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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SOGDIANITE
3, t-osumilite, f-sogdianite
Zr(2)KLi(3)[Si(12)O(30)]
Hexagonal P 6/mcc Z = 2
R =0.02 NR =576
5 .6 .1902
Ref.Str.:
E.V. Sokolova E.V., F.C. Hawthorne (2000)
* Canad. Mineral., 38, 853-859
Reserv:
[Zr(1.98)Hf(0.02)][K(0.99)Na(0.01)]Li(2.97)*
[Si(12.01)O(30)]. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.124 alpha = 90.0
b = 10.124 beta = 90.0
c = 14.3198 gamma = 120.0
Unit cell volume (cub. angs.) = 1271.08
Molar volume ( cub.cm/mol.) = 382.81
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3333 0.6667 0.25 0.0 Zr = 1.00
2 0.0 0.0 0.25 0.0 K = 1.00
3 0.1118 0.3513 0.1094 0.0 Si = 1.00
4 0.0 0.5 0.25 0.0 Li = 1.00
5 0.1246 0.3911 0.0 0.0 O = 1.00
6 0.2179 0.2779 0.1348 0.0 O = 1.00
7 0.1565 0.4983 0.1717 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3333 0.6667 0.25
2 2 0.0 0.0 0.25
3 3 0.1118 0.3513 0.1094
4 4 0.0 0.5 0.25
5 5 0.1246 0.3911 0.0
6 6 0.2179 0.2779 0.1348
7 7 0.1565 0.4983 0.1717
8 3 0.6487 0.7605 0.1094
9 3 0.2395 0.8882 0.1094
10 4 0.5 0.5 0.25
11 4 0.5 0.0 0.25
12 5 0.6089 0.7335 0.0
13 5 0.2665 0.8754 0.0
14 6 0.7221 0.94 0.1348
15 6 0.06 0.7821 0.1348
16 7 0.5017 0.6582 0.1717
17 7 0.3418 0.8435 0.1717
18 1 0.6667 0.3333 0.25
19 3 0.8882 0.6487 0.1094
20 5 0.8754 0.6089 0.0
21 6 0.7821 0.7221 0.1348
22 7 0.8435 0.5017 0.1717
23 3 0.3513 0.2395 0.1094
24 3 0.7605 0.1118 0.1094
25 5 0.3911 0.2665 0.0
26 5 0.7335 0.1246 0.0
27 6 0.2779 0.06 0.1348
28 6 0.94 0.2179 0.1348
29 7 0.4983 0.3418 0.1717
30 7 0.6582 0.1565 0.1717
31 1 0.3333 0.6666 0.75
32 2 0.0 0.0 0.75
33 3 0.1118 0.7605 0.6094
34 4 0.0 0.5 0.75
35 5 0.1246 0.7335 0.5
36 6 0.2179 0.94 0.6348
37 7 0.1565 0.6582 0.6717
38 3 0.6487 0.8882 0.6094
39 3 0.2395 0.3513 0.6094
40 4 0.5 0.0 0.75
41 4 0.5 0.5 0.75
42 5 0.6089 0.8754 0.5
43 5 0.2665 0.3911 0.5
44 6 0.7221 0.7821 0.6348
45 6 0.06 0.2779 0.6348
46 7 0.5017 0.8435 0.6717
47 7 0.3418 0.4983 0.6717
48 1 0.6667 0.3334 0.75
49 3 0.8882 0.2395 0.6094
50 5 0.8754 0.2665 0.5
51 6 0.7821 0.06 0.6348
52 7 0.8435 0.3418 0.6717
53 3 0.3513 0.1118 0.6094
54 3 0.7605 0.6487 0.6094
55 5 0.3911 0.1246 0.5
56 5 0.7335 0.6089 0.5
57 6 0.2779 0.2179 0.6348
58 6 0.94 0.7221 0.6348
59 7 0.4983 0.1565 0.6717
60 7 0.6582 0.5017 0.6717
61 3 0.1118 0.3513 0.8906
62 6 0.2179 0.2779 0.8652
63 7 0.1565 0.4983 0.8283
64 3 0.6487 0.7605 0.8906
65 3 0.2395 0.8882 0.8906
66 6 0.7221 0.94 0.8652
