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
2, t-osumilite, f-sogdianite
(Na,K)K[Zr,Fe,Ti](2)(Li,Al)(3)[Si(12)O(30)]
Hexagonal P 6/mcc Z = 2
R =0.032 NR =584
13 .12 .1993
Ref.Str.:
Kabalov Yu.K., Sokolova E.V., Pautov L.A. (1993)
* Dokl. RAN, 332, 5, 571-574
Reserv:
K[Zr(0.79)Fe(0.77)Ti(0.4)][Li(2.83)Al(0.1)]
[Si(12)O(30)][Na(0.93)K(0.07)]
R = R(p). Rietveld refinement. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.0367 alpha = 90.0
b = 10.0367 beta = 90.0
c = 14.1992 gamma = 120.0
Unit cell volume (cub. angs.) = 1238.73
Molar volume ( cub.cm/mol.) = 373.07
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 0.4 Zr = 0.46, Fe = 0.42, Ti = 0.12
2 0.3333 0.6667 0.0 8.7 K = 0.05, Na = 0.45
3 0.0 0.0 0.25 0.9 K = 1.00
4 0.1166 0.3556 0.1104 0.33 Si = 1.00
5 0.0 0.5 0.25 2.0 Li = 0.94, Al = 0.03
6 0.1352 0.4054 0.0 0.9 O = 0.5 , O = 0.0
7 0.2196 0.2796 0.1377 0.3 O = 1.00
8 0.1561 0.5012 0.1724 0.5 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 0.0
3 3 0.0 0.0 0.25
4 4 0.1166 0.3556 0.1104
5 5 0.0 0.5 0.25
6 6 0.1352 0.4054 0.0
7 7 0.2196 0.2796 0.1377
8 8 0.1561 0.5012 0.1724
9 4 0.6444 0.761 0.1104
10 4 0.239 0.8834 0.1104
11 5 0.5 0.5 0.25
12 5 0.5 0.0 0.25
13 6 0.5946 0.7298 0.0
14 6 0.2702 0.8648 0.0
15 7 0.7204 0.94 0.1377
16 7 0.06 0.7804 0.1377
17 8 0.4988 0.6549 0.1724
18 8 0.3451 0.8439 0.1724
19 1 0.6667 0.3333 0.25
20 2 0.6667 0.3333 0.0
21 4 0.8834 0.6444 0.1104
22 6 0.8648 0.5946 0.0
23 7 0.7804 0.7204 0.1377
24 8 0.8439 0.4988 0.1724
25 4 0.3556 0.239 0.1104
26 4 0.761 0.1166 0.1104
27 6 0.4054 0.2702 0.0
28 6 0.7298 0.1352 0.0
29 7 0.2796 0.06 0.1377
30 7 0.94 0.2196 0.1377
31 8 0.5012 0.3451 0.1724
32 8 0.6549 0.1561 0.1724
33 1 0.3333 0.6666 0.75
34 2 0.3333 0.6666 0.5
35 3 0.0 0.0 0.75
36 4 0.1166 0.761 0.6104
37 5 0.0 0.5 0.75
38 6 0.1352 0.7298 0.5
39 7 0.2196 0.94 0.6377
40 8 0.1561 0.6549 0.6724
41 4 0.6444 0.8834 0.6104
42 4 0.239 0.3556 0.6104
43 5 0.5 0.0 0.75
44 5 0.5 0.5 0.75
45 6 0.5946 0.8648 0.5
46 6 0.2702 0.4054 0.5
47 7 0.7204 0.7804 0.6377
48 7 0.06 0.2796 0.6377
49 8 0.4988 0.8439 0.6724
50 8 0.3451 0.5012 0.6724
51 1 0.6667 0.3334 0.75
52 2 0.6667 0.3334 0.5
53 4 0.8834 0.239 0.6104
54 6 0.8648 0.2702 0.5
55 7 0.7804 0.06 0.6377
56 8 0.8439 0.3451 0.6724
57 4 0.3556 0.1166 0.6104
58 4 0.761 0.6444 0.6104
59 6 0.4054 0.1352 0.5
60 6 0.7298 0.5946 0.5
61 7 0.2796 0.2196 0.6377
62 7 0.94 0.7204 0.6377
63 8 0.5012 0.1561 0.6724
64 8 0.6549 0.4988 0.6724
65 4 0.1166 0.3556 0.8896
66 7 0.2196 0.2796 0.8623
67 8 0.1561 0.5012 0.8276
