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
1, t-osumilite, f-sogdianite, DN
K[Zr(0.8)Fe(0.8)Ti(0.4)][Li(2.35)Al(0.15)][Si(12)O(30)][Na(0.95)K(0.05)]
Hexagonal P 6/mcc Z = 2
R =0.122 NR =250
17 .11 .1992
Ref.Str.:
Bakakin V.V., Balko V.P., Solov"yeva L.P. (1974)
* Kristallogr., 19, 741-745
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.083 alpha = 90.0
b = 10.083 beta = 90.0
c = 14.24 gamma = 120.0
Unit cell volume (cub. angs.) = 1253.78
Molar volume ( cub.cm/mol.) = 377.6
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.25 1.7 K = 1.00
2 0.3333 0.6667 0.25 1.4 Zr = 0.2 , Fe = 0.2 , Ti = 0.2
3 0.0 0.5 0.25 3.0 Li = 1.00
4 0.115 0.354 0.11 1.1 Si = 1.00
5 0.134 0.4 0.0 2.4 O = 1.00
6 0.221 0.28 0.137 2.3 O = 1.00
7 0.163 0.504 0.173 1.4 O = 1.00
8 0.3333 0.6667 0.0 7.8 Na = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.25
2 2 0.3333 0.6667 0.25
3 3 0.0 0.5 0.25
4 4 0.115 0.354 0.11
5 5 0.134 0.4 0.0
6 6 0.221 0.28 0.137
7 7 0.163 0.504 0.173
8 8 0.3333 0.6667 0.0
9 3 0.5 0.5 0.25
10 3 0.5 0.0 0.25
11 4 0.646 0.761 0.11
12 4 0.239 0.885 0.11
13 5 0.6 0.734 0.0
14 5 0.266 0.866 0.0
15 6 0.72 0.941 0.137
16 6 0.059 0.779 0.137
17 7 0.496 0.659 0.173
18 7 0.341 0.837 0.173
19 2 0.6667 0.3333 0.25
20 4 0.885 0.646 0.11
21 5 0.866 0.6 0.0
22 6 0.779 0.72 0.137
23 7 0.837 0.496 0.173
24 8 0.6667 0.3333 0.0
25 4 0.354 0.239 0.11
26 4 0.761 0.115 0.11
27 5 0.4 0.266 0.0
28 5 0.734 0.134 0.0
29 6 0.28 0.059 0.137
30 6 0.941 0.221 0.137
31 7 0.504 0.341 0.173
32 7 0.659 0.163 0.173
33 1 0.0 0.0 0.75
34 2 0.3333 0.6667 0.75
35 3 0.0 0.5 0.75
36 4 0.115 0.761 0.61
37 5 0.134 0.734 0.5
38 6 0.221 0.941 0.637
39 7 0.163 0.659 0.673
40 8 0.3333 0.6667 0.5
41 3 0.5 0.0 0.75
42 3 0.5 0.5 0.75
43 4 0.646 0.885 0.61
44 4 0.239 0.354 0.61
45 5 0.6 0.866 0.5
46 5 0.266 0.4 0.5
47 6 0.72 0.779 0.637
48 6 0.059 0.28 0.637
49 7 0.496 0.837 0.673
50 7 0.341 0.504 0.673
51 2 0.6667 0.3333 0.75
52 4 0.885 0.239 0.61
53 5 0.866 0.266 0.5
54 6 0.779 0.059 0.637
55 7 0.837 0.341 0.673
56 8 0.6667 0.3333 0.5
57 4 0.354 0.115 0.61
58 4 0.761 0.646 0.61
59 5 0.4 0.134 0.5
60 5 0.734 0.6 0.5
61 6 0.28 0.221 0.637
62 6 0.941 0.72 0.637
63 7 0.504 0.163 0.673
64 7 0.659 0.496 0.673
65 4 0.115 0.354 0.89
66 6 0.221 0.28 0.863
67 7 0.163 0.504 0.827
68 4 0.646 0.761 0.89
69 4 0.239 0.885 0.89
70 6 0.72 0.941 0.863
71 6 0.059 0.779 0.863
72 7 0.496 0.659 0.827
73 7 0.341 0.837 0.827
74 4 0.885 0.646 0.89
