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
4, t-osumilite, DN
Na(2)K(Zr,Fe,Ti)(2)Li(2)[Si(12)O(30)]
Hexagonal P 6/mcc Z = 2
P6/mcc
14 .2 .1902
Ref.Str.:
Cooper M.A, Hawthorne F.C., Grew E.S. (1999)
* Amer. Mineral., 84, 764-768
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.053 alpha = 90.0
b = 10.053 beta = 90.0
c = 14.211 gamma = 120.0
Unit cell volume (cub. angs.) = 1243.79
Molar volume ( cub.cm/mol.) = 374.59
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 = 0.38, Fe = 0.37, Ti = 0.25
2 0.3333 0.6667 0.0192 0.0 Na = 0.43, Na = 0.0
3 0.0 0.0 0.25 0.0 K = 1.00
4 0.1166 0.3548 0.1106 0.0 Si = 1.00
5 0.0 0.5 0.25 0.0 Li = 1.00
6 0.1325 0.3971 0.0 0.0 O = 1.00
7 0.2211 0.2778 0.1351 0.0 O = 1.00
8 0.1619 0.5041 0.1713 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 0.3333 0.6667 0.0192
3 3 0.0 0.0 0.25
4 4 0.1166 0.3548 0.1106
5 5 0.0 0.5 0.25
6 6 0.1325 0.3971 0.0
7 7 0.2211 0.2778 0.1351
8 8 0.1619 0.5041 0.1713
9 4 0.6452 0.7617 0.1106
10 4 0.2383 0.8834 0.1106
11 5 0.5 0.5 0.25
12 5 0.5 0.0 0.25
13 6 0.6029 0.7354 0.0
14 6 0.2646 0.8675 0.0
15 7 0.7222 0.9433 0.1351
16 7 0.0567 0.7789 0.1351
17 8 0.4959 0.6578 0.1713
18 8 0.3422 0.8381 0.1713
19 1 0.6667 0.3333 0.25
20 2 0.6667 0.3333 0.0192
21 4 0.8834 0.6452 0.1106
22 6 0.8675 0.6029 0.0
23 7 0.7789 0.7222 0.1351
24 8 0.8381 0.4959 0.1713
25 4 0.3548 0.2383 0.1106
26 4 0.7617 0.1166 0.1106
27 6 0.3971 0.2646 0.0
28 6 0.7354 0.1325 0.0
29 7 0.2778 0.0567 0.1351
30 7 0.9433 0.2211 0.1351
31 8 0.5041 0.3422 0.1713
32 8 0.6578 0.1619 0.1713
33 1 0.3333 0.6666 0.75
34 2 0.3333 0.6666 0.5192
35 3 0.0 0.0 0.75
36 4 0.1166 0.7617 0.6106
37 5 0.0 0.5 0.75
38 6 0.1325 0.7354 0.5
39 7 0.2211 0.9433 0.6351
40 8 0.1619 0.6578 0.6713
41 4 0.6452 0.8834 0.6106
42 4 0.2383 0.3549 0.6106
43 5 0.5 0.0 0.75
44 5 0.5 0.5 0.75
45 6 0.6029 0.8675 0.5
46 6 0.2646 0.3971 0.5
47 7 0.7222 0.7789 0.6351
48 7 0.0567 0.2778 0.6351
49 8 0.4959 0.8381 0.6713
50 8 0.3422 0.5041 0.6713
51 1 0.6667 0.3334 0.75
52 2 0.6667 0.3334 0.5192
53 4 0.8834 0.2382 0.6106
54 6 0.8675 0.2646 0.5
55 7 0.7789 0.0567 0.6351
56 8 0.8381 0.3422 0.6713
57 4 0.3548 0.1166 0.6106
58 4 0.7617 0.6451 0.6106
59 6 0.3971 0.1325 0.5
60 6 0.7354 0.6029 0.5
61 7 0.2778 0.2211 0.6351
62 7 0.9433 0.7222 0.6351
63 8 0.5041 0.1619 0.6713
64 8 0.6578 0.4959 0.6713
65 2 0.3333 0.6667 0.9808
66 4 0.1166 0.3548 0.8894
67 7 0.2211 0.2778 0.8649
68 8 0.1619 0.5041 0.8287
69 4 0.6452 0.7617 0.8894
70 4 0.2383 0.8834 0.8894
71 7 0.7222 0.9433 0.8649