67 6 0.06 0.7821 0.8652
68 7 0.5017 0.6582 0.8283
69 7 0.3418 0.8435 0.8283
70 3 0.8882 0.6487 0.8906
71 6 0.7821 0.7221 0.8652
72 7 0.8435 0.5017 0.8283
73 3 0.3513 0.2395 0.8906
74 3 0.7605 0.1118 0.8906
75 6 0.2779 0.06 0.8652
76 6 0.94 0.2179 0.8652
77 7 0.4983 0.3418 0.8283
78 7 0.6582 0.1565 0.8283
79 3 0.1118 0.7605 0.3906
80 6 0.2179 0.94 0.3652
81 7 0.1565 0.6582 0.3283
82 3 0.6487 0.8882 0.3906
83 3 0.2395 0.3513 0.3906
84 6 0.7221 0.7821 0.3652
85 6 0.06 0.2779 0.3652
86 7 0.5017 0.8435 0.3283
87 7 0.3418 0.4983 0.3283
88 3 0.8882 0.2395 0.3906
89 6 0.7821 0.06 0.3652
90 7 0.8435 0.3418 0.3283
91 3 0.3513 0.1118 0.3906
92 3 0.7605 0.6487 0.3906
93 6 0.2779 0.2179 0.3652
94 6 0.94 0.7221 0.3652
95 7 0.4983 0.1565 0.3283
96 7 0.6582 0.5017 0.3283
X-ray density (g/cm cub.) = 2.77
MU (1/cm) = 229.39 Mass attenuation coefficient (cm**2/g) = 82.902
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zr 2.616 6
2.0775 7
2.078 7
2.0771 7
2.0771 7
2.0775 7
2.0779 7
2 K 3.228 12
3.0491 6
3.049 6
3.0491 6
3.0491 6
3.049 6
3.0491 6
3.0491 6
3.049 6
3.0491 6
3.0491 6
3.049 6
3.0491 6
3 Si 2.1 4
1.6066 5
1.6237 6
1.5944 7
1.6225 6
4 Li 2.448 4
1.9481 7
1.9481 7
1.9481 7
1.9481 7
5 O 3.264 6
2.6484 6
2.6414 7
2.6489 6
2.6484 6
2.6414 7
2.6489 6
6 O 3.264 6
2.6484 5
2.6517 7
2.6488 5
2.5642 6
2.5644 6
2.6305 7
7 O 3.264 8
2.6414 5
2.6517 6
3.0293 7
3.0293 7
3.1862 7
2.6306 6
2.7657 7
2.9237 7
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 0 5.855 11.711 0.057 189.19 6 28.9 58.5
2 0 0 2 7.177 14.353 0.07 125.19 2 173.8 468.1
3 1 0 2 9.282 18.564 0.09 73.95 12 69.3 264.0
4 1 1 0 10.178 20.355 0.099 61.14 6 3.9 0.3
5 2 0 0 11.773 23.546 0.114 45.16 6 204.8 703.1
6 1 1 2 12.498 24.996 0.121 39.84 12 219.2 1422.4
7 2 0 2 13.842 27.684 0.134 32.1 12 13.3 4.2
8 0 0 4 14.469 28.938 0.14 29.21 2 201.4 146.7
9 1 0 4 15.657 31.314 0.151 24.67 12 91.8 154.4
10 2 1 0 15.659 31.318 0.151 24.66 12 23.4 10.0
11 2 1 1 16.084 32.168 0.155 23.27 24 140.8 685.1
12 2 1 2 17.303 34.606 0.166 19.86 24 70.4 146.3
13 1 1 4 17.82 35.639 0.171 18.62 12 258.4 923.4
14 3 0 0 17.822 35.643 0.171 18.62 6 146.3 148.0
15 2 0 4 18.819 37.638 0.18 16.52 12 88.2 95.4
16 2 1 3 19.183 38.366 0.184 15.83 24 58.5 80.4
17 3 0 2 19.303 38.607 0.185 15.62 12 123.9 178.2
18 2 2 0 20.696 41.391 0.198 13.38 6 211.4 222.0
19 2 1 4 21.58 43.161 0.206 12.18 24 32.8 19.4
20 3 1 0 21.582 43.164 0.206 12.18 12 55.9 28.3
21 3 1 1 21.907 43.814 0.209 11.77 24 49.0 41.9
