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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KALSILITE
2, analogue
Na[BSiO(4)]
Hexagonal P 6(3) Z = 6
R =0.063 NR =292
16 .12 .1993
Ref.Str.:
Sokolova Ye.V., Khomaykov A.P. (1991)
* Dokl. Akad. Nauk SSSR, 319, 4, 879-883
Reserv:
R = R(hkl) D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.035 alpha = 90.0
b = 8.035 beta = 90.0
c = 7.703 gamma = 120.0
Unit cell volume (cub. angs.) = 430.69
Molar volume ( cub.cm/mol.) = 43.24
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3146 0.3393 0.0178 0.69 Si = 1.00
2 0.0 0.0 0.232 1.0 Na = 1.00
3 0.3333 0.6667 0.699 3.0 Na = 1.00
4 0.3333 0.6667 0.27 1.9 Na = 1.00
5 0.311 0.34 0.391 2.4 B = 1.00
6 0.071 0.541 0.47 0.3 O = 1.00
7 0.138 0.252 0.474 1.5 O = 1.00
8 0.271 0.371 0.221 0.4 O = 1.00
9 0.19 0.396 0.893 0.7 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3146 0.3393 0.0178
2 2 0.0 0.0 0.232
3 3 0.3333 0.6667 0.699
4 4 0.3333 0.6667 0.27
5 5 0.311 0.34 0.391
6 6 0.071 0.541 0.47
7 7 0.138 0.252 0.474
8 8 0.271 0.371 0.221
9 9 0.19 0.396 0.893
10 1 0.6607 0.9753 0.0178
11 1 0.0247 0.6854 0.0178
12 5 0.66 0.971 0.391
13 5 0.029 0.689 0.391
14 6 0.459 0.53 0.47
15 6 0.47 0.929 0.47
16 7 0.748 0.886 0.474
17 7 0.114 0.862 0.474
18 8 0.629 0.9 0.221
19 8 0.1 0.729 0.221
20 9 0.604 0.794 0.893
21 9 0.206 0.81 0.893
22 1 0.6854 0.6607 0.5178
23 2 0.0 0.0 0.732
24 3 0.6667 0.3333 0.199
25 4 0.6667 0.3333 0.77
26 5 0.689 0.66 0.891
27 6 0.929 0.459 0.97
28 7 0.862 0.748 0.974
29 8 0.729 0.629 0.721
30 9 0.81 0.604 0.393
31 1 0.3393 0.0247 0.5178
32 1 0.9753 0.3146 0.5178
33 5 0.34 0.029 0.891
34 5 0.971 0.311 0.891
35 6 0.541 0.47 0.97
36 6 0.53 0.071 0.97
37 7 0.252 0.114 0.974
38 7 0.886 0.138 0.974
39 8 0.371 0.1 0.721
40 8 0.9 0.271 0.721
41 9 0.396 0.206 0.393
42 9 0.794 0.19 0.393
X-ray density (g/cm cub.) = 2.91
MU (1/cm) = 72.98 Mass attenuation coefficient (cm**2/g) = 25.07
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Si 2.1 4
1.6513 8
1.6094 9
1.624 6
1.6532 7
2 Na 2.808 9
2.5611 7
2.6728 8
2.5611 7
2.5611 7
2.6728 8
2.6729 8
2.6521 7
2.6521 7
2.6522 7
3 Na 2.808 6
2.5387 6
2.4053 9
2.5393 6
2.5387 6
2.4053 9
2.4047 9
4 Na 2.808 6
2.3889 6
2.202 8
2.3895 6
2.3889 6
2.2017 8
2.2012 8
5 B 1.872 4
1.3631 7
1.4001 8
1.5164 6
1.5366 9
6 O 3.264 9
2.6331 7
3.2128 8
3.1627 6
3.1627 6
2.4252 7