72 7 0.0567 0.7789 0.8649
73 8 0.4959 0.6578 0.8287
74 8 0.3422 0.8381 0.8287
75 2 0.6667 0.3333 0.9808
76 4 0.8834 0.6452 0.8894
77 7 0.7789 0.7222 0.8649
78 8 0.8381 0.4959 0.8287
79 4 0.3548 0.2383 0.8894
80 4 0.7617 0.1166 0.8894
81 7 0.2778 0.0567 0.8649
82 7 0.9433 0.2211 0.8649
83 8 0.5041 0.3422 0.8287
84 8 0.6578 0.1619 0.8287
85 2 0.3333 0.6666 0.4808
86 4 0.1166 0.7617 0.3894
87 7 0.2211 0.9433 0.3649
88 8 0.1619 0.6578 0.3287
89 4 0.6452 0.8834 0.3894
90 4 0.2383 0.3549 0.3894
91 7 0.7222 0.7789 0.3649
92 7 0.0567 0.2778 0.3649
93 8 0.4959 0.8381 0.3287
94 8 0.3422 0.5041 0.3287
95 2 0.6667 0.3334 0.4808
96 4 0.8834 0.2382 0.3894
97 7 0.7789 0.0567 0.3649
98 8 0.8381 0.3422 0.3287
99 4 0.3548 0.1166 0.3894
100 4 0.7617 0.6451 0.3894
101 7 0.2778 0.2211 0.3649
102 7 0.9433 0.7222 0.3649
103 8 0.5041 0.1619 0.3287
104 8 0.6578 0.4959 0.3287
X-ray density (g/cm cub.) = 2.8
MU (1/cm) = 199.887 Mass attenuation coefficient (cm**2/g) = 71.283
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zr ,Fe ,Ti 2.616 6
2.0187 8
2.0192 8
2.0183 8
2.0183 8
2.0188 8
2.0191 8
2 Na ,Na 2.808 6
2.4544 6
2.738 8
2.4547 6
2.4536 6
2.7383 8
2.7377 8
3 K 3.228 12
3.0329 7
3.0329 7
3.033 7
3.0329 7
3.0329 7
3.033 7
3.0329 7
3.0329 7
3.033 7
3.0329 7
3.0329 7
3.033 7
4 Si 2.1 4
1.6151 6
1.6244 7
1.5873 8
1.6193 7
5 Li 2.448 4
1.9582 8
1.9582 8
1.9582 8
1.9582 8
6 O 3.264 6
2.6431 7
2.6177 8
2.6588 7
2.6431 7
2.6177 8
2.6588 7
7 O 3.264 6
2.6431 6
2.6736 8
2.6587 6
2.5557 7
2.5559 7
2.6336 8
8 O 3.264 8
2.6177 6
2.6736 7
2.9109 8
2.9109 8
3.2147 8
2.6336 7
2.7186 8
2.879 8
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 5.897 11.794 0.057 186.51 6 35.1 89.0
2 0 0 2 7.232 14.463 0.07 123.25 2 107.3 183.3
3 1 0 2 9.351 18.702 0.091 72.83 12 33.1 62.1
4 1 1 0 10.25 20.501 0.099 60.25 6 12.0 3.4
5 2 0 0 11.857 23.715 0.115 44.49 6 207.8 745.3
6 1 1 2 12.59 25.18 0.122 39.23 12 152.0 703.3
7 2 0 2 13.944 27.888 0.135 31.61 12 43.3 46.0
8 0 0 4 14.582 29.164 0.141 28.73 2 211.4 166.1
9 2 1 0 15.773 31.545 0.152 24.28 12 32.0 19.3
10 1 0 4 15.779 31.557 0.152 24.26 12 85.6 137.8
11 2 1 1 16.201 32.403 0.156 22.91 24 137.5 672.5
12 2 1 2 17.431 34.862 0.167 19.54 24 43.7 58.0
13 3 0 0 17.952 35.904 0.172 18.33 6 131.3 122.5
14 1 1 4 17.957 35.914 0.172 18.31 12 250.3 890.3
15 2 0 4 18.964 37.928 0.182 16.24 12 93.0 108.9
16 2 1 3 19.328 38.655 0.185 15.57 24 57.6 80.2
17 3 0 2 19.447 38.894 0.186 15.36 12 71.1 60.2
18 2 2 0 20.848 41.697 0.199 13.16 6 209.6 224.2