68 4 0.6444 0.761 0.8896
69 4 0.239 0.8834 0.8896
70 7 0.7204 0.94 0.8623
71 7 0.06 0.7804 0.8623
72 8 0.4988 0.6549 0.8276
73 8 0.3451 0.8439 0.8276
74 4 0.8834 0.6444 0.8896
75 7 0.7804 0.7204 0.8623
76 8 0.8439 0.4988 0.8276
77 4 0.3556 0.239 0.8896
78 4 0.761 0.1166 0.8896
79 7 0.2796 0.06 0.8623
80 7 0.94 0.2196 0.8623
81 8 0.5012 0.3451 0.8276
82 8 0.6549 0.1561 0.8276
83 4 0.1166 0.761 0.3896
84 7 0.2196 0.94 0.3623
85 8 0.1561 0.6549 0.3276
86 4 0.6444 0.8834 0.3896
87 4 0.239 0.3556 0.3896
88 7 0.7204 0.7804 0.3623
89 7 0.06 0.2796 0.3623
90 8 0.4988 0.8439 0.3276
91 8 0.3451 0.5012 0.3276
92 4 0.8834 0.239 0.3896
93 7 0.7804 0.06 0.3623
94 8 0.8439 0.3451 0.3276
95 4 0.3556 0.1166 0.3896
96 4 0.761 0.6444 0.3896
97 7 0.2796 0.2196 0.3623
98 7 0.94 0.7204 0.3623
99 8 0.5012 0.1561 0.3276
100 8 0.6549 0.4988 0.3276
X-ray density (g/cm cub.) = 2.67
MU (1/cm) = 197.501 Mass attenuation coefficient (cm**2/g) = 73.909
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
2.045 8
2.0455 8
2.0446 8
2.0446 8
2.0451 8
2.0454 8
2 K ,Na 3.228 9
2.37 6
2.9934 8
2.3703 6
2.3692 6
2.9937 8
2.9931 8
2.9934 8
2.9937 8
2.9931 8
3 K 3.228 12
3.015 7
3.015 7
3.0151 7
3.015 7
3.015 7
3.0151 7
3.015 7
3.015 7
3.0151 7
3.015 7
3.015 7
3.0151 7
4 Si 2.1 4
1.6275 6
1.6092 7
1.5775 8
1.6541 7
5 Li ,Al 2.448 4
1.9105 8
1.9105 8
1.9105 8
1.9105 8
6 O ,O 3.264 6
2.6841 7
2.5999 8
2.736 7
2.6841 7
2.5999 8
2.736 7
7 O 3.264 6
2.6841 6
2.6483 8
2.7359 6
2.5588 7
2.559 7
2.6086 8
8 O 3.264 8
2.5999 6
2.6483 7
2.984 8
2.984 8
3.1215 8
2.6087 7
2.69 8
2.9077 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 5.907 11.813 0.058 185.89 6 30.2 66.4
2 0 0 2 7.238 14.476 0.07 123.05 2 180.1 520.4
3 1 0 2 9.362 18.724 0.091 72.65 12 43.5 107.7
4 1 1 0 10.267 20.534 0.1 60.04 6 11.5 3.1
5 2 0 0 11.877 23.754 0.115 44.33 6 184.2 588.1
6 1 1 2 12.607 25.215 0.122 39.11 12 153.1 716.7
7 2 0 2 13.964 27.928 0.135 31.51 12 23.1 13.1
8 0 0 4 14.594 29.189 0.141 28.68 2 247.0 228.0
9 1 0 4 15.794 31.588 0.152 24.21 12 80.7 123.3
10 2 1 0 15.799 31.598 0.152 24.19 12 22.2 9.3
11 2 1 1 16.228 32.455 0.156 22.83 24 117.5 492.8
12 2 1 2 17.458 34.915 0.168 19.48 24 40.8 50.8
13 1 1 4 17.977 35.955 0.173 18.27 12 253.7 919.5
14 3 0 0 17.982 35.964 0.173 18.26 6 119.7 102.3
15 2 0 4 18.986 37.973 0.182 16.2 12 102.8 133.9
16 2 1 3 19.355 38.71 0.185 15.52 24 75.0 136.5
17 3 0 2 19.477 38.955 0.186 15.31 12 88.3 93.4
18 2 2 0 20.884 41.768 0.199 13.11 6 193.6 192.2
19 2 1 4 21.775 43.551 0.207 11.94 24 44.1 36.3