22 0 0 6 22.011 44.021 0.21 11.65 2 45.8 3.0
23 2 2 2 22.014 44.028 0.21 11.65 12 98.9 84.6
24 1 0 6 22.856 45.712 0.217 10.7 12 2.1 0.0
25 3 1 2 22.859 45.718 0.217 10.7 24 19.2 5.8
26 3 0 4 23.272 46.543 0.221 10.27 12 131.3 131.5
27 4 0 0 24.084 48.168 0.228 9.5 6 57.2 11.6
28 2 1 5 24.38 48.76 0.231 9.24 24 3.0 0.1
29 3 1 3 24.382 48.763 0.231 9.24 24 79.9 87.6
30 1 1 6 24.478 48.956 0.232 9.16 12 115.0 89.9
31 2 0 6 25.26 50.519 0.239 8.53 12 45.6 13.2
32 4 0 2 25.263 50.525 0.239 8.52 12 6.4 0.3
33 2 2 4 25.646 51.291 0.242 8.24 12 92.4 52.2
34 3 1 4 26.402 52.804 0.249 7.71 24 111.3 141.8
35 3 2 0 26.403 52.807 0.249 7.71 12 91.2 47.7
36 3 2 1 26.683 53.366 0.251 7.53 24 1.7 0.0
37 2 1 6 27.507 55.014 0.258 7.02 24 38.2 15.2
38 3 2 2 27.51 55.02 0.258 7.02 24 1.1 0.0
39 4 1 0 27.873 55.745 0.261 6.82 12 160.4 130.3
40 4 1 1 28.142 56.284 0.264 6.67 24 100.8 100.7
41 4 0 4 28.587 57.173 0.267 6.44 12 38.7 7.2
42 3 1 5 28.851 57.702 0.27 6.3 24 107.1 107.4
43 3 2 3 28.853 57.705 0.27 6.3 24 21.3 4.2
44 3 0 6 28.938 57.877 0.27 6.26 12 171.7 137.1
45 4 1 2 28.941 57.882 0.271 6.26 24 147.4 202.0
46 0 0 8 29.981 59.961 0.279 5.78 2 359.5 92.5
47 4 1 3 30.243 60.485 0.282 5.67 24 26.7 6.0
48 1 0 8 30.665 61.329 0.285 5.5 12 25.2 2.6
49 3 2 4 30.669 61.337 0.285 5.5 24 12.2 1.2
50 5 0 0 30.67 61.34 0.285 5.5 6 122.4 30.6
51 2 1 7 30.92 61.84 0.287 5.4 24 32.4 8.4
52 2 2 6 31.006 62.011 0.288 5.37 12 230.8 212.3
53 3 1 6 31.677 63.354 0.294 5.12 24 49.6 18.7
54 5 0 2 31.679 63.359 0.294 5.12 12 44.5 7.5
55 1 1 8 32.007 64.015 0.296 5.0 12 23.4 2.0
56 4 1 4 32.011 64.022 0.296 5.0 24 137.0 139.4
57 3 3 0 32.012 64.025 0.296 5.0 6 41.1 3.1
58 2 0 8 32.667 65.334 0.302 4.79 12 125.0 55.6
59 4 2 0 32.672 65.344 0.302 4.79 12 11.0 0.4
60 3 2 5 32.916 65.831 0.304 4.71 24 19.0 2.5
61 4 2 1 32.918 65.835 0.304 4.71 24 31.2 6.8
62 3 3 2 32.999 65.998 0.304 4.68 12 136.9 65.2
63 4 0 6 33.646 67.292 0.31 4.5 12 41.8 5.8
64 4 2 2 33.649 67.297 0.31 4.5 24 57.7 22.2
65 4 1 5 34.21 68.42 0.314 4.34 24 43.5 12.2
66 2 1 8 34.607 69.214 0.317 4.24 24 19.1 2.3
67 5 0 4 34.611 69.221 0.318 4.24 12 14.6 0.7
68 5 1 0 34.612 69.224 0.318 4.24 12 9.9 0.3
69 3 1 7 34.847 69.694 0.319 4.18 24 36.5 8.3
70 4 2 3 34.85 69.7 0.319 4.18 24 29.8 5.5
71 5 1 1 34.851 69.701 0.319 4.18 24 98.4 60.2
72 3 2 6 35.56 71.12 0.325 4.02 24 57.2 19.5
73 5 1 2 35.562 71.125 0.325 4.01 24 76.7 35.1
74 3 0 8 35.872 71.745 0.328 3.95 12 164.0 78.8
