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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CORDYLITE_CE
1, f-parisite
(Na,Ca)Ba(Ce,La,Nd)(2)[CO(3)](4)F
Hexagonal P 6(3)/mmc Z = 2
R =0.081 NR =682
7 .9 .1998
Ref.Str.:
Giester G., Ni Yu., Jarosch D., Hughes J., Ronsbo J.,
Yang Zh., Zemann J. (1998)
* Amer. Mineral., 83, 178-184
Reserv:
from Greenland, N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.0905 alpha = 90.0
b = 5.0905 beta = 90.0
c = 23.102 gamma = 120.0
Unit cell volume (cub. angs.) = 518.44
Molar volume ( cub.cm/mol.) = 156.14
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.01 Ba = 1.00
2 0.3333 0.6667 0.3535 0.01 Ce = 0.43, La = 0.32, Nd = 0.13
3 0.3333 0.6667 0.75 0.01 Na = 0.95, Ca = 0.05
4 0.3333 0.6667 0.25 0.03 F = 1.00
5 0.0 0.0 0.6775 0.01 C = 1.00
6 0.1448 0.2898 0.6764 0.01 O = 1.00
7 0.6667 0.3333 0.4333 0.01 C = 1.00
8 0.5205 0.041 0.4348 0.02 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.3333 0.6667 0.3535
3 3 0.3333 0.6667 0.75
4 4 0.3333 0.6667 0.25
5 5 0.0 0.0 0.6775
6 6 0.1448 0.2898 0.6764
7 7 0.6667 0.3333 0.4333
8 8 0.5205 0.041 0.4348
9 6 0.7102 0.855 0.6764
10 6 0.145 0.8552 0.6764
11 8 0.959 0.4795 0.4348
12 8 0.5205 0.4795 0.4348
13 1 0.0 0.0 0.5
14 2 0.6667 0.3333 0.8535
15 3 0.6667 0.3333 0.25
16 4 0.6667 0.3333 0.75
17 5 0.0 0.0 0.1775
18 6 0.8552 0.7102 0.1764
19 7 0.3333 0.6667 0.9333
20 8 0.4795 0.959 0.9348
21 6 0.2898 0.145 0.1764
22 6 0.855 0.1448 0.1764
23 8 0.041 0.5205 0.9348
24 8 0.4795 0.5205 0.9348
25 2 0.3333 0.6667 0.1465
26 5 0.0 0.0 0.8225
27 6 0.1448 0.2898 0.8236
28 7 0.6667 0.3333 0.0667
29 8 0.5205 0.041 0.0652
30 6 0.7102 0.855 0.8236
31 6 0.145 0.8552 0.8236
32 8 0.959 0.4795 0.0652
33 8 0.5205 0.4795 0.0652
34 2 0.6667 0.3333 0.6465
35 5 0.0 0.0 0.3225
36 6 0.8552 0.7102 0.3236
37 7 0.3333 0.6667 0.5667
38 8 0.4795 0.959 0.5652
39 6 0.2898 0.145 0.3236
40 6 0.855 0.1448 0.3236
41 8 0.041 0.5205 0.5652
42 8 0.4795 0.5205 0.5652
X-ray density (g/cm cub.) = 4.27
MU (1/cm) = 887.308 Mass attenuation coefficient (cm**2/g) = 207.699
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ba 3.288 12
2.9631 8
2.9631 8
2.9631 8
2.963 8
2.963 8
2.9631 8
2.9631 8
2.9631 8
2.963 8
2.9631 8
2.9631 8
2.963 8
2 Ce ,La ,Nd 2.88 10
2.3911 4
2.5001 8
2.5001 8
2.5004 8
2.645 6
2.6435 6
2.6446 6
2.644 6
2.6438 6
2.6448 6
3 Na ,Ca 2.88 6