75 6 0.779 0.72 0.863
76 7 0.837 0.496 0.827
77 4 0.354 0.239 0.89
78 4 0.761 0.115 0.89
79 6 0.28 0.059 0.863
80 6 0.941 0.221 0.863
81 7 0.504 0.341 0.827
82 7 0.659 0.163 0.827
83 4 0.115 0.761 0.39
84 6 0.221 0.941 0.363
85 7 0.163 0.659 0.327
86 4 0.646 0.885 0.39
87 4 0.239 0.354 0.39
88 6 0.72 0.779 0.363
89 6 0.059 0.28 0.363
90 7 0.496 0.837 0.327
91 7 0.341 0.504 0.327
92 4 0.885 0.239 0.39
93 6 0.779 0.059 0.363
94 7 0.837 0.341 0.327
95 4 0.354 0.115 0.39
96 4 0.761 0.646 0.39
97 6 0.28 0.221 0.363
98 6 0.941 0.72 0.363
99 7 0.504 0.163 0.327
100 7 0.659 0.496 0.327
X-ray density (g/cm cub.) = 2.65
MU (1/cm) = 173.487 Mass attenuation coefficient (cm**2/g) = 65.458
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 K 3.228 12
3.0388 6
3.0388 6
3.0389 6
3.0388 6
3.0388 6
3.0389 6
3.0388 6
3.0388 6
3.0389 6
3.0388 6
3.0388 6
3.0389 6
2 Zr ,Fe ,Ti 2.616 6
2.0063 7
2.0064 7
2.0062 7
2.0062 7
2.0063 7
2.0063 7
3 Li 2.448 4
1.9593 7
1.9593 7
1.9593 7
1.9593 7
4 Si 2.1 4
1.6176 5
1.6261 6
1.6108 7
1.6345 6
5 O 3.264 6
2.6647 6
2.6358 7
2.7089 6
2.6647 6
2.6358 7
2.7089 6
6 O 3.264 6
2.6647 5
2.6508 7
2.7089 5
2.5777 6
2.5779 6
2.6511 7
7 O 3.264 8
2.6358 5
2.6508 6
2.9101 7
2.9101 7
3.2475 7
2.6511 6
2.6929 7
2.8338 7
8 Na 2.808 3
2.4218 5
2.4219 5
2.4217 5
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 5.879 11.759 0.057 187.64 6 14.7 15.4
2 0 0 2 7.217 14.434 0.07 123.77 2 58.2 53.3
3 1 0 2 9.328 18.657 0.091 73.19 12 6.8 2.6
4 1 1 0 10.219 20.439 0.099 60.62 6 29.8 20.5
5 2 0 0 11.822 23.643 0.115 44.77 6 183.7 576.9
6 1 1 2 12.556 25.112 0.122 39.45 12 101.6 311.0
7 2 0 2 13.905 27.81 0.134 31.79 12 62.2 93.8
8 0 0 4 14.552 29.103 0.14 28.86 2 234.6 202.1
9 2 1 0 15.725 31.449 0.151 24.44 12 52.8 51.9
10 1 0 4 15.743 31.487 0.152 24.38 12 65.0 78.7
11 2 1 1 16.153 32.305 0.156 23.06 24 132.9 622.1
12 2 1 2 17.38 34.761 0.167 19.67 24 21.8 14.3
13 3 0 0 17.897 35.793 0.172 18.45 6 87.9 54.4
14 1 1 4 17.913 35.827 0.172 18.41 12 204.8 589.7
15 2 0 4 18.916 37.833 0.181 16.33 12 106.3 140.8
16 2 1 3 19.274 38.548 0.185 15.67 24 54.7 71.5
17 3 0 2 19.389 38.779 0.186 15.46 12 29.8 10.5
18 2 2 0 20.784 41.567 0.198 13.25 6 157.5 125.4
19 3 1 0 21.674 43.348 0.206 12.06 12 70.2 45.4
20 2 1 4 21.689 43.377 0.207 12.04 24 14.5 3.9
21 3 1 1 22.002 44.003 0.209 11.66 24 40.6 29.4
22 2 2 2 22.112 44.224 0.21 11.53 12 2.2 0.0
23 0 0 6 22.141 44.281 0.211 11.5 2 52.9 4.1
24 3 1 2 22.961 45.923 0.218 10.59 24 31.1 15.7
