25.3 2.0 1.9 6.0
46 5 3 2 39.438 78.875 1.21259 31.4 2.5 2.3 6.0
47 6 0 0 40.331 80.662 1.19017 22.6 1.8 1.7 6.1
48 5 3 4 40.82 81.639 1.17838 58.2 4.6 4.3 6.1
49 4 2 10 41.022 82.044 1.17358 111.3 8.8 8.2 6.1
50 2 0 14 41.253 82.506 1.16818 12.8 1.0 0.9 6.1
51 3 0 13 41.524 83.048 1.16192 12.8 1.0 0.9 6.1
52 6 0 4 42.163 84.326 1.14754 26.4 2.1 1.9 6.1
53 5 0 9 42.207 84.414 1.14657 32.9 2.6 2.4 6.1
54 6 2 0 43.017 86.034 1.12909 36.8 2.9 2.7 6.1
55 5 3 6 43.103 86.206 1.12728 20.1 1.6 1.5 6.1
56 4 0 12 43.361 86.722 1.12189 52.1 4.1 3.8 6.1
57 5 4 3 44.706 89.413 1.09496 13.2 1.0 1.0 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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