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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OFFRETITE
3, D, f-zeolites, DF, ZL
K(0.91)Mg(1.02)Ca(1.13)Al(5.41)Si(12.62)O(36).16.64H(2)O
Hexagonal P 6(-)m2 Z = 1
R =0.096 NR =391
14 .10 .1998
Ref.Str.:
Gualtieri A. et al. (1998)
* Amer. Mineral., 83, 590-606
Reserv:
Z coordinate of pos.13 is corrected (in the article Z=0.2335).D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 13.39 alpha = 90.0
b = 13.39 beta = 90.0
c = 7.598 gamma = 120.0
Unit cell volume (cub. angs.) = 1179.75
Molar volume ( cub.cm/mol.) = 710.61
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.9986 0.2321 0.2087 0.04 Si = 0.7 , Al = 0.3
2 0.0884 0.4231 0.5 0.02 Si = 0.7 , Al = 0.3
3 0.026 0.3494 0.316 0.02 O = 1.00
4 0.0962 0.9037 0.25 0.03 O = 1.00
5 0.8734 0.1265 0.2926 0.07 O = 1.00
6 0.0052 0.2644 0.0 0.02 O = 1.00
7 0.2331 0.7668 0.5 0.03 O = 1.00
8 0.4602 0.5397 0.5 0.04 O = 1.00
9 0.6667 0.3333 0.4021 0.04 Ca = 0.4 , Ca = 0.0
10 0.6667 0.3333 0.2664 0.05 Ca = 0.36, Ca = 0.0
11 0.0 0.0 0.5 0.05 K = 0.96, K = 0.0
12 0.3333 0.6667 0.0 0.04 Mg = 0.97, Mg = 0.0
13 0.3333 0.6667 0.2635 0.12 H(2)O = 1.00
14 0.2432 0.7568 0.0 0.06 H(2)O = 0.81, H(2)O = 0.0
15 0.135 0.5104 0.0 0.06 H(2)O = 0.26, H(2)O = 0.0
16 0.7663 0.2337 0.5 0.06 H(2)O = 0.85, H(2)O = 0.0
17 0.5675 0.4325 0.1682 0.06 H(2)O = 1.00
18 0.7461 0.2539 0.0 0.06 H(2)O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.9986 0.2321 0.2087
2 2 0.0884 0.4231 0.5
3 3 0.026 0.3494 0.316
4 4 0.0962 0.9037 0.25
5 5 0.8734 0.1265 0.2926
6 6 0.0052 0.2644 0.0
7 7 0.2331 0.7668 0.5
8 8 0.4602 0.5397 0.5
9 9 0.6667 0.3333 0.4021
10 10 0.6667 0.3333 0.2664
11 11 0.0 0.0 0.5
12 12 0.3333 0.6667 0.0
13 13 0.3333 0.6667 0.2635
14 14 0.2432 0.7568 0.0
15 15 0.135 0.5104 0.0
16 16 0.7663 0.2337 0.5
17 17 0.5675 0.4325 0.1682
18 18 0.7461 0.2539 0.0
19 1 0.7679 0.7665 0.2087
20 1 0.2335 0.0014 0.2087
21 2 0.5769 0.6653 0.5
22 2 0.3347 0.9116 0.5
23 3 0.6506 0.6766 0.316
24 3 0.3234 0.974 0.316
25 4 0.0963 0.1925 0.25
26 4 0.8075 0.9038 0.25
27 5 0.8735 0.7469 0.2926
28 5 0.2531 0.1266 0.2926
29 6 0.7356 0.7408 0.0
30 6 0.2592 0.9948 0.0
31 7 0.2332 0.4663 0.5
32 7 0.5337 0.7669 0.5
33 8 0.4603 0.9205 0.5
34 8 0.0795 0.5398 0.5
35 14 0.2432 0.4864 0.0
36 14 0.5136 0.7568 0.0
37 15 0.4896 0.6246 0.0
38 15 0.3754 0.865 0.0
39 16 0.7663 0.5326 0.5
40 16 0.4674 0.2337 0.5
41 17 0.5675 0.135 0.1682
42 17 0.865 0.4325 0.1682
43 18 0.7461 0.4922 0.0
44 18 0.5078 0.2539 0.0
45 1 0.9986 0.2321 0.7913
46 3 0.026 0.3494 0.684
47 4 0.0962 0.9037 0.75
48 5 0.8734 0.1265 0.7074
49 9 0.6667 0.3333 0.5979
50 10 0.6667 0.3333 0.7336
51 13 0.3333 0.6667 0.7365