19 3 1 0 21.742 43.484 0.207 11.98 12 54.8 27.9
20 2 1 4 21.747 43.493 0.207 11.97 24 32.7 19.8
21 3 1 1 22.07 44.14 0.21 11.58 24 40.5 29.4
22 2 2 2 22.179 44.358 0.211 11.45 12 39.1 13.6
23 0 0 6 22.188 44.376 0.211 11.44 2 16.9 0.4
24 3 1 2 23.031 46.063 0.219 10.52 24 15.1 3.7
25 1 0 6 23.04 46.08 0.219 10.51 12 28.3 6.5
26 3 0 4 23.452 46.903 0.222 10.1 12 123.5 119.4
27 4 0 0 24.265 48.53 0.23 9.34 6 49.8 9.0
28 3 1 3 24.568 49.137 0.232 9.08 24 75.9 81.1
29 2 1 5 24.573 49.145 0.232 9.08 24 5.2 0.4
30 1 1 6 24.675 49.35 0.233 8.99 12 61.6 26.5
31 4 0 2 25.455 50.91 0.24 8.38 12 35.7 8.3
32 2 0 6 25.463 50.926 0.24 8.37 12 14.5 1.4
33 2 2 4 25.846 51.691 0.244 8.09 12 82.7 42.9
34 3 2 0 26.604 53.209 0.25 7.58 12 95.7 53.9
35 3 1 4 26.608 53.217 0.25 7.57 24 107.0 134.6
36 3 2 1 26.887 53.774 0.253 7.4 24 8.2 0.8
37 3 2 2 27.722 55.444 0.26 6.9 24 26.5 7.5
38 2 1 6 27.73 55.459 0.26 6.9 24 11.9 1.5
39 4 1 0 28.087 56.174 0.263 6.7 12 150.0 116.9
40 4 1 1 28.359 56.718 0.266 6.55 24 107.4 117.2
41 4 0 4 28.812 57.625 0.269 6.32 12 32.2 5.1
42 3 2 3 29.079 58.157 0.272 6.19 24 28.0 7.5
43 3 1 5 29.082 58.165 0.272 6.19 24 104.1 104.2
44 4 1 2 29.166 58.333 0.272 6.15 24 85.7 70.1
45 3 0 6 29.174 58.347 0.272 6.15 12 120.7 69.5
46 0 0 8 30.234 60.468 0.281 5.67 2 351.2 90.5
47 4 1 3 30.482 60.963 0.284 5.57 24 28.6 7.1
48 5 0 0 30.91 61.82 0.287 5.4 6 92.3 17.9
49 3 2 4 30.914 61.827 0.287 5.4 24 2.0 0.0
50 1 0 8 30.924 61.849 0.287 5.4 12 30.9 4.0
51 2 1 7 31.178 62.355 0.289 5.3 24 36.3 10.8
52 2 2 6 31.26 62.52 0.29 5.27 12 183.6 137.8
53 5 0 2 31.931 63.861 0.296 5.03 12 22.2 1.9
54 3 1 6 31.938 63.875 0.296 5.03 24 30.5 7.2
55 3 3 0 32.266 64.531 0.298 4.92 6 40.7 3.2
56 4 1 4 32.269 64.538 0.298 4.92 24 130.7 130.3
57 1 1 8 32.28 64.559 0.299 4.91 12 4.2 0.1
58 4 2 0 32.932 65.864 0.304 4.71 12 11.7 0.5
59 2 0 8 32.946 65.891 0.304 4.7 12 118.7 51.3
60 4 2 1 33.18 66.36 0.306 4.63 24 19.1 2.6
61 3 2 5 33.185 66.371 0.306 4.63 24 24.6 4.3
62 3 3 2 33.263 66.527 0.307 4.61 12 80.0 22.9
63 4 2 2 33.919 67.839 0.312 4.42 24 28.7 5.6
64 4 0 6 33.926 67.852 0.312 4.42 12 26.3 2.4
65 4 1 5 34.493 68.986 0.317 4.27 24 47.2 14.7
66 5 1 0 34.892 69.783 0.32 4.17 12 8.7 0.2
67 5 0 4 34.895 69.79 0.32 4.17 12 7.7 0.2
68 2 1 8 34.905 69.81 0.32 4.17 24 2.5 0.0
69 5 1 1 35.133 70.266 0.322 4.11 24 102.5 67.0
70 4 2 3 35.135 70.27 0.322 4.11 24 37.1 8.8
71 3 1 7 35.143 70.286 0.322 4.11 24 33.5 7.2
72 5 1 2 35.853 71.707 0.327 3.95 24 47.0 13.6
73 3 2 6 35.86 71.72 0.327 3.95 24 32.9 6.6