2.3774 6
2.3774 6
2.377 6
2.3774 6
2.3774 6
2.377 6
4 F 3.228 12
3.0676 6
3.0663 6
3.0672 6
3.0667 6
3.0665 6
3.0674 6
3.0676 6
3.0663 6
3.0672 6
3.0667 6
3.0665 6
3.0674 6
5 C 1.872 3
1.2778 6
1.2778 6
1.2779 6
6 O 3.264 8
2.8776 6
2.2129 6
2.8776 6
2.2129 6
3.0676 4
3.0663 4
2.9797 8
2.98 8
7 C 1.872 3
1.2891 8
1.2891 8
1.2895 8
8 O 3.264 7
2.2322 8
2.8583 8
2.2322 8
2.8583 8
3.0341 8
2.9801 6
2.9796 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 0 0 2 3.824 7.647 0.043 446.76 2 24.2 195.4
2 0 0 4 7.664 15.329 0.087 109.49 2 55.1 247.7
3 1 0 0 10.063 20.125 0.113 62.6 6 0.6 0.1
4 1 0 1 10.246 20.492 0.115 60.3 12 89.5 2156.8
5 1 0 2 10.779 21.558 0.121 54.28 12 84.1 1714.3
6 0 0 6 11.54 23.08 0.13 47.08 2 199.8 1398.7
7 1 0 3 11.615 23.23 0.131 46.45 12 32.9 225.0
8 1 0 4 12.698 25.396 0.143 38.53 12 140.3 3384.9
9 1 0 5 13.975 27.95 0.157 31.46 12 159.4 3568.2
10 1 0 6 15.404 30.807 0.172 25.55 12 110.9 1403.9
11 0 0 8 15.47 30.941 0.173 25.31 2 34.4 22.3
12 1 0 7 16.951 33.902 0.189 20.77 12 5.1 2.4
13 1 1 0 17.616 35.232 0.196 19.1 6 265.0 2994.3
14 1 1 2 18.053 36.106 0.201 18.1 12 13.1 13.9
15 1 0 8 18.595 37.19 0.207 16.96 12 32.8 81.4
16 1 1 4 19.312 38.625 0.215 15.6 12 13.9 13.5
17 0 0 10 19.477 38.954 0.216 15.31 2 129.7 191.7
18 1 0 9 20.319 40.638 0.225 13.94 12 133.0 1101.2
19 2 0 0 20.454 40.908 0.227 13.73 6 30.2 28.0
20 2 0 1 20.551 41.102 0.228 13.59 12 139.5 1179.9
21 2 0 2 20.84 41.68 0.231 13.17 12 161.6 1535.2
22 1 1 6 21.271 42.542 0.235 12.58 12 159.1 1420.8
23 2 0 3 21.314 42.629 0.236 12.52 12 31.4 55.0
24 2 0 4 21.965 43.93 0.243 11.7 12 130.9 896.0
25 1 0 10 22.113 44.226 0.244 11.53 12 184.3 1748.7
26 2 0 5 22.779 45.559 0.251 10.78 12 168.2 1361.2
27 0 0 12 23.585 47.17 0.26 9.97 2 178.4 236.1
28 2 0 6 23.745 47.49 0.261 9.81 12 8.3 3.0
29 1 1 8 23.791 47.583 0.262 9.77 12 180.7 1423.8
30 1 0 11 23.97 47.94 0.264 9.61 12 51.9 115.6
31 2 0 7 24.849 49.698 0.273 8.85 12 64.4 163.7
32 1 0 12 25.887 51.774 0.283 8.06 12 74.9 201.8
33 2 0 8 26.08 52.159 0.285 7.93 12 0.8 0.0
34 1 1 10 26.762 53.524 0.292 7.48 12 78.1 203.7
35 2 0 9 27.427 54.854 0.299 7.07 12 85.9 233.1
36 2 1 0 27.534 55.069 0.3 7.01 12 21.8 14.8
37 2 1 1 27.612 55.224 0.301 6.96 24 71.9 321.6
38 0 0 14 27.827 55.653 0.303 6.84 2 169.0 145.3
39 2 1 2 27.844 55.688 0.303 6.83 24 88.8 481.5