52 17 0.5675 0.4325 0.8318
53 1 0.7679 0.7665 0.7913
54 1 0.2335 0.0014 0.7913
55 3 0.6506 0.6766 0.684
56 3 0.3234 0.974 0.684
57 4 0.0963 0.1925 0.75
58 4 0.8075 0.9038 0.75
59 5 0.8735 0.7469 0.7074
60 5 0.2531 0.1266 0.7074
61 17 0.5675 0.135 0.8318
62 17 0.865 0.4325 0.8318
63 1 0.9986 0.7665 0.2087
64 2 0.0884 0.6653 0.5
65 3 0.026 0.6766 0.316
66 6 0.0052 0.7408 0.0
67 15 0.135 0.6246 0.0
68 1 0.7679 0.0014 0.2087
69 1 0.2335 0.2321 0.2087
70 2 0.5769 0.9116 0.5
71 2 0.3347 0.4231 0.5
72 3 0.6506 0.974 0.316
73 3 0.3234 0.3494 0.316
74 6 0.7356 0.9948 0.0
75 6 0.2592 0.2644 0.0
76 15 0.4896 0.865 0.0
77 15 0.3754 0.5104 0.0
78 1 0.9986 0.7665 0.7913
79 3 0.026 0.6766 0.684
80 1 0.7679 0.0014 0.7913
81 1 0.2335 0.2321 0.7913
82 3 0.6506 0.974 0.684
83 3 0.3234 0.3494 0.684
X-ray density (g/cm cub.) = 2.13
MU (1/cm) = 77.291 Mass attenuation coefficient (cm**2/g) = 36.292
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Si ,Al 2.484 4
1.6401 3
1.6869 5
1.6343 6
1.6688 4
2 Si ,Al 2.484 4
1.6739 3
1.7241 7
1.6254 8
1.6739 3
3 O 3.432 9
2.6488 5
2.6116 6
3.0653 15
3.3256 16
2.744 4
2.7855 7
2.6722 8
3.0894 17
2.7961 3
4 O 3.432 6
2.744 3
2.6729 5
2.6751 5
2.6829 6
2.7429 3
2.6819 6
5 O 3.432 8
2.6488 3
2.8649 6
2.9426 16
2.6751 4
2.6729 4
3.1517 5
2.6475 3
2.8641 6
6 O 3.432 10
2.6116 3
2.8649 5
2.8541 15
3.4012 18
2.6829 4
3.0852 14
2.6116 3
2.8649 5
2.6829 4
3.4011 6
7 O 3.432 8
2.9366 13
2.7855 3
2.6888 8
2.6865 8
2.9366 13
2.7855 3
2.7846 3
2.7846 3
8 O 3.432 6
2.6722 3
2.6865 7
2.6888 7
2.6722 3
2.6711 3
2.6711 3
9 Ca ,Ca 3.048 6
2.4268 16
2.9071 17
2.4277 16
2.4277 16
2.9063 17
2.9063 17
10 Ca ,Ca 3.048 9
2.9131 16
2.4186 17
2.7364 18
2.9139 16
2.9139 16
2.4176 17
2.4176 17
2.7371 18
2.7371 18
11 K ,K 3.396 12
2.931 4
3.3313 5
2.931 4
2.931 4
3.3314 5
3.3314 5
2.931 4
3.3313 5
2.931 4
2.931 4
3.3314 5
3.3314 5
12 Mg ,Mg 2.688 11
2.0021 13
2.0896 14
2.4235 15
2.0909 14
2.0909 14
2.4245 15
2.423 15
2.0021 13
2.4231 15
2.4236 15
2.4243 15
13 H(2)O 3.6 16
2.9366 7
3.4493 8
2.8939 14
3.1435 15
2.9376 7
2.9376 7
3.4482 8
3.4482 8
2.8948 14
2.8948 14
3.1443 15
3.1431 15
3.5939 13
3.1432 15
3.1436 15
3.1442 15
14 H(2)O,H(2)O 3.6 12
2.8939 13
2.8643 15
3.5004 3
3.0852 6
1.6334 15
2.8939 13
3.5004 3
3.5004 3
3.0853 6
1.6334 15
2.8643 15
3.5004 3
15 H(2)O,H(2)O 3.6 11
3.0653 3
2.8541 6
3.1435 13
2.8643 14
1.6334 14
3.467 17
3.0653 3
3.1435 13
3.467 17
1.5291 15
3.219 15
16 H(2)O,H(2)O 3.6 10
3.3256 3
2.9426 5
3.4161 17
3.4161 17
3.3256 3
2.9426 5
3.4161 17
3.4161 17
3.3255 3
3.3255 3
17 H(2)O 3.6 10
3.5415 8
3.0894 3
3.467 15
3.4161 16
3.4161 16
2.4657 18
2.4657 18
2.556 17
3.0895 3
3.467 15
18 H(2)O 3.6 8
3.4012 6
2.4657 17
