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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FLUORNATROCOULSELLITE
1
[Na(1.5)Ca(0.5)][Mg(1.5)Al(0.5)]F(6)F
Rhombohedral * R3(-)m Z = 2
*R3(-)m
16 .4 .19
Ref.Str.:
Mumme W.G., Grey I.E., Birch W.D., Pring A., Bougerol C., Wilson N.C.
(2010) * Amer. Mineral., 95, 736-740
L: $Ca1 Na3 Al1 Mg3 F14$
R: Locality - Cleveland tin mine, Luina, western Tasmania
IMA 2009-070. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.1756 alpha = 59.87
b = 7.1756 beta = 59.87
c = 7.1756 gamma = 59.87
Unit cell volume (cub. angs.) = 260.46
Molar volume ( cub.cm/mol.) = 78.44
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 0.0 Ca = 1.00
2 0.5 0.0 0.0 0.0 Na = 1.00
3 0.5 0.5 0.5 0.0 Al = 1.00
4 0.5 0.5 0.0 0.0 Mg = 1.00
5 0.171 0.171 0.5778 0.0 F = 1.00
6 0.4371 0.4371 0.8007 0.0 F = 1.00
7 0.1246 0.1246 0.1246 0.0 F = 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 0.5 0.0 0.0
3 3 0.5 0.5 0.5
4 4 0.5 0.5 0.0
5 5 0.171 0.171 0.5778
6 6 0.4371 0.4371 0.8007
7 7 0.1246 0.1246 0.1246
8 5 0.829 0.829 0.4222
9 6 0.5629 0.5629 0.1993
10 7 0.8754 0.8754 0.8754
11 2 0.0 0.0 0.5
12 2 0.0 0.5 0.0
13 4 0.5 0.0 0.5
14 4 0.0 0.5 0.5
15 5 0.171 0.5778 0.171
16 5 0.5778 0.171 0.171
17 6 0.4371 0.8007 0.4371
18 6 0.8007 0.4371 0.4371
19 5 0.829 0.4222 0.829
20 5 0.4222 0.829 0.829
21 6 0.5629 0.1993 0.5629
22 6 0.1993 0.5629 0.5629
X-ray density (g/cm cub.) = 3.03
MU (1/cm) = 108.707 Mass attenuation coefficient (cm**2/g) = 35.915
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.844 8
2.4973 5
2.1922 7
2.4973 5
2.1922 7
2.4973 5
2.4973 5
2.4973 5
2.4973 5
2 Na 2.772 8
2.6095 6
2.1958 7
2.6095 6
2.1958 7
2.492 5
2.6095 6
2.492 5
2.6095 6
3 Al 2.28 6
1.8199 6
1.8199 6
1.8199 6
1.8199 6
1.8199 6
1.8199 6
4 Mg 2.484 6
1.9883 6
1.9883 6
1.9613 5
1.9613 5
1.9613 5
1.9613 5
5 F 3.192 9
2.9967 7
2.9132 5
2.9132 5
2.7184 6
2.7184 6
2.6268 5
2.6268 5
2.8654 6
2.8654 6
6 F 3.192 9
3.1688 7
2.7184 5
2.7184 5
2.6038 6
2.6038 6
2.8654 5
2.8654 5
2.5433 6
2.5433 6
7 F 3.192 6
3.1688 6
2.9967 5
3.1688 6
3.1688 6
2.9967 5
2.9967 5
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 1 1 7.547 15.094 0.085 112.99 2 18.5 114.5
2 1 0 0 7.567 15.135 0.085 112.37 6 7.3 53.5
3 1 1 0 8.741 17.482 0.099 83.67 6 13.7 138.4