40 1 0 13 27.862 55.724 0.303 6.82 12 65.2 129.5
41 2 1 3 28.228 56.456 0.307 6.62 24 56.7 190.0
42 2 1 4 28.76 57.519 0.312 6.35 24 118.6 797.3
43 2 0 10 28.882 57.763 0.314 6.29 12 125.6 442.8
44 2 1 5 29.434 58.868 0.319 6.03 24 95.8 493.6
45 1 0 14 29.896 59.792 0.324 5.82 12 19.1 9.5
46 1 1 12 30.111 60.222 0.326 5.73 12 98.9 250.1
47 2 1 6 30.246 60.492 0.327 5.67 24 54.0 147.4
48 2 0 11 30.437 60.874 0.329 5.59 12 73.0 133.0
49 2 1 7 31.189 62.378 0.336 5.3 24 4.3 0.9
50 3 0 0 31.613 63.226 0.34 5.14 6 203.7 476.1
51 3 0 1 31.684 63.368 0.341 5.12 12 28.4 18.4
52 3 0 2 31.898 63.795 0.343 5.04 12 13.8 4.3
53 1 0 15 31.991 63.981 0.344 5.01 12 114.5 293.1
54 2 0 12 32.089 64.177 0.345 4.98 12 54.0 64.9
55 0 0 16 32.241 64.482 0.346 4.93 2 95.3 33.3
56 3 0 3 32.252 64.503 0.346 4.92 12 15.6 5.3
57 2 1 8 32.257 64.514 0.346 4.92 24 44.3 86.1
58 3 0 4 32.744 65.487 0.351 4.76 12 12.8 3.5
59 3 0 5 33.37 66.741 0.357 4.57 12 3.5 0.2
60 2 1 9 33.445 66.89 0.358 4.55 24 100.1 407.6
61 1 1 14 33.801 67.603 0.361 4.45 12 164.2 535.7
62 2 0 13 33.833 67.666 0.361 4.44 12 26.0 13.4
63 3 0 6 34.129 68.258 0.364 4.36 12 133.9 349.1
64 1 0 16 34.15 68.301 0.364 4.36 12 84.9 140.4
65 2 1 10 34.749 69.498 0.37 4.21 24 147.2 813.2
66 3 0 7 35.015 70.03 0.372 4.14 12 25.3 11.9
67 2 0 14 35.669 71.339 0.379 3.99 12 57.0 57.9
68 3 0 8 36.025 72.051 0.382 3.91 12 154.9 419.3
69 2 1 11 36.164 72.329 0.383 3.88 24 61.8 132.7
70 1 0 17 36.38 72.761 0.385 3.84 12 6.7 0.8
71 0 0 18 36.882 73.764 0.39 3.74 2 9.1 0.2
72 3 0 9 37.157 74.313 0.392 3.69 12 19.3 6.1
73 2 2 0 37.248 74.496 0.393 3.67 6 278.3 635.4
74 2 2 2 37.512 75.025 0.395 3.63 12 18.2 5.3
75 2 0 15 37.599 75.197 0.396 3.61 12 75.5 91.9
76 2 1 12 37.69 75.38 0.397 3.6 24 50.8 82.7
77 1 1 16 37.832 75.663 0.398 3.57 12 16.6 4.4
78 2 2 4 38.301 76.601 0.402 3.5 12 27.9 12.2
79 3 0 10 38.407 76.813 0.403 3.48 12 63.2 62.0
80 1 0 18 38.688 77.377 0.406 3.44 12 112.9 195.4
81 3 1 0 39.049 78.098 0.409 3.38 12 2.9 0.1
82 3 1 1 39.114 78.228 0.41 3.37 24 69.7 146.4
83 3 1 2 39.309 78.618 0.411 3.35 24 73.8 162.5
84 2 1 13 39.324 78.648 0.411 3.34 24 78.6 184.6
85 2 2 6 39.604 79.207 0.414 3.31 12 132.7 259.9
86 2 0 16 39.624 79.248 0.414 3.3 12 111.7 183.9
87 3 1 3 39.634 79.267 0.414 3.3 24 29.1 25.0
88 3 0 11 39.773 79.547 0.415 3.28 12 23.2 7.9
89 3 1 4 40.087 80.173 0.418 3.24 24 100.1 290.3