2.4657 17
3.1907 18
3.1907 18
2.4657 17
2.4657 17
3.4011 6
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 3.809 7.617 0.043 450.28 6 51.6 516.9
2 0 0 1 5.819 11.637 0.066 191.62 2 52.0 74.5
3 1 1 0 6.607 13.213 0.075 148.13 6 29.9 57.0
4 1 0 1 6.962 13.923 0.079 133.19 12 27.7 88.0
5 2 0 0 7.634 15.269 0.086 110.37 6 73.1 254.0
6 1 1 1 8.821 17.642 0.1 82.12 12 9.8 6.9
7 2 0 1 9.62 19.24 0.108 68.69 12 60.2 214.7
8 2 1 0 10.122 20.244 0.114 61.84 12 74.8 298.7
9 3 0 0 11.495 22.989 0.129 47.47 6 95.3 185.9
10 0 0 2 11.698 23.397 0.132 45.76 2 50.8 17.0
11 2 1 1 11.706 23.412 0.132 45.7 24 80.1 506.0
12 1 0 2 12.319 24.639 0.138 41.06 12 102.4 371.0
13 3 0 1 12.92 25.839 0.145 37.15 12 39.4 49.8
14 2 2 0 13.303 26.607 0.149 34.92 6 73.5 81.4
15 1 1 2 13.481 26.962 0.151 33.95 12 33.3 32.4
16 3 1 0 13.857 27.714 0.155 32.03 12 29.6 24.2
17 2 0 2 14.029 28.057 0.157 31.2 12 53.4 76.8
18 2 2 1 14.563 29.127 0.163 28.81 12 29.1 21.0
19 3 1 1 15.075 30.149 0.169 26.76 24 34.1 53.5
20 4 0 0 15.409 30.818 0.172 25.53 6 176.8 343.9
21 2 1 2 15.565 31.129 0.174 24.98 24 114.6 565.3
22 3 0 2 16.517 33.033 0.185 21.98 12 35.9 24.4
23 4 0 1 16.522 33.044 0.185 21.96 12 82.1 127.6
24 3 2 0 16.831 33.661 0.188 21.1 12 21.4 8.3
25 0 0 3 17.706 35.413 0.197 18.89 2 56.4 8.6
26 4 1 0 17.722 35.444 0.198 18.85 12 96.4 151.2
27 2 2 2 17.86 35.72 0.199 18.53 12 18.7 5.6
28 3 2 1 17.865 35.73 0.199 18.52 24 46.7 69.7
29 1 0 3 18.138 36.276 0.202 17.92 12 11.3 2.0
30 3 1 2 18.289 36.577 0.204 17.59 24 31.0 29.2
31 4 1 1 18.714 37.427 0.208 16.73 24 13.3 5.1
32 1 1 3 18.976 37.952 0.211 16.22 12 0.2 0.0
33 2 0 3 19.383 38.767 0.215 15.47 12 54.3 39.3
34 5 0 0 19.398 38.796 0.216 15.45 6 40.6 11.0
35 4 0 2 19.526 39.051 0.217 15.23 12 17.9 4.2
36 3 3 0 20.192 40.383 0.224 14.13 6 147.9 133.2
37 5 0 1 20.32 40.639 0.225 13.93 12 40.2 19.4
38 2 1 3 20.565 41.129 0.228 13.57 24 10.4 2.5
39 4 2 0 20.579 41.157 0.228 13.55 12 45.7 24.4
40 3 2 2 20.7 41.4 0.229 13.37 24 20.8 9.9
41 3 3 1 21.084 42.168 0.234 12.83 12 50.9 28.6
42 3 0 3 21.322 42.644 0.236 12.51 12 61.6 41.0
43 4 1 2 21.454 42.907 0.237 12.34 24 20.6 9.1
44 4 2 1 21.458 42.916 0.237 12.34 24 52.5 58.6
45 5 1 0 21.706 43.412 0.24 12.02 12 19.5 3.9
46 2 2 3 22.419 44.838 0.248 11.18 12 16.0 2.5
47 5 1 1 22.55 45.1 0.249 11.03 24 38.1 27.6
48 3 1 3 22.775 45.551 0.251 10.79 24 40.4 30.3
49 5 0 2 22.9 45.801 0.253 10.65 12 71.4 46.8
50 6 0 0 23.488 46.976 0.259 10.06 6 20.0 1.7
51 3 3 2 23.597 47.195 0.26 9.95 12 17.8 2.7
52 4 0 3 23.819 47.639 0.262 9.74 12 56.7 27.0
53 4 3 0 23.832 47.664 0.262 9.73 12 16.8 2.4
54 0 0 4 23.924 47.847 0.263 9.65 2 258.6 92.7
55 4 2 2 23.94 47.88 0.263 9.63 24 8.3 1.1