74 3 3 4 36.174 72.347 0.33 3.88 12 221.6 147.9
75 3 0 8 36.184 72.367 0.33 3.88 12 140.9 59.7
76 4 2 4 36.806 73.612 0.335 3.76 24 8.3 0.4
77 5 1 3 37.041 74.082 0.337 3.71 24 50.4 14.6
78 4 1 6 37.125 74.25 0.337 3.7 24 34.7 6.9
79 6 0 0 38.056 76.112 0.345 3.53 6 112.0 17.2
80 2 2 8 38.069 76.138 0.345 3.53 12 213.0 124.4
81 4 3 0 38.677 77.355 0.349 3.44 12 22.1 1.3
82 5 1 4 38.681 77.361 0.349 3.44 24 50.2 13.4
83 3 1 8 38.69 77.38 0.349 3.44 24 5.5 0.2
84 4 3 1 38.91 77.82 0.351 3.4 24 67.9 24.4
85 4 2 5 38.915 77.829 0.351 3.4 24 42.0 9.3
86 3 2 7 38.919 77.839 0.351 3.4 24 17.3 1.6
87 2 1 9 38.926 77.852 0.351 3.4 24 55.3 16.2
88 6 0 2 38.988 77.976 0.352 3.39 12 143.7 54.3
89 0 0 10 39.007 78.014 0.352 3.39 2 24.7 0.3
90 4 3 2 39.605 79.21 0.356 3.31 24 3.1 0.0
91 5 0 6 39.611 79.222 0.356 3.3 12 2.2 0.0
92 1 0 10 39.624 79.248 0.356 3.3 12 13.5 0.5
93 5 2 0 39.912 79.823 0.359 3.27 12 239.5 145.3
94 5 2 1 40.142 80.284 0.36 3.24 24 94.9 45.3
95 4 1 7 40.151 80.303 0.36 3.24 24 68.2 23.3
96 4 0 8 40.537 81.075 0.363 3.19 12 22.4 1.2
97 4 3 3 40.756 81.512 0.365 3.16 24 1.4 0.0
98 5 1 5 40.759 81.518 0.365 3.16 24 87.1 37.3
99 5 2 2 40.831 81.663 0.365 3.16 24 56.6 15.7
100 3 3 6 40.838 81.676 0.366 3.16 12 73.8 13.3
101 1 1 10 40.85 81.701 0.366 3.15 12 130.7 41.8
102 4 2 6 41.448 82.896 0.37 3.09 24 4.0 0.1
103 2 0 10 41.461 82.921 0.37 3.09 12 43.0 4.4
104 6 0 4 41.749 83.497 0.372 3.06 12 134.9 43.2
105 5 2 3 41.975 83.951 0.374 3.04 24 59.1 16.5
106 6 1 0 42.354 84.707 0.377 3.01 12 99.2 23.0
107 4 3 4 42.357 84.713 0.377 3.01 24 31.7 4.7
108 3 2 8 42.366 84.732 0.377 3.01 24 80.8 30.5
109 6 1 1 42.581 85.163 0.378 2.99 24 13.6 0.9
110 3 1 9 42.597 85.194 0.378 2.99 24 144.4 96.7
111 6 1 2 43.264 86.528 0.383 2.93 24 6.0 0.2
112 5 1 6 43.27 86.541 0.383 2.93 24 44.0 8.8
113 2 1 10 43.283 86.566 0.383 2.93 24 72.1 23.6
114 5 2 4 43.569 87.139 0.385 2.91 24 3.8 0.1
115 4 1 8 43.579 87.157 0.385 2.91 24 87.6 34.7
116 6 1 3 44.4 88.8 0.391 2.86 24 13.2 0.8
117 4 3 5 44.403 88.806 0.391 2.86 24 83.9 31.3
118 4 2 7 44.408 88.816 0.391 2.86 24 3.0 0.0
119 3 0 10 44.493 88.987 0.392 2.86 12 75.0 12.5
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 5.897 11.794 8.70615 89.0 8.8 8.9 5.6
2 0 0 2 7.232 14.463 7.1055 183.3 18.1 18.4 5.6
3 1 0 2 9.351 18.702 5.50484 62.1 6.1 6.2 5.6
4 2 0 0 11.857 23.715 4.35308 745.3 73.6 74.3 5.6
5 1 1 2 12.59 25.18 4.10353 703.3 69.4 70.1 5.6
6 2 0 2 13.944 27.888 3.71188 46.0 4.5 4.6 5.6
7 0 0 4 14.582 29.164 3.55275 166.1 16.4 16.5 5.6