2.3797 8
2.4633 9
2.7114 8
2.6425 9
7 O 3.264 8
2.6331 6
2.1983 8
2.4252 6
3.0419 7
3.0419 7
2.7555 8
2.3642 9
2.6269 9
8 O 3.264 7
3.2128 6
2.1983 7
2.6416 9
2.3797 6
2.7114 6
2.7554 7
2.4193 9
9 O 3.264 6
2.6416 8
2.4633 6
2.6424 6
2.6268 7
2.3643 7
2.4194 8
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 0 6.355 12.711 0.072 160.25 6 5.0 12.9
2 1 0 1 8.579 17.158 0.097 86.94 12 8.6 41.2
3 1 1 0 11.054 22.108 0.124 51.51 6 27.8 128.9
4 0 0 2 11.537 23.073 0.13 47.11 2 82.9 349.3
5 1 1 1 12.488 24.977 0.14 39.9 12 59.5 914.8
6 2 0 0 12.791 25.582 0.144 37.94 6 12.3 18.6
7 1 0 2 13.214 26.428 0.148 35.42 12 3.7 3.1
8 2 0 1 14.059 28.119 0.158 31.06 12 18.9 71.5
9 1 1 2 16.084 32.169 0.18 23.27 12 78.1 918.0
10 1 2 0 17.03 34.06 0.19 20.56 6 24.9 41.4
11 2 1 0 17.03 34.06 0.19 20.56 6 40.5 108.9
12 2 0 2 17.358 34.717 0.194 19.72 12 15.1 29.2
13 1 2 1 18.028 36.055 0.201 18.16 12 5.6 3.7
14 2 1 1 18.028 36.055 0.201 18.16 12 6.3 4.6
15 1 0 3 18.649 37.297 0.208 16.85 12 16.1 28.2
16 3 0 0 19.396 38.791 0.216 15.45 6 78.4 306.9
17 3 0 1 20.293 40.585 0.225 13.98 12 64.0 370.7
18 1 2 2 20.772 41.543 0.23 13.27 12 22.8 44.5
19 2 1 2 20.772 41.543 0.23 13.27 12 24.3 50.9
20 1 1 3 20.856 41.713 0.231 13.15 12 38.5 126.1
21 2 0 3 21.891 43.782 0.242 11.79 12 40.6 125.7
22 2 2 0 22.548 45.097 0.249 11.03 6 53.1 100.6
23 3 0 2 22.809 45.618 0.252 10.75 12 36.9 94.7
24 2 2 1 23.346 46.692 0.257 10.2 12 41.7 114.7
25 1 3 0 23.523 47.046 0.259 10.03 6 23.6 18.0
26 3 1 0 23.523 47.046 0.259 10.03 6 34.5 38.6
27 0 0 4 23.578 47.155 0.26 9.97 2 116.6 146.2
28 1 3 1 24.296 48.593 0.267 9.32 12 31.1 58.2
29 3 1 1 24.296 48.593 0.267 9.32 12 2.3 0.3
30 1 0 4 24.521 49.042 0.269 9.12 12 9.6 5.4
31 1 2 3 24.787 49.575 0.272 8.9 12 14.3 11.7
32 2 1 3 24.787 49.575 0.272 8.9 12 14.0 11.3
33 2 2 2 25.625 51.25 0.281 8.25 12 39.3 82.4
34 4 0 0 26.282 52.563 0.287 7.79 6 4.7 0.6
35 1 1 4 26.332 52.664 0.288 7.76 12 5.1 1.3
36 1 3 2 26.515 53.029 0.29 7.64 12 2.2 0.2
37 3 1 2 26.515 53.029 0.29 7.64 12 9.7 4.6
38 3 0 3 26.585 53.17 0.29 7.59 12 43.0 90.7
39 4 0 1 26.996 53.993 0.295 7.33 12 18.9 17.0
40 2 0 4 27.205 54.41 0.297 7.2 12 17.3 13.9
41 2 3 0 28.85 57.699 0.313 6.3 6 1.1 0.0
42 3 2 0 28.85 57.699 0.313 6.3 6 23.7 11.4
43 4 0 2 29.069 58.137 0.315 6.2 12 7.2 2.1
44 2 2 3 29.135 58.27 0.316 6.17 12 40.8 66.4