56 1 0 4 24.263 48.525 0.267 9.35 12 53.1 22.8
57 6 0 1 24.283 48.566 0.267 9.33 12 28.5 6.5
58 5 2 0 24.509 49.017 0.269 9.13 12 22.9 4.1
59 4 3 1 24.619 49.237 0.27 9.04 24 17.4 4.7
60 3 2 3 24.83 49.659 0.273 8.87 24 18.2 5.1
61 1 1 4 24.931 49.862 0.274 8.79 12 1.2 0.0
62 5 1 2 24.947 49.894 0.274 8.77 24 26.7 10.7
63 2 0 4 25.26 50.52 0.277 8.53 12 27.5 5.5
64 5 2 1 25.28 50.559 0.277 8.51 24 8.5 1.1
65 4 1 3 25.487 50.974 0.279 8.36 24 75.2 81.5
66 6 1 0 25.822 51.645 0.283 8.11 12 51.7 18.7
67 2 1 4 26.229 52.458 0.287 7.83 24 17.8 4.3
68 6 0 2 26.562 53.124 0.29 7.6 12 24.1 3.8
69 6 1 1 26.566 53.132 0.29 7.6 24 62.6 51.4
70 5 0 3 26.766 53.532 0.292 7.47 12 84.4 45.9
71 3 0 4 26.862 53.723 0.293 7.41 12 36.2 8.4
72 4 3 2 26.877 53.753 0.293 7.4 24 15.2 3.0
73 3 3 3 27.39 54.779 0.299 7.09 12 64.1 25.2
74 4 4 0 27.401 54.802 0.299 7.09 6 234.0 167.2
75 5 2 2 27.499 54.998 0.3 7.03 24 35.4 15.2
76 4 2 3 27.698 55.396 0.302 6.91 24 36.5 15.9
77 5 3 0 27.709 55.418 0.302 6.91 12 13.0 1.0
78 7 0 0 27.709 55.418 0.302 6.91 6 18.4 1.0
79 2 2 4 27.791 55.583 0.303 6.86 12 23.3 3.2
80 3 1 4 28.097 56.194 0.306 6.69 24 18.9 4.1
81 4 4 1 28.115 56.23 0.306 6.68 12 7.6 0.3
82 5 3 1 28.418 56.837 0.309 6.52 24 8.8 0.9
83 7 0 1 28.418 56.837 0.309 6.52 12 27.5 4.3
84 5 1 3 28.609 57.219 0.311 6.42 24 40.3 18.0
85 6 2 0 28.62 57.241 0.311 6.42 12 78.2 33.8
86 6 1 2 28.716 57.431 0.312 6.37 24 106.4 124.3
87 4 0 4 29.0 58.0 0.315 6.23 12 98.4 52.0
88 6 2 1 29.315 58.631 0.318 6.08 24 56.2 33.2
89 3 2 4 29.886 59.772 0.323 5.82 24 18.2 3.3
90 6 0 3 30.089 60.178 0.325 5.74 12 72.7 26.1
91 7 1 0 30.1 60.199 0.326 5.73 12 36.8 6.7
92 4 4 2 30.192 60.384 0.326 5.69 12 23.1 2.6
93 4 3 3 30.38 60.759 0.328 5.61 24 27.0 7.1
94 0 0 5 30.457 60.915 0.329 5.58 2 10.5 0.1
95 4 1 4 30.468 60.936 0.329 5.58 24 66.6 42.6
96 5 3 2 30.482 60.964 0.329 5.57 24 24.9 5.9
97 7 0 2 30.482 60.964 0.329 5.57 12 19.7 1.9
98 1 0 5 30.746 61.492 0.332 5.47 12 35.4 5.9
99 7 1 1 30.774 61.547 0.332 5.46 24 22.4 4.7
100 5 2 3 30.956 61.912 0.334 5.38 24 26.6 6.6
101 5 4 0 31.252 62.504 0.337 5.27 12 60.9 16.8
102 1 1 5 31.318 62.636 0.337 5.25 12 11.6 0.6
103 6 2 2 31.342 62.685 0.338 5.24 24 44.6 18.0
104 2 0 5 31.602 63.204 0.34 5.14 12 53.6 12.7
105 5 0 4 31.612 63.225 0.34 5.14 12 12.8 0.7
106 6 3 0 31.819 63.638 0.342 5.07 12 19.6 1.7
107 5 4 1 31.912 63.824 0.343 5.04 24 9.9 0.9
108 6 1 3 32.09 64.181 0.345 4.98 24 19.0 3.1
109 8 0 0 32.101 64.201 0.345 4.97 6 103.7 23.0
110 3 3 4 32.176 64.352 0.346 4.95 12 24.5 2.6
111 2 1 5 32.446 64.891 0.348 4.86 24 69.4 40.4
112 4 2 4 32.456 64.912 0.348 4.85 24 12.9 1.4
113 6 3 1 32.473 64.945 0.349 4.85 24 13.7 1.6