25 1 0 6 22.989 45.978 0.218 10.56 12 44.7 16.1
26 3 0 4 23.387 46.774 0.222 10.16 12 75.0 43.6
27 4 0 0 24.188 48.376 0.229 9.41 6 30.5 3.3
28 3 1 3 24.496 48.991 0.232 9.14 24 67.5 63.5
29 2 1 5 24.509 49.017 0.232 9.13 24 7.5 0.8
30 1 1 6 24.617 49.234 0.233 9.04 12 18.4 2.3
31 4 0 2 25.376 50.752 0.24 8.44 12 46.9 14.2
32 2 0 6 25.402 50.803 0.24 8.42 12 3.2 0.1
33 2 2 4 25.772 51.543 0.243 8.15 12 34.6 7.5
34 3 2 0 26.519 53.038 0.25 7.63 12 66.2 25.6
35 3 1 4 26.531 53.063 0.25 7.62 24 78.7 72.1
36 3 2 1 26.801 53.602 0.252 7.45 24 9.6 1.1
37 3 2 2 27.635 55.269 0.259 6.95 24 37.7 15.0
38 2 1 6 27.659 55.317 0.259 6.94 24 7.2 0.5
39 4 1 0 27.996 55.992 0.262 6.75 12 94.4 45.9
40 4 1 1 28.268 56.535 0.265 6.6 24 93.6 88.2
41 4 0 4 28.727 57.454 0.269 6.37 12 6.3 0.2
42 3 2 3 28.988 57.977 0.271 6.24 24 26.9 6.9
43 3 1 5 29.0 58.0 0.271 6.23 24 106.6 108.1
44 4 1 2 29.073 58.147 0.272 6.2 24 50.7 24.4
45 3 0 6 29.097 58.193 0.272 6.18 12 78.8 29.3
46 0 0 8 30.166 60.332 0.281 5.7 2 265.9 51.3
47 4 1 3 30.386 60.771 0.283 5.61 24 25.8 5.7
48 5 0 0 30.808 61.616 0.286 5.44 6 71.8 10.7
49 3 2 4 30.819 61.639 0.286 5.44 24 16.3 2.2
50 1 0 8 30.853 61.706 0.287 5.42 12 39.7 6.5
51 2 1 7 31.098 62.196 0.289 5.33 24 25.9 5.4
52 2 2 6 31.174 62.348 0.289 5.3 12 134.4 73.1
53 5 0 2 31.826 63.653 0.295 5.07 12 8.0 0.2
54 3 1 6 31.849 63.697 0.295 5.06 24 11.7 1.1
55 3 3 0 32.158 64.316 0.298 4.95 6 72.3 9.9
56 4 1 4 32.169 64.338 0.298 4.95 24 85.8 55.6
57 1 1 8 32.202 64.404 0.298 4.94 12 21.1 1.7
58 4 2 0 32.822 65.643 0.303 4.74 12 29.7 3.2
59 2 0 8 32.865 65.73 0.303 4.73 12 86.9 27.2
60 4 2 1 33.069 66.139 0.305 4.66 24 18.5 2.4
61 3 2 5 33.086 66.171 0.305 4.66 24 21.1 3.2
62 3 3 2 33.153 66.307 0.306 4.64 12 46.2 7.5
63 4 2 2 33.807 67.613 0.311 4.45 24 14.5 1.4
64 4 0 6 33.828 67.656 0.311 4.45 12 15.6 0.8
65 4 1 5 34.387 68.775 0.316 4.3 24 39.0 10.0
66 5 1 0 34.773 69.546 0.319 4.2 12 11.5 0.4
67 5 0 4 34.783 69.567 0.319 4.2 12 28.9 2.7
68 2 1 8 34.815 69.63 0.319 4.19 24 11.4 0.8
69 5 1 1 35.014 70.027 0.321 4.14 24 86.6 47.4
70 4 2 3 35.019 70.038 0.321 4.14 24 33.0 6.9
71 3 1 7 35.045 70.091 0.321 4.13 24 28.6 5.1
72 5 1 2 35.732 71.464 0.326 3.98 24 30.2 5.6
73 3 2 6 35.753 71.506 0.327 3.97 24 19.5 2.3
74 3 3 4 36.056 72.113 0.329 3.91 12 158.0 74.4
75 3 0 8 36.088 72.175 0.329 3.9 12 95.5 27.1
76 4 2 4 36.686 73.372 0.334 3.78 24 1.9 0.0
77 5 1 3 36.916 73.833 0.336 3.74 24 42.1 10.1