4 2 1 1 12.398 24.795 0.139 40.52 6 11.2 44.9
5 1 -1 0 12.423 24.846 0.14 40.35 6 8.1 23.6
6 1 2 2 14.577 29.154 0.163 28.75 6 9.8 24.4
7 2 1 0 14.599 29.198 0.164 28.66 12 11.7 69.7
8 1 -1 1 14.61 29.22 0.164 28.62 6 15.3 59.3
9 2 2 2 15.229 30.459 0.171 26.18 2 77.5 463.0
10 2 0 0 15.271 30.542 0.171 26.03 6 81.0 1510.9
11 2 2 0 17.694 35.388 0.197 18.92 6 2.9 1.4
12 3 2 2 19.31 38.619 0.215 15.61 6 42.1 244.8
13 3 1 1 19.335 38.671 0.215 15.56 6 20.2 56.3
14 2 -1 0 19.361 38.722 0.215 15.51 12 40.6 452.2
15 3 2 1 19.848 39.697 0.22 14.68 12 4.0 4.1
16 2 -1 1 19.882 39.763 0.221 14.63 12 3.2 2.6
17 2 3 3 21.815 43.63 0.241 11.89 6 16.0 27.0
18 3 1 0 21.861 43.723 0.242 11.83 12 24.9 129.6
19 -2 1 1 21.877 43.753 0.242 11.81 6 14.9 23.1
20 3 3 3 23.205 46.41 0.256 10.34 2 51.2 79.8
21 1 3 3 23.234 46.469 0.256 10.31 6 12.0 13.0
22 3 2 0 23.256 46.513 0.256 10.29 12 20.1 73.8
23 -1 2 2 23.271 46.542 0.256 10.27 6 27.9 70.6
24 3 0 0 23.271 46.542 0.256 10.27 6 46.7 198.5
25 4 2 2 25.429 50.858 0.279 8.4 6 111.5 924.1
26 2 -2 0 25.484 50.967 0.279 8.36 6 104.7 809.6
27 4 3 2 26.675 53.349 0.291 7.53 12 7.5 7.5
28 4 2 1 26.701 53.402 0.292 7.51 12 0.3 0.0
29 3 -1 1 26.734 53.469 0.292 7.49 12 11.5 17.4
30 1 -2 2 26.741 53.482 0.292 7.49 12 11.6 17.9
31 4 3 3 27.07 54.14 0.295 7.28 6 3.8 0.9
32 3 3 0 27.123 54.245 0.296 7.25 6 3.9 1.0
33 4 1 1 27.123 54.245 0.296 7.25 6 10.4 7.0
34 3 -1 0 27.149 54.297 0.296 7.24 12 7.0 6.2
35 4 3 1 28.703 57.406 0.312 6.38 12 25.7 74.6
36 3 2 -1 28.741 57.481 0.312 6.36 12 19.8 44.1
37 3 4 4 29.824 59.649 0.323 5.85 6 8.7 4.0
38 4 1 0 29.898 59.796 0.324 5.82 12 19.6 39.5
39 -3 1 1 29.917 59.833 0.324 5.81 6 14.5 10.8
40 2 4 4 30.223 60.446 0.327 5.68 6 58.4 171.3
41 4 2 0 30.272 60.544 0.327 5.66 12 65.9 434.1
42 2 -2 2 30.296 60.593 0.327 5.65 6 52.8 139.1
43 4 4 4 31.693 63.385 0.341 5.11 2 30.1 13.6
44 4 0 0 31.788 63.576 0.342 5.08 6 42.0 79.2
45 5 3 3 32.811 65.623 0.352 4.74 6 29.3 35.9
46 1 4 4 32.841 65.681 0.352 4.73 6 10.2 4.4
47 5 2 2 32.841 65.681 0.352 4.73 6 18.6 14.5
48 4 3 0 32.864 65.728 0.352 4.73 12 12.6 13.3
49 -1 3 3 32.881 65.763 0.352 4.72 6 7.5 2.4
50 3 -2 0 32.899 65.798 0.353 4.72 12 18.1 27.4
51 5 3 2 33.189 66.379 0.355 4.63 12 6.3 3.2
52 3 -2 1 33.259 66.518 0.356 4.61 12 3.0 0.7