114 7 1 2 32.748 65.496 0.351 4.76 24 28.0 6.4
115 8 0 1 32.751 65.502 0.351 4.76 12 67.7 18.8
116 7 2 0 32.937 65.874 0.353 4.7 12 33.0 4.4
117 3 0 5 33.002 66.003 0.354 4.68 12 17.2 1.2
118 5 1 4 33.288 66.575 0.356 4.6 24 5.9 0.3
119 4 4 3 33.479 66.958 0.358 4.54 12 97.3 37.1
120 7 2 1 33.579 67.159 0.359 4.51 24 30.3 7.2
121 5 3 3 33.753 67.506 0.361 4.47 24 43.1 14.3
122 7 0 3 33.753 67.506 0.361 4.47 12 16.4 1.0
123 2 2 5 33.827 67.653 0.361 4.45 12 24.4 2.3
124 5 4 2 33.85 67.699 0.362 4.44 24 68.9 36.4
125 3 1 5 34.099 68.199 0.364 4.37 24 39.8 12.0
126 6 3 2 34.394 68.788 0.367 4.3 24 17.3 2.2
127 6 2 3 34.569 69.138 0.368 4.25 24 14.3 1.5
128 8 1 0 34.579 69.158 0.368 4.25 12 40.0 5.9
129 6 0 4 34.652 69.303 0.369 4.23 12 32.6 3.9
130 8 0 2 34.665 69.33 0.369 4.23 12 59.7 13.0
131 4 0 5 34.912 69.823 0.371 4.17 12 121.5 53.0
132 4 3 4 34.921 69.843 0.372 4.16 24 25.5 4.7
133 5 5 0 35.118 70.236 0.373 4.12 6 36.2 2.3
134 8 1 1 35.207 70.413 0.374 4.1 24 8.4 0.5
135 6 4 0 35.386 70.773 0.376 4.05 12 23.2 1.9
136 5 2 4 35.458 70.917 0.377 4.04 24 9.7 0.7
137 7 2 2 35.471 70.943 0.377 4.04 24 36.4 9.2
138 3 2 5 35.716 71.431 0.379 3.98 24 62.4 26.8
139 5 5 1 35.742 71.483 0.379 3.98 12 8.4 0.2
140 7 1 3 35.91 71.821 0.381 3.94 24 11.0 0.8
141 6 4 1 36.008 72.015 0.382 3.92 24 15.7 1.7
142 7 3 0 36.186 72.372 0.383 3.88 12 62.3 13.0
143 4 1 5 36.247 72.495 0.384 3.87 24 39.3 10.3
144 6 1 4 36.522 73.044 0.386 3.81 24 5.0 0.2
145 9 0 0 36.715 73.43 0.388 3.77 6 191.8 59.9
146 7 3 1 36.802 73.603 0.389 3.76 24 50.8 16.7
147 5 4 3 36.969 73.937 0.39 3.73 24 52.2 17.5
148 8 1 2 37.062 74.123 0.391 3.71 24 63.9 26.1
149 5 0 5 37.302 74.604 0.393 3.66 12 66.5 14.0
150 9 0 1 37.327 74.655 0.394 3.66 12 41.2 5.4
151 0 0 6 37.465 74.93 0.395 3.64 2 136.5 9.7
152 6 3 3 37.494 74.987 0.395 3.63 24 47.9 14.4
153 8 2 0 37.503 75.006 0.395 3.63 12 36.2 4.1
154 5 5 2 37.586 75.172 0.396 3.61 12 17.4 0.9
155 1 0 6 37.726 75.453 0.397 3.59 12 31.2 3.0
156 8 0 3 37.755 75.51 0.397 3.58 12 65.8 13.4
157 3 3 5 37.825 75.65 0.398 3.57 12 73.6 16.7
158 4 4 4 37.835 75.669 0.398 3.57 12 144.0 63.9
159 6 4 2 37.847 75.694 0.398 3.57 24 16.5 1.7
160 4 2 5 38.086 76.171 0.4 3.53 24 60.5 22.3
161 5 3 4 38.095 76.19 0.4 3.53 24 29.6 5.3
162 7 0 4 38.095 76.19 0.4 3.53 12 23.3 1.6
163 8 2 1 38.111 76.222 0.401 3.53 24 5.0 0.2
164 1 1 6 38.248 76.495 0.402 3.5 12 31.3 3.0
165 2 0 6 38.507 77.015 0.404 3.46 12 21.6 1.4
166 7 2 3 38.536 77.071 0.404 3.46 24 20.0 2.4
167 7 3 2 38.627 77.255 0.405 3.44 24 122.8 89.6
168 5 1 5 38.864 77.729 0.407 3.41 24 23.4 3.2
169 6 2 4 38.874 77.747 0.407 3.41 24 28.6 4.8