90 3 1 5 40.668 81.335 0.423 3.17 24 109.7 341.0
91 2 1 14 41.069 82.138 0.426 3.13 24 3.6 0.4
92 1 0 19 41.084 82.168 0.427 3.13 12 109.5 167.6
93 3 0 12 41.257 82.513 0.428 3.11 12 81.6 92.5
94 3 1 6 41.375 82.75 0.429 3.1 24 51.2 72.4
95 2 2 8 41.41 82.819 0.429 3.1 12 69.7 67.1
96 2 0 17 41.75 83.501 0.432 3.06 12 2.7 0.1
97 0 0 20 41.825 83.649 0.433 3.05 2 126.0 36.1
98 3 1 7 42.208 84.417 0.436 3.02 24 14.8 5.9
99 1 1 18 42.233 84.467 0.436 3.02 12 31.5 13.3
100 3 0 13 42.858 85.715 0.442 2.97 12 3.1 0.1
101 2 1 15 42.927 85.853 0.442 2.96 24 103.2 281.6
102 3 1 8 43.167 86.334 0.444 2.94 24 23.7 14.8
103 1 0 20 43.58 87.159 0.447 2.91 12 8.5 0.9
104 2 2 10 43.712 87.423 0.449 2.9 12 77.7 78.2
105 2 0 18 43.987 87.973 0.451 2.89 12 113.5 166.0
106 3 1 9 44.251 88.502 0.453 2.87 24 88.9 202.3
107 4 0 0 44.339 88.678 0.454 2.86 6 12.9 1.1
108 4 0 1 44.403 88.806 0.454 2.86 12 86.6 95.7
109 3 0 14 44.579 89.159 0.456 2.85 12 147.6 277.4
110 4 0 2 44.594 89.188 0.456 2.85 12 100.6 128.7
111 2 1 16 44.903 89.806 0.458 2.83 24 71.4 129.1
112 4 0 3 44.912 89.825 0.458 2.83 12 29.7 11.2
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 0 0 2 3.824 7.647 11.551 195.4 5.5 5.6 5.6
2 0 0 4 7.664 15.329 5.7755 247.7 6.9 7.0 5.6
3 1 0 1 10.246 20.492 4.33036 2156.8 60.4 60.8 5.6
4 1 0 2 10.779 21.558 4.11873 1714.3 48.0 48.3 5.6
5 0 0 6 11.54 23.08 3.85033 1398.7 39.2 39.3 5.6
6 1 0 3 11.615 23.23 3.82591 225.0 6.3 6.3 5.6
7 1 0 4 12.698 25.396 3.50429 3384.9 94.9 95.1 5.6
8 1 0 5 13.975 27.95 3.18956 3568.2 100.0 100.0 5.6
9 1 0 6 15.404 30.807 2.89999 1403.9 39.3 39.3 5.6
10 1 1 0 17.616 35.232 2.54525 2994.3 83.9 83.4 5.7
11 1 0 8 18.595 37.19 2.41564 81.4 2.3 2.3 5.7
12 0 0 10 19.477 38.954 2.3102 191.7 5.4 5.3 5.7
13 1 0 9 20.319 40.638 2.21826 1101.2 30.9 30.5 5.7
14 2 0 1 20.551 41.102 2.19429 1179.9 33.1 32.7 5.7
15 2 0 2 20.84 41.68 2.16518 1535.2 43.0 42.5 5.7
16 1 1 6 21.271 42.542 2.12327 1420.8 39.8 39.3 5.7
17 2 0 3 21.314 42.629 2.11914 55.0 1.5 1.5 5.7
18 2 0 4 21.965 43.93 2.05936 896.0 25.1 24.7 5.7
19 1 0 10 22.113 44.226 2.04626 1748.7 49.0 48.3 5.7
20 2 0 5 22.779 45.559 1.98945 1361.2 38.1 37.5 5.7
21 0 0 12 23.585 47.17 1.92517 236.1 6.6 6.5 5.7
22 1 1 8 23.791 47.583 1.90943 1423.8 39.9 39.2 5.7
23 1 0 11 23.97 47.94 1.89602 115.6 3.2 3.2 5.7
24 2 0 7 24.849 49.698 1.83301 163.7 4.6 4.5 5.7