20 3 1 0 21.779 43.559 0.207 11.93 12 60.6 34.3
21 3 1 1 22.107 44.214 0.21 11.54 24 27.4 13.5
22 0 0 6 22.208 44.415 0.211 11.42 2 21.9 0.7
23 2 2 2 22.215 44.43 0.211 11.41 12 65.9 38.8
24 1 0 6 23.062 46.123 0.219 10.49 12 13.6 1.5
25 3 1 2 23.069 46.138 0.219 10.48 24 3.5 0.2
26 3 0 4 23.484 46.968 0.223 10.06 12 114.7 103.5
27 4 0 0 24.307 48.614 0.23 9.31 6 46.1 7.7
28 2 1 5 24.603 49.206 0.233 9.05 24 21.0 6.2
29 3 1 3 24.607 49.213 0.233 9.05 24 66.6 62.8
30 1 1 6 24.701 49.402 0.234 8.97 12 72.0 36.4
31 2 0 6 25.491 50.981 0.241 8.35 12 31.0 6.3
32 4 0 2 25.498 50.995 0.241 8.35 12 12.2 1.0
33 2 2 4 25.883 51.767 0.244 8.07 12 61.7 24.0
34 3 1 4 26.648 53.295 0.251 7.55 24 97.1 111.4
35 3 2 0 26.651 53.302 0.251 7.55 12 78.9 36.7
36 3 2 1 26.934 53.867 0.253 7.37 24 4.3 0.2
37 2 1 6 27.763 55.526 0.26 6.88 24 5.5 0.3
38 3 2 2 27.769 55.539 0.26 6.87 24 4.7 0.2
39 4 1 0 28.136 56.273 0.264 6.67 12 135.8 96.2
40 4 1 1 28.409 56.818 0.266 6.53 24 87.8 78.8
41 4 0 4 28.857 57.714 0.27 6.3 12 12.0 0.7
42 3 1 5 29.123 58.247 0.272 6.17 24 116.2 130.3
43 3 2 3 29.127 58.253 0.272 6.17 24 15.4 2.3
44 3 0 6 29.21 58.421 0.273 6.13 12 129.8 80.7
45 4 1 2 29.217 58.433 0.273 6.13 24 110.0 115.9
46 0 0 8 30.262 60.523 0.282 5.66 2 301.7 67.2
47 4 1 3 30.533 61.065 0.284 5.55 24 42.3 15.5
48 1 0 8 30.954 61.908 0.288 5.39 12 28.8 3.5
49 3 2 4 30.963 61.926 0.288 5.38 24 10.0 0.8
50 5 0 0 30.966 61.932 0.288 5.38 6 92.0 17.8
51 2 1 7 31.214 62.428 0.29 5.29 24 17.9 2.7
52 2 2 6 31.302 62.604 0.29 5.25 12 193.6 154.0
53 3 1 6 31.981 63.962 0.296 5.01 24 42.9 14.5
54 5 0 2 31.987 63.974 0.296 5.01 12 34.0 4.5
55 1 1 8 32.313 64.626 0.299 4.9 12 13.5 0.7
56 4 1 4 32.322 64.643 0.299 4.9 24 113.5 98.7
57 3 3 0 32.324 64.649 0.299 4.9 6 43.5 3.6
58 2 0 8 32.981 65.961 0.304 4.69 12 108.0 42.8
59 4 2 0 32.992 65.985 0.304 4.69 12 4.5 0.1
60 3 2 5 33.236 66.473 0.306 4.61 24 20.3 3.0
61 4 2 1 33.241 66.481 0.306 4.61 24 20.6 3.1
62 3 3 2 33.323 66.646 0.307 4.59 12 90.3 29.2
63 4 0 6 33.975 67.95 0.312 4.41 12 41.1 5.8
64 4 2 2 33.98 67.961 0.312 4.4 24 31.0 6.6
65 4 1 5 34.547 69.095 0.317 4.26 24 60.4 24.3
66 2 1 8 34.945 69.89 0.32 4.16 24 9.0 0.5
67 5 0 4 34.954 69.907 0.32 4.16 12 13.2 0.6
68 5 1 0 34.957 69.913 0.32 4.16 12 7.0 0.2
69 3 1 7 35.19 70.38 0.322 4.1 24 42.9 11.8
70 4 2 3 35.197 70.394 0.322 4.1 24 27.0 4.7
71 5 1 1 35.198 70.396 0.322 4.1 24 91.0 53.0
72 3 2 6 35.914 71.827 0.328 3.94 24 47.9 14.1
73 5 1 2 35.919 71.838 0.328 3.94 24 50.7 15.9
74 3 0 8 36.227 72.455 0.33 3.87 12 132.1 52.8