170 9 0 2 39.145 78.289 0.41 3.37 12 63.6 11.7
171 2 1 6 39.283 78.567 0.411 3.35 24 33.2 6.3
172 6 5 0 39.321 78.642 0.411 3.34 12 31.8 2.9
173 9 1 0 39.321 78.642 0.411 3.34 12 13.0 0.5
174 3 0 6 39.798 79.597 0.415 3.28 12 31.1 2.7
175 7 4 0 39.836 79.671 0.416 3.28 12 2.8 0.0
176 8 2 2 39.917 79.834 0.417 3.27 24 34.0 6.5
177 6 5 1 39.92 79.841 0.417 3.26 24 39.2 8.7
178 9 1 1 39.92 79.841 0.417 3.26 24 12.6 0.9
179 8 1 3 40.083 80.166 0.418 3.24 24 38.7 8.4
180 6 0 5 40.152 80.304 0.419 3.24 12 25.1 1.8
181 7 1 4 40.161 80.323 0.419 3.23 24 35.4 7.0
182 4 3 5 40.408 80.817 0.421 3.2 24 20.1 2.2
183 7 4 1 40.433 80.866 0.421 3.2 24 10.2 0.6
184 2 2 6 40.568 81.135 0.422 3.19 12 40.5 4.5
185 5 5 3 40.596 81.191 0.422 3.18 12 0.7 0.0
186 3 1 6 40.823 81.647 0.424 3.16 24 47.1 12.1
187 6 4 3 40.851 81.702 0.425 3.15 24 34.5 6.5
188 8 3 0 40.86 81.721 0.425 3.15 12 56.2 8.6
189 5 2 5 40.92 81.84 0.425 3.15 24 7.2 0.3
190 5 4 4 41.184 82.369 0.427 3.12 24 36.2 7.0
191 8 3 1 41.455 82.909 0.43 3.09 24 26.7 3.8
192 4 0 6 41.588 83.177 0.431 3.08 12 63.1 10.5
193 7 3 3 41.616 83.232 0.431 3.07 24 33.6 6.0
194 10 0 0 41.625 83.251 0.431 3.07 6 34.0 1.5
195 6 3 4 41.694 83.388 0.432 3.07 24 14.8 1.2
196 6 5 2 41.706 83.412 0.432 3.07 24 47.6 12.0
197 9 1 2 41.706 83.412 0.432 3.07 24 8.2 0.4
198 6 1 5 41.939 83.878 0.434 3.04 24 70.7 26.3
199 8 0 4 41.948 83.897 0.434 3.04 12 82.8 18.0
200 9 0 3 42.125 84.25 0.435 3.03 12 80.5 16.9
201 7 4 2 42.215 84.429 0.436 3.02 24 46.3 11.2
202 10 0 1 42.218 84.436 0.436 3.02 12 22.5 1.3
203 3 2 6 42.351 84.702 0.437 3.01 24 11.5 0.7
204 9 2 0 42.388 84.776 0.438 3.0 12 28.1 2.0
205 7 2 4 42.71 85.42 0.44 2.98 24 22.3 2.6
206 4 1 6 42.859 85.717 0.442 2.97 24 13.5 0.9
207 8 2 3 42.886 85.772 0.442 2.96 24 23.4 2.8
208 9 2 1 42.979 85.958 0.443 2.96 24 40.5 8.4
209 4 4 5 43.208 86.415 0.444 2.94 12 65.0 10.7
210 8 3 2 43.229 86.458 0.445 2.94 24 45.8 10.6
211 5 3 5 43.461 86.922 0.447 2.92 24 29.6 4.4
212 7 0 5 43.461 86.922 0.447 2.92 12 29.9 2.3
213 6 6 0 43.655 87.311 0.448 2.91 6 10.8 0.1
214 5 0 6 43.872 87.743 0.45 2.89 12 21.8 1.2
215 7 5 0 43.908 87.817 0.45 2.89 12 10.0 0.3
216 10 0 2 43.989 87.977 0.451 2.89 12 4.7 0.1
217 6 2 5 44.22 88.44 0.453 2.87 24 61.8 18.9
218 8 1 4 44.229 88.458 0.453 2.87 24 31.8 5.0
219 6 6 1 44.245 88.489 0.453 2.87 12 26.3 1.7
220 3 3 6 44.377 88.755 0.454 2.86 12 26.1 1.7
221 10 1 0 44.414 88.828 0.454 2.86 12 6.1 0.1
222 7 5 1 44.497 88.995 0.455 2.85 24 3.8 0.1
223 4 2 6 44.63 89.26 0.456 2.85 24 5.4 0.1
224 6 5 3 44.658 89.316 0.456 2.85 24 14.4 1.0
225 9 1 3 44.658 89.316 0.456 2.85 24 36.3 6.5
226 8 4 0 44.667 89.334 0.456 2.85 12 59.2 8.6
227 5 5 4 44.735 89.47 0.457 2.84 12 21.9 1.2