75 3 3 4 35.876 71.752 0.328 3.95 12 229.1 153.8
76 4 2 4 36.502 73.003 0.333 3.82 24 12.2 0.9
77 5 1 3 36.736 73.472 0.334 3.77 24 48.9 13.4
78 4 1 6 36.811 73.623 0.335 3.76 24 72.6 29.4
79 2 2 8 37.737 75.475 0.342 3.59 12 225.6 135.6
80 6 0 0 37.742 75.484 0.342 3.59 6 111.8 16.6
81 3 1 8 38.352 76.704 0.347 3.49 24 9.7 0.5
82 5 1 4 38.355 76.711 0.347 3.49 24 50.0 13.0
83 4 3 0 38.357 76.713 0.347 3.49 12 36.5 3.5
84 2 1 9 38.58 77.16 0.349 3.45 24 53.8 14.8
85 3 2 7 38.582 77.165 0.349 3.45 24 23.4 2.8
86 4 2 5 38.584 77.169 0.349 3.45 24 52.8 14.3
87 4 3 1 38.586 77.172 0.349 3.45 24 52.9 14.3
88 0 0 10 38.655 77.31 0.349 3.44 2 0.5 0.0
89 6 0 2 38.662 77.324 0.349 3.44 12 195.7 97.9
90 1 0 10 39.265 78.53 0.354 3.35 12 33.3 2.8
91 5 0 6 39.27 78.539 0.354 3.35 12 18.5 0.8
92 4 3 2 39.272 78.544 0.354 3.35 24 17.1 1.5
93 5 2 0 39.576 79.152 0.356 3.31 12 260.6 166.9
94 4 1 7 39.8 79.6 0.358 3.28 24 65.1 20.7
95 5 2 1 39.804 79.607 0.358 3.28 24 92.5 41.7
96 4 0 8 40.178 80.355 0.361 3.23 12 27.1 1.8
97 5 1 5 40.407 80.814 0.362 3.21 24 83.8 33.5
98 4 3 3 40.408 80.816 0.362 3.2 24 15.1 1.1
99 1 1 10 40.477 80.954 0.363 3.2 12 171.3 69.6
100 3 3 6 40.482 80.964 0.363 3.2 12 116.1 32.0
101 5 2 2 40.484 80.968 0.363 3.2 24 95.1 42.9
102 2 0 10 41.08 82.16 0.367 3.13 12 28.0 1.8
103 4 2 6 41.085 82.169 0.367 3.13 24 16.2 1.2
104 6 0 4 41.387 82.774 0.37 3.1 12 150.2 51.9
105 5 2 3 41.613 83.225 0.371 3.08 24 51.0 11.9
106 3 2 8 41.984 83.967 0.374 3.04 24 82.4 30.7
107 4 3 4 41.987 83.974 0.374 3.04 24 29.6 3.9
108 6 1 0 41.988 83.977 0.374 3.04 12 88.2 17.6
109 3 1 9 42.207 84.414 0.376 3.02 24 150.1 101.0
110 6 1 1 42.213 84.426 0.376 3.02 24 8.4 0.3
111 2 1 10 42.879 85.758 0.38 2.96 24 85.8 32.4
112 5 1 6 42.884 85.768 0.38 2.96 24 21.3 2.0
113 6 1 2 42.886 85.772 0.38 2.96 24 29.2 3.8
114 4 1 8 43.181 86.361 0.383 2.94 24 98.6 42.5
115 5 2 4 43.184 86.368 0.383 2.94 24 1.0 0.0
116 4 2 7 44.003 88.005 0.388 2.88 24 0.6 0.0
117 4 3 5 44.004 88.009 0.388 2.88 24 77.4 25.7
118 6 1 3 44.006 88.011 0.388 2.88 24 8.4 0.3
119 3 0 10 44.074 88.147 0.389 2.88 12 99.4 21.1
120 4 4 0 44.975 89.951 0.395 2.83 6 10.2 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 1 0 0 5.855 11.711 8.76764 58.5 4.1 4.2 5.6
2 0 0 2 7.177 14.353 7.1599 468.1 32.9 33.1 5.6
3 1 0 2 9.282 18.564 5.54568 264.0 18.6 18.6 5.6
4 2 0 0 11.773 23.546 4.38382 703.1 49.4 49.5 5.6
5 1 1 2 12.498 24.996 4.13333 1422.4 100.0 100.0 5.6
6 0 0 4 14.469 28.938 3.57995 146.7 10.3 10.3 5.6