75 3 3 4 36.236 72.471 0.33 3.87 12 206.5 129.1
76 4 2 4 36.87 73.74 0.335 3.74 24 17.3 1.8
77 5 1 3 37.108 74.216 0.337 3.7 24 57.1 18.9
78 4 1 6 37.182 74.364 0.338 3.69 24 45.6 12.0
79 2 2 8 38.118 76.236 0.345 3.52 12 196.9 106.8
80 6 0 0 38.129 76.258 0.345 3.52 6 98.0 13.2
81 3 1 8 38.741 77.482 0.35 3.43 24 6.5 0.2
82 5 1 4 38.749 77.499 0.35 3.43 24 52.3 14.7
83 4 3 0 38.752 77.504 0.35 3.43 12 16.1 0.7
84 2 1 9 38.971 77.942 0.352 3.39 24 45.4 10.9
85 3 2 7 38.977 77.953 0.352 3.39 24 20.9 2.3
86 4 2 5 38.981 77.961 0.352 3.39 24 38.1 7.7
87 4 3 1 38.985 77.969 0.352 3.39 24 53.1 15.0
88 0 0 10 39.045 78.091 0.352 3.38 2 5.2 0.0
89 6 0 2 39.062 78.123 0.352 3.38 12 142.9 54.0
90 1 0 10 39.664 79.328 0.357 3.3 12 13.2 0.5
91 5 0 6 39.675 79.35 0.357 3.3 12 2.2 0.0
92 4 3 2 39.68 79.361 0.357 3.3 24 8.1 0.3
93 5 2 0 39.989 79.979 0.359 3.26 12 213.5 116.0
94 4 1 7 40.212 80.424 0.361 3.23 24 54.2 14.8
95 5 2 1 40.22 80.44 0.361 3.23 24 83.7 35.4
96 4 0 8 40.594 81.187 0.364 3.18 12 18.1 0.8
97 5 1 5 40.83 81.661 0.365 3.16 24 86.0 36.5
98 4 3 3 40.833 81.666 0.366 3.16 24 4.6 0.1
99 1 1 10 40.894 81.789 0.366 3.15 12 120.7 35.9
100 3 3 6 40.905 81.81 0.366 3.15 12 79.5 15.6
101 5 2 2 40.91 81.821 0.366 3.15 24 74.0 26.9
102 2 0 10 41.507 83.013 0.37 3.09 12 25.9 1.6
103 4 2 6 41.517 83.034 0.371 3.08 24 7.6 0.3
104 6 0 4 41.826 83.652 0.373 3.05 12 130.5 40.7
105 5 2 3 42.056 84.112 0.374 3.03 24 71.4 24.2
106 3 2 8 42.428 84.856 0.377 3.0 24 67.5 21.4
107 4 3 4 42.436 84.872 0.377 3.0 24 23.4 2.6
108 6 1 0 42.438 84.877 0.377 3.0 12 77.9 14.2
109 3 1 9 42.653 85.307 0.379 2.98 24 134.5 84.4
110 6 1 1 42.667 85.333 0.379 2.98 24 11.7 0.6
111 2 1 10 43.334 86.669 0.384 2.93 24 68.9 21.7
112 5 1 6 43.345 86.69 0.384 2.93 24 39.0 7.0
113 6 1 2 43.35 86.701 0.384 2.93 24 21.6 2.1
114 4 1 8 43.644 87.288 0.386 2.91 24 72.0 23.6
115 5 2 4 43.652 87.304 0.386 2.91 24 16.9 1.3
116 4 2 7 44.481 88.963 0.392 2.86 24 0.8 0.0
117 4 3 5 44.485 88.971 0.392 2.86 24 89.8 36.0
118 6 1 3 44.488 88.976 0.392 2.86 24 10.6 0.5
119 3 0 10 44.549 89.098 0.392 2.85 12 78.4 13.7
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 5.907 11.813 8.69204 66.4 6.5 6.6 5.6
2 0 0 2 7.238 14.476 7.0996 520.4 50.9 51.8 5.6
3 1 0 2 9.362 18.724 5.49853 107.7 10.5 10.7 5.6
4 2 0 0 11.877 23.754 4.34602 588.1 57.6 58.1 5.6
5 1 1 2 12.607 25.215 4.09796 716.7 70.1 70.8 5.6
6 2 0 2 13.964 27.928 3.70666 13.1 1.3 1.3 5.6
7 0 0 4 14.594 29.189 3.5498 228.0 22.3 22.4 5.6
8 1 0 4 15.794 31.588 3.28631 132.6 13.0 13.0 5.6