45 2 3 1 29.523 59.045 0.32 5.98 12 18.4 13.1
46 3 2 1 29.523 59.045 0.32 5.98 12 32.9 41.8
47 1 2 4 29.719 59.438 0.322 5.9 12 28.3 30.6
48 2 1 4 29.719 59.438 0.322 5.9 12 11.0 4.6
49 1 3 3 29.953 59.906 0.324 5.79 12 22.8 19.5
50 3 1 3 29.953 59.906 0.324 5.79 12 14.9 8.3
51 1 4 0 30.482 60.965 0.329 5.57 6 6.5 0.8
52 4 1 0 30.482 60.965 0.329 5.57 6 6.0 0.6
53 1 0 5 30.803 61.607 0.332 5.44 12 29.3 30.2
54 1 4 1 31.134 62.267 0.336 5.32 12 56.4 109.2
55 4 1 1 31.134 62.267 0.336 5.32 12 9.7 3.3
56 3 0 4 31.324 62.648 0.337 5.25 12 54.6 101.2
57 2 3 2 31.488 62.976 0.339 5.19 12 9.1 2.8
58 3 2 2 31.488 62.976 0.339 5.19 12 4.8 0.8
59 4 0 3 32.333 64.666 0.347 4.89 12 26.0 21.5
60 1 1 5 32.377 64.754 0.348 4.88 12 55.0 95.4
61 1 4 2 33.043 66.087 0.354 4.67 12 61.2 113.1
62 4 1 2 33.043 66.087 0.354 4.67 12 35.1 37.2
63 2 0 5 33.148 66.297 0.355 4.64 12 15.9 7.6
64 5 0 0 33.606 67.212 0.359 4.51 6 12.8 2.4
65 2 2 4 33.649 67.299 0.36 4.5 12 32.1 30.0
66 5 0 1 34.225 68.45 0.365 4.34 12 21.0 12.3
67 1 3 4 34.406 68.812 0.367 4.29 12 4.3 0.5
68 3 1 4 34.406 68.812 0.367 4.29 12 28.5 22.5
69 2 3 3 34.623 69.245 0.369 4.24 12 24.9 17.0
70 3 2 3 34.623 69.245 0.369 4.24 12 14.2 5.5
71 3 3 0 35.113 70.226 0.373 4.12 6 93.5 116.5
72 1 2 5 35.412 70.824 0.376 4.05 12 13.0 4.4
73 2 1 5 35.412 70.824 0.376 4.05 12 14.4 5.4
74 3 3 1 35.72 71.439 0.379 3.98 12 6.8 1.2
75 2 4 0 35.856 71.712 0.38 3.95 6 40.1 20.6
76 4 2 0 35.856 71.712 0.38 3.95 6 6.0 0.5
77 5 0 2 36.051 72.102 0.382 3.91 12 19.5 9.6
78 1 4 3 36.11 72.22 0.383 3.9 12 41.8 44.0
79 4 1 3 36.11 72.22 0.383 3.9 12 44.7 50.4
80 2 4 1 36.457 72.914 0.386 3.83 12 9.8 2.4
81 4 2 1 36.457 72.914 0.386 3.83 12 9.6 2.3
82 4 0 4 36.634 73.268 0.387 3.79 12 4.1 0.4
83 0 0 6 36.869 73.738 0.389 3.74 2 41.0 6.8
84 3 0 5 36.886 73.772 0.39 3.74 12 16.4 6.5
85 3 3 2 37.515 75.03 0.395 3.63 12 39.0 35.7
86 1 0 6 37.597 75.195 0.396 3.61 12 6.5 1.0
87 1 5 0 38.049 76.097 0.4 3.54 6 3.6 0.1
88 5 1 0 38.049 76.097 0.4 3.54 6 28.8 9.5
89 2 4 2 38.24 76.479 0.402 3.51 12 9.4 2.0
90 4 2 2 38.24 76.479 0.402 3.51 12 13.2 3.9
91 1 5 1 38.637 77.275 0.405 3.44 12 1.5 0.1
92 5 1 1 38.637 77.275 0.405 3.44 12 6.9 1.1
93 2 3 4 38.81 77.621 0.407 3.42 12 13.1 3.8
94 3 2 4 38.81 77.621 0.407 3.42 12 3.1 0.2
95 5 0 3 39.017 78.034 0.409 3.39 12 6.5 0.9
96 1 1 6 39.041 78.082 0.409 3.38 12 24.5 13.2