7 1 0 4 15.657 31.314 3.31431 164.5 11.6 11.5 5.6
8 2 1 1 16.084 32.168 3.22853 685.1 48.2 47.9 5.6
9 2 1 2 17.303 34.606 3.00736 146.3 10.3 10.2 5.7
10 1 1 4 17.82 35.639 2.92286 1071.3 75.3 74.7 5.7
11 2 0 4 18.819 37.638 2.77284 95.4 6.7 6.6 5.7
12 2 1 3 19.183 38.366 2.72215 80.4 5.7 5.6 5.7
13 3 0 2 19.303 38.607 2.70581 178.2 12.5 12.4 5.7
14 2 2 0 20.696 41.391 2.531 222.0 15.6 15.4 5.7
15 3 1 0 21.582 43.164 2.43171 47.7 3.4 3.3 5.7
16 3 1 1 21.907 43.814 2.39739 41.9 2.9 2.9 5.7
17 2 2 2 22.014 44.028 2.38629 87.7 6.2 6.1 5.7
18 3 0 4 23.272 46.543 2.26394 131.5 9.2 9.1 5.7
19 3 1 3 24.382 48.763 2.16674 87.6 6.2 6.0 5.7
20 1 1 6 24.478 48.956 2.15873 89.9 6.3 6.2 5.7
21 2 2 4 25.646 51.291 2.06666 52.2 3.7 3.6 5.8
22 3 1 4 26.402 52.804 2.01154 189.5 13.3 13.0 5.8
23 2 1 6 27.507 55.014 1.93665 15.2 1.1 1.0 5.8
24 4 1 0 27.873 55.745 1.91326 130.3 9.2 8.9 5.8
25 4 1 1 28.142 56.284 1.8964 100.7 7.1 6.9 5.8
26 3 1 5 28.851 57.702 1.85366 111.7 7.9 7.6 5.8
27 4 1 2 28.941 57.882 1.8484 339.1 23.8 23.0 5.8
28 0 0 8 29.981 59.961 1.78998 92.5 6.5 6.3 5.8
29 5 0 0 30.67 61.34 1.75353 34.4 2.4 2.3 5.8
30 2 2 6 31.006 62.011 1.7364 212.3 14.9 14.3 5.8
31 3 1 6 31.677 63.354 1.70332 26.2 1.8 1.8 5.9
32 3 3 0 32.012 64.025 1.68733 144.6 10.2 9.7 5.9
33 2 0 8 32.667 65.334 1.65716 56.0 3.9 3.8 5.9
34 3 3 2 32.999 65.998 1.64234 65.2 4.6 4.4 5.9
35 4 2 2 33.649 67.297 1.61427 28.1 2.0 1.9 5.9
36 5 1 1 34.851 69.701 1.56528 73.9 5.2 4.9 5.9
37 5 1 2 35.562 71.125 1.53796 54.6 3.8 3.6 5.9
38 3 3 4 35.876 71.752 1.52629 232.6 16.4 15.4 5.9
39 4 1 6 36.811 73.623 1.4928 29.4 2.1 1.9 6.0
40 2 2 8 37.737 75.475 1.46143 152.2 10.7 10.0 6.0
41 5 1 4 38.355 76.711 1.44143 16.4 1.2 1.1 6.0
42 2 1 9 38.58 77.16 1.43433 46.2 3.3 3.0 6.0
43 6 0 2 38.662 77.324 1.43176 97.9 6.9 6.4 6.0
44 5 2 0 39.576 79.152 1.40395 166.9 11.7 10.9 6.0
45 5 2 1 39.804 79.607 1.39725 62.4 4.4 4.1 6.0
46 5 1 5 40.407 80.814 1.37988 34.5 2.4 2.3 6.1
47 1 1 10 40.477 80.954 1.37791 144.6 10.2 9.4 6.1
48 6 0 4 41.387 82.774 1.35291 51.9 3.6 3.4 6.1
49 3 2 8 41.984 83.967 1.33717 52.2 3.7 3.4 6.1
50 3 1 9 42.207 84.414 1.33141 101.4 7.1 6.5 6.1
51 2 1 10 42.879 85.758 1.3145 38.2 2.7 2.5 6.1
52 4 1 8 43.181 86.361 1.30711 42.5 3.0 2.7 6.1
53 4 3 5 44.004 88.009 1.28752 26.0 1.8 1.7 6.2
54 3 0 10 44.074 88.147 1.28592 21.1 1.5 1.4 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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