78 4 1 6 37.012 74.024 0.337 3.72 24 6.0 0.2
79 6 0 0 37.923 75.846 0.344 3.56 6 61.6 5.2
80 2 2 8 37.964 75.927 0.344 3.55 12 153.3 63.7
81 4 3 0 38.541 77.082 0.348 3.46 12 4.3 0.0
82 5 1 4 38.551 77.103 0.348 3.46 24 32.6 5.6
83 3 1 8 38.582 77.163 0.349 3.45 24 5.8 0.2
84 4 3 1 38.773 77.546 0.35 3.42 24 52.9 14.6
85 4 2 5 38.788 77.576 0.35 3.42 24 38.9 7.9
86 3 2 7 38.803 77.607 0.35 3.42 24 14.9 1.2
87 2 1 9 38.824 77.647 0.35 3.42 24 49.9 13.0
88 6 0 2 38.852 77.703 0.351 3.41 12 101.3 26.7
89 0 0 10 38.912 77.825 0.351 3.4 2 61.9 1.7
90 4 3 2 39.466 78.931 0.355 3.32 24 11.5 0.7
91 5 0 6 39.486 78.972 0.355 3.32 12 10.7 0.3
92 1 0 10 39.526 79.052 0.356 3.32 12 4.5 0.1
93 5 2 0 39.769 79.538 0.358 3.28 12 173.3 75.3
94 5 2 1 39.999 79.998 0.359 3.25 24 74.3 27.4
95 4 1 7 40.029 80.058 0.36 3.25 24 51.5 13.2
96 4 0 8 40.419 80.839 0.362 3.2 12 12.6 0.4
97 4 3 3 40.613 81.226 0.364 3.18 24 1.2 0.0
98 5 1 5 40.623 81.246 0.364 3.18 24 76.3 28.3
99 5 2 2 40.686 81.372 0.364 3.17 24 29.8 4.3
100 3 3 6 40.706 81.412 0.365 3.17 12 36.4 3.2
101 1 1 10 40.746 81.492 0.365 3.17 12 81.3 16.0
102 4 2 6 41.313 82.626 0.369 3.11 24 14.7 1.0
103 2 0 10 41.353 82.706 0.369 3.1 12 47.8 5.4
104 6 0 4 41.604 83.207 0.371 3.08 12 81.5 15.6
105 5 2 3 41.826 83.652 0.373 3.05 24 47.5 10.5
106 6 1 0 42.198 84.397 0.375 3.02 12 60.3 8.4
107 4 3 4 42.208 84.417 0.376 3.02 24 8.2 0.3
108 3 2 8 42.238 84.476 0.376 3.02 24 52.3 12.6
109 6 1 1 42.425 84.851 0.377 3.0 24 9.5 0.4
110 3 1 9 42.475 84.95 0.377 3.0 24 124.6 71.0
111 6 1 2 43.106 86.211 0.382 2.95 24 0.8 0.0
112 5 1 6 43.125 86.251 0.382 2.94 24 49.0 10.8
113 2 1 10 43.165 86.33 0.382 2.94 24 46.3 9.6
114 5 2 4 43.414 86.828 0.384 2.92 24 41.1 7.5
115 4 1 8 43.444 86.888 0.384 2.92 24 42.3 8.0
116 6 1 3 44.237 88.475 0.39 2.87 24 8.8 0.3
117 4 3 5 44.247 88.494 0.39 2.87 24 68.3 20.4
118 4 2 7 44.262 88.524 0.39 2.87 24 3.7 0.1
119 3 0 10 44.369 88.737 0.391 2.86 12 35.9 2.8
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 5.879 11.759 8.73213 15.4 2.4 2.4 5.6
2 0 0 2 7.217 14.434 7.12 53.3 8.3 8.4 5.6
3 1 1 0 10.219 20.439 5.0415 20.5 3.2 3.2 5.6
4 2 0 0 11.822 23.643 4.36607 576.9 89.6 90.5 5.6
5 1 1 2 12.556 25.112 4.11449 311.0 48.3 48.7 5.6
6 2 0 2 13.905 27.81 3.722 93.8 14.6 14.7 5.6
7 0 0 4 14.552 29.103 3.56 202.1 31.4 31.6 5.6
8 1 0 4 15.743 31.487 3.29656 130.7 20.3 20.4 5.6
9 2 1 1 16.153 32.305 3.21521 622.1 96.6 96.9 5.6