97 2 2 5 39.058 78.116 0.409 3.38 12 38.0 31.7
98 2 0 6 39.757 79.513 0.415 3.29 12 13.8 4.0
99 1 3 5 39.773 79.547 0.415 3.28 12 23.2 11.4
100 3 1 5 39.773 79.547 0.415 3.28 12 11.3 2.7
101 1 4 4 40.241 80.482 0.419 3.23 12 14.5 4.4
102 4 1 4 40.241 80.482 0.419 3.23 12 11.3 2.7
103 1 5 2 40.388 80.777 0.421 3.21 12 19.0 7.5
104 5 1 2 40.388 80.777 0.421 3.21 12 9.2 1.8
105 3 3 3 40.445 80.891 0.421 3.2 12 3.0 0.2
106 2 4 3 41.155 82.31 0.427 3.12 12 3.7 0.3
107 4 2 3 41.155 82.31 0.427 3.12 12 11.7 2.8
108 6 0 0 41.619 83.238 0.431 3.07 6 42.4 17.9
109 1 2 6 41.886 83.772 0.433 3.05 12 20.9 8.7
110 2 1 6 41.886 83.772 0.433 3.05 12 35.5 24.9
111 4 0 5 41.903 83.805 0.434 3.05 12 16.8 5.6
112 6 0 1 42.195 84.391 0.436 3.02 12 23.7 11.0
113 3 4 0 42.325 84.65 0.437 3.01 6 12.4 1.5
114 4 3 0 42.325 84.65 0.437 3.01 6 4.2 0.2
115 3 4 1 42.9 85.8 0.442 2.96 12 8.5 1.4
116 4 3 1 42.9 85.8 0.442 2.96 12 20.2 7.8
117 5 0 4 43.07 86.139 0.443 2.95 12 27.0 13.9
118 1 5 3 43.272 86.544 0.445 2.93 12 16.8 5.4
119 5 1 3 43.272 86.544 0.445 2.93 12 8.1 1.2
120 3 0 6 43.295 86.59 0.445 2.93 12 42.8 34.8
121 2 5 0 43.733 87.466 0.449 2.9 6 11.8 1.3
122 5 2 0 43.733 87.466 0.449 2.9 6 3.0 0.1
123 6 0 2 43.918 87.837 0.45 2.89 12 11.6 2.5
124 2 3 5 44.015 88.029 0.451 2.88 12 32.4 19.6
125 3 2 5 44.015 88.029 0.451 2.88 12 44.4 36.8
126 2 5 1 44.306 88.612 0.453 2.87 12 39.9 29.5
127 5 2 1 44.306 88.612 0.453 2.87 12 15.8 4.6
128 3 3 4 44.475 88.95 0.455 2.86 12 42.1 32.8
129 3 4 2 44.621 89.242 0.456 2.85 12 11.6 2.5
130 4 3 2 44.621 89.242 0.456 2.85 12 9.4 1.6
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 0 6.355 12.711 6.95851 12.9 1.4 1.4 5.6
2 1 0 1 8.579 17.158 5.16361 41.2 4.5 4.5 5.6
3 1 1 0 11.054 22.108 4.0175 128.9 14.0 14.1 5.6
4 0 0 2 11.537 23.073 3.8515 349.3 38.0 38.3 5.6
5 1 1 1 12.488 24.977 3.56213 914.8 99.7 100.2 5.6
6 2 0 0 12.791 25.582 3.47926 18.6 2.0 2.0 5.6
7 2 0 1 14.059 28.119 3.17082 71.5 7.8 7.8 5.6
8 1 1 2 16.084 32.169 2.78026 918.0 100.0 100.0 5.6
9 2 1 0 17.03 34.06 2.63007 150.2 16.4 16.3 5.7
10 2 0 2 17.358 34.717 2.5818 29.2 3.2 3.2 5.7
11 1 0 3 18.649 37.297 2.4089 28.2 3.1 3.1 5.7
12 3 0 0 19.396 38.791 2.3195 306.9 33.4 33.2 5.7
13 3 0 1 20.293 40.585 2.221 370.7 40.4 40.1 5.7
14 2 1 2 20.772 41.543 2.17197 95.3 10.4 10.3 5.7
15 1 1 3 20.856 41.713 2.16354 126.1 13.7 13.6 5.7