8 1 0 4 15.779 31.557 3.28941 157.1 15.5 15.6 5.6
9 2 1 1 16.201 32.403 3.2058 672.5 66.4 66.6 5.6
10 2 1 2 17.431 34.862 2.98596 58.0 5.7 5.7 5.7
11 1 1 4 17.957 35.914 2.90122 1012.8 100.0 100.0 5.7
12 2 0 4 18.964 37.928 2.75242 108.9 10.7 10.7 5.7
13 2 1 3 19.328 38.655 2.70254 80.2 7.9 7.9 5.7
14 3 0 2 19.447 38.894 2.68661 60.2 5.9 5.9 5.7
15 2 2 0 20.848 41.697 2.51325 224.2 22.1 22.0 5.7
16 3 1 0 21.742 43.484 2.41465 47.7 4.7 4.7 5.7
17 3 1 1 22.07 44.14 2.38053 29.4 2.9 2.9 5.7
18 2 2 2 22.179 44.358 2.3694 14.0 1.4 1.4 5.7
19 1 0 6 23.04 46.08 2.28544 10.2 1.0 1.0 5.7
20 3 0 4 23.452 46.903 2.24753 119.4 11.8 11.7 5.7
21 3 1 3 24.568 49.137 2.15128 81.5 8.0 7.9 5.7
22 1 1 6 24.675 49.35 2.14256 26.5 2.6 2.6 5.7
23 2 2 4 25.846 51.691 2.05177 42.9 4.2 4.2 5.8
24 3 1 4 26.608 53.217 1.99706 188.5 18.6 18.3 5.8
25 4 1 0 28.087 56.174 1.89984 116.9 11.5 11.3 5.8
26 4 1 1 28.359 56.718 1.88309 117.2 11.6 11.3 5.8
27 3 1 5 29.082 58.165 1.84021 111.7 11.0 10.7 5.8
28 4 1 2 29.166 58.333 1.83537 139.6 13.8 13.4 5.8
29 0 0 8 30.234 60.468 1.77637 90.5 8.9 8.7 5.8
30 5 0 0 30.91 61.82 1.74123 21.9 2.2 2.1 5.8
31 2 1 7 31.178 62.355 1.72778 10.8 1.1 1.0 5.8
32 2 2 6 31.26 62.52 1.72368 137.8 13.6 13.2 5.8
33 4 1 4 32.269 64.538 1.67534 133.5 13.2 12.7 5.9
34 2 0 8 32.946 65.891 1.6447 51.3 5.1 4.9 5.9
35 3 3 2 33.263 66.527 1.63078 22.9 2.3 2.2 5.9
36 4 1 5 34.493 68.986 1.57947 14.7 1.5 1.4 5.9
37 5 1 1 35.133 70.266 1.55429 82.9 8.2 7.8 5.9
38 5 1 2 35.853 71.707 1.52713 20.2 2.0 1.9 5.9
39 3 3 4 36.174 72.347 1.51543 207.6 20.5 19.5 5.9
40 5 1 3 37.041 74.082 1.48486 14.6 1.4 1.4 6.0
41 2 2 8 38.069 76.138 1.45061 141.6 14.0 13.2 6.0
42 5 1 4 38.681 77.361 1.43118 14.9 1.5 1.4 6.0
43 4 3 1 38.91 77.82 1.42408 51.4 5.1 4.8 6.0
44 6 0 2 38.988 77.976 1.42168 54.6 5.4 5.1 6.0
45 5 2 0 39.912 79.823 1.3941 145.3 14.3 13.4 6.0
46 5 2 1 40.142 80.284 1.38744 68.6 6.8 6.3 6.0
47 5 1 5 40.759 81.518 1.37002 37.3 3.7 3.4 6.1
48 1 1 10 40.85 81.701 1.3675 70.8 7.0 6.5 6.1
49 6 0 4 41.749 83.497 1.34331 43.2 4.3 4.0 6.1
50 5 2 3 41.975 83.951 1.33739 16.5 1.6 1.5 6.1
51 3 2 8 42.366 84.732 1.32736 58.1 5.7 5.3 6.1
52 3 1 9 42.597 85.194 1.32153 96.7 9.5 8.8 6.1
53 2 1 10 43.283 86.566 1.30464 32.4 3.2 3.0 6.1
54 4 1 8 43.579 87.157 1.29754 34.7 3.4 3.2 6.2
55 4 3 5 44.403 88.806 1.27834 31.3 3.1 2.8 6.2
56 3 0 10 44.493 88.987 1.27629 12.5 1.2 1.1 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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