10 2 1 2 17.38 34.761 2.99437 14.3 2.2 2.2 5.7
11 1 1 4 17.913 35.827 2.90805 644.0 100.0 100.0 5.7
12 2 0 4 18.916 37.833 2.75907 140.8 21.9 21.8 5.7
13 2 1 3 19.274 38.548 2.70977 71.5 11.1 11.1 5.7
14 3 0 2 19.389 38.779 2.69427 10.5 1.6 1.6 5.7
15 2 2 0 20.784 41.567 2.52075 125.4 19.5 19.4 5.7
16 3 1 0 21.674 43.348 2.42186 49.3 7.7 7.6 5.7
17 3 1 1 22.002 44.003 2.38757 29.4 4.6 4.5 5.7
18 1 0 6 22.989 45.978 2.29025 31.8 4.9 4.9 5.7
19 3 0 4 23.387 46.774 2.25339 43.6 6.8 6.7 5.7
20 3 1 3 24.496 48.991 2.15728 64.3 10.0 9.8 5.7
21 4 0 2 25.376 50.752 2.08713 14.2 2.2 2.2 5.8
22 2 2 4 25.772 51.543 2.05724 7.5 1.2 1.1 5.8
23 3 1 4 26.531 53.063 2.00242 97.7 15.2 14.9 5.8
24 3 2 2 27.635 55.269 1.92841 15.6 2.4 2.4 5.8
25 4 1 0 27.996 55.992 1.90551 45.9 7.1 7.0 5.8
26 4 1 1 28.268 56.535 1.88867 88.2 13.7 13.4 5.8
27 3 1 5 29.0 58.0 1.84497 115.0 17.9 17.4 5.8
28 3 0 6 29.097 58.193 1.83938 53.7 8.3 8.1 5.8
29 0 0 8 30.166 60.332 1.78 51.3 8.0 7.7 5.8
30 5 0 0 30.808 61.616 1.74643 12.9 2.0 1.9 5.8
31 1 0 8 30.853 61.706 1.74413 6.5 1.0 1.0 5.8
32 2 2 6 31.174 62.348 1.72797 73.1 11.3 11.0 5.8
33 4 1 4 32.169 64.338 1.67999 65.5 10.2 9.8 5.9
34 2 0 8 32.865 65.73 1.64828 27.2 4.2 4.1 5.9
35 3 3 2 33.153 66.307 1.63556 7.5 1.2 1.1 5.9
36 4 1 5 34.387 68.775 1.58372 10.0 1.5 1.5 5.9
37 5 1 1 35.014 70.027 1.55891 54.3 8.4 8.1 5.9
38 5 1 2 35.732 71.464 1.53162 7.9 1.2 1.2 5.9
39 3 3 4 36.056 72.113 1.51969 74.4 11.6 11.0 5.9
40 3 0 8 36.088 72.175 1.51856 27.1 4.2 4.0 5.9
41 5 1 3 36.916 73.833 1.48916 10.1 1.6 1.5 6.0
42 2 2 8 37.964 75.927 1.45403 63.7 9.9 9.3 6.0
43 4 3 1 38.773 77.546 1.42831 22.5 3.5 3.3 6.0
44 6 0 2 38.852 77.703 1.42587 40.9 6.3 6.0 6.0
45 5 2 0 39.769 79.538 1.39826 75.3 11.7 11.0 6.0
46 5 2 1 39.999 79.998 1.39157 40.6 6.3 5.9 6.0
47 5 1 5 40.623 81.246 1.37381 28.3 4.4 4.1 6.1
48 5 2 2 40.686 81.372 1.37205 7.5 1.2 1.1 6.1
49 1 1 10 40.746 81.492 1.37038 16.0 2.5 2.3 6.1
50 6 0 4 41.604 83.207 1.34713 15.6 2.4 2.3 6.1
51 5 2 3 41.826 83.652 1.34128 10.5 1.6 1.5 6.1
52 6 1 0 42.198 84.397 1.33164 8.7 1.4 1.3 6.1
53 3 2 8 42.238 84.476 1.33062 12.6 2.0 1.8 6.1
54 3 1 9 42.475 84.95 1.3246 71.0 11.0 10.2 6.1
55 5 1 6 43.125 86.251 1.30846 10.8 1.7 1.5 6.1
56 2 1 10 43.165 86.33 1.30749 9.6 1.5 1.4 6.1
57 4 1 8 43.444 86.888 1.30076 15.5 2.4 2.2 6.1
58 4 3 5 44.247 88.494 1.28191 20.5 3.2 2.9 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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