228 9 2 2 44.747 89.494 0.457 2.84 24 46.4 10.6
229 6 4 4 44.988 89.976 0.459 2.83 24 27.6 3.7
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 3.809 7.617 11.59608 516.9 91.4 92.9 5.6
2 0 0 1 5.819 11.637 7.598 74.5 13.2 13.4 5.6
3 1 1 0 6.607 13.213 6.695 57.0 10.1 10.2 5.6
4 1 0 1 6.962 13.923 6.35529 88.0 15.6 15.8 5.6
5 2 0 0 7.634 15.269 5.79804 254.0 44.9 45.4 5.6
6 1 1 1 8.821 17.642 5.02315 6.9 1.2 1.2 5.6
7 2 0 1 9.62 19.24 4.60929 214.7 38.0 38.3 5.6
8 2 1 0 10.122 20.244 4.38291 298.7 52.8 53.3 5.6
9 3 0 0 11.495 22.989 3.86536 185.9 32.9 33.1 5.6
10 2 1 1 11.706 23.412 3.79653 523.0 92.5 93.1 5.6
11 1 0 2 12.319 24.639 3.6102 371.0 65.6 66.0 5.6
12 3 0 1 12.92 25.839 3.44516 49.8 8.8 8.8 5.6
13 2 2 0 13.303 26.607 3.3475 81.4 14.4 14.5 5.6
14 1 1 2 13.481 26.962 3.30412 32.4 5.7 5.7 5.6
15 3 1 0 13.857 27.714 3.21617 24.2 4.3 4.3 5.6
16 2 0 2 14.029 28.057 3.17764 76.8 13.6 13.6 5.6
17 2 2 1 14.563 29.127 3.06337 21.0 3.7 3.7 5.6
18 3 1 1 15.075 30.149 2.96176 53.5 9.5 9.5 5.6
19 4 0 0 15.409 30.818 2.89902 343.9 60.8 60.8 5.6
20 2 1 2 15.565 31.129 2.87071 565.3 100.0 100.0 5.6
21 4 0 1 16.522 33.044 2.70856 152.0 26.9 26.8 5.6
22 3 2 0 16.831 33.661 2.66032 8.3 1.5 1.5 5.7
23 4 1 0 17.722 35.444 2.53047 159.8 28.3 28.2 5.7
24 3 2 1 17.865 35.73 2.51086 75.3 13.3 13.3 5.7
25 3 1 2 18.289 36.577 2.45466 29.2 5.2 5.1 5.7
26 2 0 3 19.383 38.767 2.32091 50.3 8.9 8.8 5.7
27 3 3 0 20.192 40.383 2.23167 133.2 23.6 23.4 5.7
28 5 0 1 20.32 40.639 2.21818 19.4 3.4 3.4 5.7
29 4 2 0 20.579 41.157 2.19145 26.9 4.8 4.7 5.7
30 3 2 2 20.7 41.4 2.17915 9.9 1.8 1.7 5.7
31 3 3 1 21.084 42.168 2.14122 28.6 5.1 5.0 5.7
32 3 0 3 21.322 42.644 2.11843 41.0 7.2 7.2 5.7
33 4 2 1 21.458 42.916 2.10562 67.7 12.0 11.8 5.7
34 5 1 1 22.55 45.1 2.00862 27.6 4.9 4.8 5.7
35 3 1 3 22.775 45.551 1.98978 30.3 5.4 5.3 5.7
36 5 0 2 22.9 45.801 1.9795 46.8 8.3 8.2 5.7
37 4 0 3 23.819 47.639 1.90732 29.4 5.2 5.1 5.7
38 0 0 4 23.924 47.847 1.8995 93.9 16.6 16.3 5.7
39 1 0 4 24.263 48.525 1.87452 29.3 5.2 5.1 5.7
40 5 1 2 24.947 49.894 1.82628 10.7 1.9 1.9 5.7
41 2 0 4 25.26 50.52 1.8051 6.6 1.2 1.1 5.8
42 4 1 3 25.487 50.974 1.79009 81.5 14.4 14.1 5.8
43 6 1 0 25.822 51.645 1.76839 18.7 3.3 3.2 5.8
44 6 1 1 26.566 53.132 1.72235 55.2 9.8 9.5 5.8
45 5 0 3 26.766 53.532 1.71043 45.9 8.1 7.9 5.8
46 3 0 4 26.862 53.723 1.70478 11.3 2.0 2.0 5.8
47 4 4 0 27.401 54.802 1.67375 192.4 34.0 33.2 5.8
48 5 2 2 27.499 54.998 1.66825 15.2 2.7 2.6 5.8
49 4 2 3 27.698 55.396 1.6572 17.9 3.2 3.1 5.8
50 6 2 0 28.62 57.241 1.60809 51.8 9.2 8.9 5.8
51 6 1 2 28.716 57.431 1.60321 124.3 22.0 21.4 5.8
52 4 0 4 29.0 58.0 1.58882 52.0 9.2 8.9 5.8