25 1 0 12 25.887 51.774 1.76428 201.8 5.7 5.5 5.8
26 1 1 10 26.762 53.524 1.71063 203.7 5.7 5.6 5.8
27 2 0 9 27.427 54.854 1.67228 233.1 6.5 6.4 5.8
28 2 1 1 27.612 55.224 1.66194 321.6 9.0 8.8 5.8
29 2 1 2 27.844 55.688 1.64919 756.3 21.2 20.6 5.8
30 2 1 3 28.228 56.456 1.62857 190.0 5.3 5.2 5.8
31 2 1 4 28.76 57.519 1.60096 797.3 22.3 21.6 5.8
32 2 0 10 28.882 57.763 1.59478 442.8 12.4 12.0 5.8
33 2 1 5 29.434 58.868 1.56745 493.6 13.8 13.4 5.8
34 1 1 12 30.111 60.222 1.53542 250.1 7.0 6.8 5.8
35 2 1 6 30.246 60.492 1.52921 147.4 4.1 4.0 5.8
36 2 0 11 30.437 60.874 1.52051 133.0 3.7 3.6 5.8
37 3 0 0 31.613 63.226 1.4695 476.1 13.3 12.8 5.9
38 1 0 15 31.991 63.981 1.45396 293.1 8.2 7.9 5.9
39 2 0 12 32.089 64.177 1.44999 64.9 1.8 1.7 5.9
40 2 1 8 32.257 64.514 1.44323 124.8 3.5 3.4 5.9
41 2 1 9 33.445 66.89 1.39761 407.6 11.4 10.9 5.9
42 1 1 14 33.801 67.603 1.38461 535.7 15.0 14.3 5.9
43 3 0 6 34.129 68.258 1.37291 489.5 13.7 13.1 5.9
44 2 1 10 34.749 69.498 1.35142 813.2 22.8 21.7 5.9
45 2 0 14 35.669 71.339 1.32099 57.9 1.6 1.5 5.9
46 3 0 8 36.025 72.051 1.30968 419.3 11.8 11.1 5.9
47 2 1 11 36.164 72.329 1.30533 132.7 3.7 3.5 5.9
48 2 2 0 37.248 74.496 1.27262 635.4 17.8 16.8 6.0
49 2 0 15 37.599 75.197 1.26249 91.9 2.6 2.4 6.0
50 2 1 12 37.69 75.38 1.25989 82.7 2.3 2.2 6.0
51 3 0 10 38.407 76.813 1.23991 62.0 1.7 1.6 6.0
52 1 0 18 38.688 77.377 1.23228 195.4 5.5 5.1 6.0
53 3 1 1 39.114 78.228 1.22099 146.4 4.1 3.8 6.0
54 2 1 13 39.324 78.648 1.21551 347.1 9.7 9.1 6.0
55 2 2 6 39.604 79.207 1.20833 468.8 13.1 12.3 6.0
56 3 1 4 40.087 80.173 1.19619 290.3 8.1 7.6 6.0
57 3 1 5 40.668 81.335 1.18201 341.0 9.6 8.9 6.1
58 1 0 19 41.084 82.168 1.17213 167.6 4.7 4.4 6.1
59 3 0 12 41.257 82.513 1.1681 92.5 2.6 2.4 6.1
60 3 1 6 41.375 82.75 1.16535 72.4 2.0 1.9 6.1
61 2 2 8 41.41 82.819 1.16455 67.1 1.9 1.7 6.1
62 0 0 20 41.825 83.649 1.1551 36.1 1.0 0.9 6.1
63 2 1 15 42.927 85.853 1.131 281.6 7.9 7.2 6.1
64 2 2 10 43.712 87.423 1.11468 78.2 2.2 2.0 6.2
65 2 0 18 43.987 87.973 1.10913 166.0 4.7 4.2 6.2
66 3 1 9 44.251 88.502 1.10386 202.3 5.7 5.2 6.2
67 4 0 1 44.403 88.806 1.10087 95.7 2.7 2.4 6.2
68 3 0 14 44.579 89.159 1.09742 406.1 11.4 10.3 6.2
69 2 1 16 44.903 89.806 1.09119 140.3 3.9 3.6 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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