16 2 0 3 21.891 43.782 2.06598 125.7 13.7 13.5 5.7
17 2 2 0 22.548 45.097 2.00875 100.6 11.0 10.8 5.7
18 3 0 2 22.809 45.618 1.987 94.7 10.3 10.2 5.7
19 2 2 1 23.346 46.692 1.94375 114.7 12.5 12.3 5.7
20 3 1 0 23.523 47.046 1.92994 56.6 6.2 6.1 5.7
21 0 0 4 23.578 47.155 1.92575 146.2 15.9 15.7 5.7
22 1 3 1 24.296 48.593 1.87208 58.5 6.4 6.3 5.7
23 1 2 3 24.787 49.575 1.83728 23.1 2.5 2.5 5.7
24 2 2 2 25.625 51.25 1.78107 82.4 9.0 8.8 5.8
25 3 0 3 26.585 53.17 1.7212 90.7 9.9 9.7 5.8
26 4 0 1 26.996 53.993 1.69689 17.0 1.9 1.8 5.8
27 2 0 4 27.205 54.41 1.68488 13.9 1.5 1.5 5.8
28 3 2 0 28.85 57.699 1.59639 11.4 1.2 1.2 5.8
29 2 2 3 29.135 58.27 1.58212 66.4 7.2 7.0 5.8
30 3 2 1 29.523 59.045 1.56318 54.9 6.0 5.8 5.8
31 1 2 4 29.719 59.438 1.55377 35.3 3.8 3.7 5.8
32 1 3 3 29.953 59.906 1.54275 27.8 3.0 2.9 5.8
33 1 0 5 30.803 61.607 1.50418 30.2 3.3 3.2 5.8
34 1 4 1 31.134 62.267 1.4898 112.5 12.3 11.8 5.8
35 3 0 4 31.324 62.648 1.48165 101.2 11.0 10.6 5.8
36 4 0 3 32.333 64.666 1.44021 21.5 2.3 2.3 5.9
37 1 1 5 32.377 64.754 1.43846 95.4 10.4 10.0 5.9
38 1 4 2 33.043 66.087 1.41265 150.3 16.4 15.7 5.9
39 2 2 4 33.649 67.299 1.39013 30.0 3.3 3.1 5.9
40 5 0 1 34.225 68.45 1.36953 12.3 1.3 1.3 5.9
41 3 1 4 34.406 68.812 1.36319 22.5 2.5 2.3 5.9
42 2 3 3 34.623 69.245 1.35573 22.6 2.5 2.3 5.9
43 3 3 0 35.113 70.226 1.33917 116.5 12.7 12.1 5.9
44 2 1 5 35.412 70.824 1.32933 9.8 1.1 1.0 5.9
45 2 4 0 35.856 71.712 1.31504 21.0 2.3 2.2 5.9
46 5 0 2 36.051 72.102 1.30888 9.6 1.0 1.0 5.9
47 4 1 3 36.11 72.22 1.30702 94.4 10.3 9.8 5.9
48 0 0 6 36.869 73.738 1.28383 13.3 1.5 1.4 6.0
49 3 3 2 37.515 75.03 1.26489 35.7 3.9 3.7 6.0
50 5 1 0 38.049 76.097 1.24979 9.5 1.0 1.0 6.0
51 2 2 5 39.058 78.116 1.22247 44.8 4.9 4.6 6.0
52 1 3 5 39.773 79.547 1.20403 18.2 2.0 1.9 6.0
53 1 5 2 40.388 80.777 1.18877 9.3 1.0 0.9 6.1
54 6 0 0 41.619 83.238 1.15975 17.9 1.9 1.8 6.1
55 2 1 6 41.886 83.772 1.15372 39.1 4.3 3.9 6.1
56 6 0 1 42.195 84.391 1.14683 11.0 1.2 1.1 6.1
57 4 3 1 42.9 85.8 1.13156 9.2 1.0 0.9 6.1
58 5 0 4 43.07 86.139 1.12798 13.9 1.5 1.4 6.1
59 3 0 6 43.295 86.59 1.12325 41.4 4.5 4.1 6.1
60 3 2 5 44.015 88.029 1.10857 56.4 6.1 5.6 6.2
61 2 5 1 44.306 88.612 1.10278 34.2 3.7 3.4 6.2
62 3 3 4 44.475 88.95 1.09946 32.8 3.6 3.3 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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