53 6 2 1 29.315 58.631 1.57324 33.2 5.9 5.7 5.8
54 6 0 3 30.089 60.178 1.53643 32.8 5.8 5.6 5.8
55 4 3 3 30.38 60.759 1.52312 7.1 1.2 1.2 5.8
56 4 1 4 30.468 60.936 1.51913 50.5 8.9 8.6 5.8
57 1 0 5 30.746 61.492 1.50672 10.6 1.9 1.8 5.8
58 5 2 3 30.956 61.912 1.4975 6.6 1.2 1.1 5.8
59 5 4 0 31.252 62.504 1.48473 16.8 3.0 2.9 5.8
60 6 2 2 31.342 62.685 1.48088 18.0 3.2 3.1 5.8
61 2 0 5 31.602 63.204 1.46995 13.5 2.4 2.3 5.9
62 8 0 0 32.101 64.201 1.44951 26.1 4.6 4.4 5.9
63 2 1 5 32.446 64.891 1.43575 43.3 7.7 7.4 5.9
64 8 0 1 32.751 65.502 1.42383 25.3 4.5 4.3 5.9
65 4 4 3 33.479 66.958 1.39637 37.1 6.6 6.3 5.9
66 7 2 1 33.579 67.159 1.39268 7.2 1.3 1.2 5.9
67 5 3 3 33.753 67.506 1.38636 15.3 2.7 2.6 5.9
68 5 4 2 33.85 67.699 1.38287 38.6 6.8 6.5 5.9
69 3 1 5 34.099 68.199 1.37396 12.0 2.1 2.0 5.9
70 8 1 0 34.579 69.158 1.35722 7.4 1.3 1.2 5.9
71 8 0 2 34.665 69.33 1.35428 16.9 3.0 2.8 5.9
72 4 0 5 34.912 69.823 1.34591 57.7 10.2 9.7 5.9
73 7 2 2 35.471 70.943 1.32739 9.2 1.6 1.6 5.9
74 3 2 5 35.716 71.431 1.31951 27.0 4.8 4.5 5.9
75 7 3 0 36.186 72.372 1.30466 13.0 2.3 2.2 5.9
76 4 1 5 36.247 72.495 1.30275 10.3 1.8 1.7 5.9
77 9 0 0 36.715 73.43 1.28845 59.9 10.6 10.0 6.0
78 7 3 1 36.802 73.603 1.28584 16.7 3.0 2.8 6.0
79 5 4 3 36.969 73.937 1.28086 17.5 3.1 2.9 6.0
80 8 1 2 37.062 74.123 1.2781 26.1 4.6 4.4 6.0
81 5 0 5 37.302 74.604 1.27106 19.3 3.4 3.2 6.0
82 6 3 3 37.494 74.987 1.26551 28.2 5.0 4.7 6.0
83 8 0 3 37.755 75.51 1.25804 16.4 2.9 2.7 6.0
84 4 4 4 37.835 75.669 1.25579 82.3 14.5 13.7 6.0
85 4 2 5 38.086 76.171 1.24875 29.4 5.2 4.9 6.0
86 7 3 2 38.627 77.255 1.23392 89.6 15.9 14.9 6.0
87 6 2 4 38.874 77.747 1.22733 8.0 1.4 1.3 6.0
88 9 0 2 39.145 78.289 1.22019 11.7 2.1 1.9 6.0
89 2 1 6 39.283 78.567 1.21657 6.3 1.1 1.1 6.0
90 6 5 1 39.92 79.841 1.20033 16.1 2.8 2.7 6.0
91 8 1 3 40.083 80.166 1.19628 8.4 1.5 1.4 6.0
92 7 1 4 40.161 80.323 1.19434 8.8 1.5 1.4 6.0
93 3 1 6 40.823 81.647 1.17829 18.6 3.3 3.1 6.1
94 8 3 0 40.86 81.721 1.1774 8.6 1.5 1.4 6.1
95 5 4 4 41.184 82.369 1.16978 7.0 1.2 1.2 6.1
96 4 0 6 41.588 83.177 1.16045 16.5 2.9 2.7 6.1
97 6 5 2 41.706 83.412 1.15777 13.5 2.4 2.2 6.1
98 6 1 5 41.939 83.878 1.15253 44.2 7.8 7.2 6.1
99 9 0 3 42.125 84.25 1.14839 16.9 3.0 2.8 6.1
100 7 4 2 42.215 84.429 1.1464 12.5 2.2 2.0 6.1
101 9 2 1 42.979 85.958 1.12989 8.4 1.5 1.4 6.1
102 4 4 5 43.208 86.415 1.12508 21.3 3.8 3.5 6.1
103 5 3 5 43.461 86.922 1.11982 6.7 1.2 1.1 6.1
104 6 2 5 44.22 88.44 1.10448 25.6 4.5 4.1 6.2
105 8 4 0 44.667 89.334 1.09573 16.1 2.8 2.6 6.2
106 9 2 2 44.747 89.494 1.09418 11.7 2.1 1.9 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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