9 2 1 1 16.228 32.455 3.20073 492.8 48.2 48.4 5.6
10 2 1 2 17.458 34.915 2.98154 50.8 5.0 5.0 5.7
11 1 1 4 17.977 35.955 2.89805 1021.9 100.0 100.0 5.7
12 2 0 4 18.986 37.973 2.74926 133.9 13.1 13.1 5.7
13 2 1 3 19.355 38.71 2.69885 136.5 13.4 13.3 5.7
14 3 0 2 19.477 38.955 2.68256 93.4 9.1 9.1 5.7
15 2 2 0 20.884 41.768 2.50918 192.2 18.8 18.7 5.7
16 2 1 4 21.775 43.551 2.41114 70.6 6.9 6.9 5.7
17 3 1 1 22.107 44.214 2.37673 13.5 1.3 1.3 5.7
18 2 2 2 22.215 44.43 2.36577 38.8 3.8 3.8 5.7
19 3 0 4 23.484 46.968 2.2446 103.5 10.1 10.0 5.7
20 3 1 3 24.607 49.213 2.14814 69.0 6.8 6.7 5.7
21 1 1 6 24.701 49.402 2.14047 36.4 3.6 3.5 5.7
22 2 2 4 25.883 51.767 2.04898 24.0 2.3 2.3 5.8
23 3 1 4 26.648 53.295 1.99432 148.1 14.5 14.2 5.8
24 4 1 0 28.136 56.273 1.89676 96.2 9.4 9.2 5.8
25 4 1 1 28.409 56.818 1.88006 78.8 7.7 7.5 5.8
26 3 1 5 29.123 58.247 1.83783 132.6 13.0 12.6 5.8
27 4 1 2 29.217 58.433 1.83249 196.6 19.2 18.7 5.8
28 0 0 8 30.262 60.523 1.7749 67.2 6.6 6.4 5.8
29 4 1 3 30.533 61.065 1.76064 15.5 1.5 1.5 5.8
30 5 0 0 30.966 61.932 1.73841 22.1 2.2 2.1 5.8
31 2 2 6 31.302 62.604 1.72161 154.0 15.1 14.6 5.8
32 3 1 6 31.981 63.962 1.6888 19.0 1.9 1.8 5.9
33 4 1 4 32.322 64.643 1.67292 102.3 10.0 9.7 5.9
34 2 0 8 32.981 65.961 1.64315 42.9 4.2 4.0 5.9
35 3 3 2 33.323 66.646 1.6282 29.2 2.9 2.8 5.9
36 4 2 2 33.98 67.961 1.60036 12.5 1.2 1.2 5.9
37 4 1 5 34.547 69.095 1.57729 24.3 2.4 2.3 5.9
38 5 1 1 35.198 70.396 1.55179 69.5 6.8 6.5 5.9
39 5 1 2 35.919 71.838 1.52471 30.0 2.9 2.8 5.9
40 3 3 4 36.236 72.471 1.51319 181.9 17.8 16.9 5.9
41 5 1 3 37.108 74.216 1.48257 18.9 1.8 1.8 6.0
42 4 1 6 37.182 74.364 1.48004 12.0 1.2 1.1 6.0
43 2 2 8 38.118 76.236 1.44902 120.1 11.8 11.1 6.0
44 5 1 4 38.749 77.499 1.42905 15.4 1.5 1.4 6.0
45 4 3 1 38.985 77.969 1.42178 35.9 3.5 3.3 6.0
46 6 0 2 39.062 78.123 1.41942 54.0 5.3 5.0 6.0
47 5 2 0 39.989 79.979 1.39184 116.0 11.4 10.6 6.0
48 5 2 1 40.22 80.44 1.3852 50.3 4.9 4.6 6.0
49 5 1 5 40.83 81.661 1.36805 36.6 3.6 3.3 6.1
50 1 1 10 40.894 81.789 1.36628 78.4 7.7 7.2 6.1
51 6 0 4 41.826 83.652 1.34128 40.7 4.0 3.7 6.1
52 5 2 3 42.056 84.112 1.3353 24.2 2.4 2.2 6.1
53 3 2 8 42.428 84.856 1.32579 38.2 3.7 3.5 6.1
54 3 1 9 42.653 85.307 1.32012 85.0 8.3 7.7 6.1
55 2 1 10 43.334 86.669 1.30339 30.9 3.0 2.8 6.1
56 4 1 8 43.644 87.288 1.29598 24.9 2.4 2.2 6.2
57 4 3 5 44.485 88.971 1.27647 36.5 3.6 3.3 6.2
58 3 0 10 44.549 89.098 1.27504 13.7 1.3 1.2 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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