53 5 4 3 34.59 69.18 0.369 4.25 12 0.0 0.0
54 5 2 1 34.647 69.294 0.369 4.23 12 14.9 16.6
55 4 -1 1 34.681 69.362 0.369 4.22 12 1.8 0.2
56 -3 2 1 34.693 69.385 0.369 4.22 12 11.7 10.2
57 5 4 4 35.629 71.259 0.378 4.0 6 8.3 2.4
58 5 4 2 35.663 71.326 0.378 3.99 12 21.4 32.2
59 5 3 1 35.691 71.382 0.379 3.99 12 17.9 22.7
60 5 1 1 35.713 71.427 0.379 3.98 6 9.5 3.2
61 4 2 -1 35.73 71.461 0.379 3.98 12 17.8 22.4
62 3 -2 2 35.742 71.483 0.379 3.98 12 16.2 18.4
63 4 -1 0 35.742 71.483 0.379 3.98 12 5.7 2.3
64 4 4 0 37.435 74.87 0.395 3.64 6 78.7 199.4
65 3 5 5 38.389 76.777 0.403 3.48 6 22.1 15.1
66 5 2 0 38.471 76.941 0.404 3.47 12 32.8 65.9
67 -3 2 2 38.503 77.007 0.404 3.46 6 33.4 34.2
68 4 5 5 38.71 77.42 0.406 3.43 6 5.9 1.0
69 5 4 1 38.776 77.551 0.407 3.42 12 12.1 8.9
70 4 3 -1 38.819 77.638 0.407 3.42 12 0.2 0.0
71 5 1 0 38.819 77.638 0.407 3.42 12 7.6 3.5
72 -4 1 1 38.841 77.682 0.407 3.41 6 7.7 1.8
73 2 5 5 40.097 80.194 0.418 3.24 6 35.7 36.6
74 6 3 3 40.097 80.194 0.418 3.24 6 25.6 18.9
75 5 3 0 40.151 80.302 0.419 3.24 12 21.1 25.6
76 -2 3 3 40.183 80.367 0.419 3.23 6 29.7 25.2
77 3 -3 0 40.194 80.388 0.419 3.23 6 41.8 49.9
78 5 5 5 41.049 82.098 0.426 3.13 2 22.4 4.6
79 6 4 3 41.087 82.173 0.427 3.13 12 1.2 0.1
80 6 3 2 41.119 82.238 0.427 3.13 12 3.3 0.6
81 5 0 0 41.183 82.366 0.427 3.12 6 23.9 15.8
82 4 -2 1 41.194 82.388 0.428 3.12 12 3.0 0.5
83 1 -3 3 41.199 82.399 0.428 3.12 12 3.5 0.7
84 6 4 4 41.403 82.806 0.429 3.1 6 52.5 75.4
85 6 2 2 41.467 82.934 0.43 3.09 6 45.1 55.6
86 4 -2 0 41.531 83.063 0.43 3.08 12 51.9 147.0
87 6 4 2 42.77 85.541 0.441 2.97 12 35.2 65.3
88 4 -2 2 42.856 85.711 0.441 2.97 12 39.3 80.9
89 6 5 4 43.713 87.425 0.449 2.9 12 11.7 7.1
90 1 5 5 43.782 87.564 0.449 2.9 6 4.3 0.5
91 5 4 0 43.809 87.617 0.449 2.9 12 1.1 0.1
92 6 2 1 43.809 87.617 0.449 2.9 12 15.3 12.1
93 -1 4 4 43.83 87.66 0.45 2.9 6 1.2 0.0
94 5 -1 1 43.846 87.692 0.45 2.89 12 1.9 0.2
95 -4 2 1 43.862 87.723 0.45 2.89 12 14.7 11.1
96 6 5 3 44.064 88.127 0.451 2.88 12 2.8 0.4
97 6 3 1 44.128 88.255 0.452 2.88 12 6.6 2.2
98 5 2 -1 44.17 88.34 0.452 2.87 12 0.7 0.0
99 2 -3 3 44.191 88.383 0.452 2.87 12 9.9 5.0
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 1 1 7.547 15.094 5.86474 167.9 11.1 11.2 5.6
2 1 1 0 8.741 17.482 5.0688 138.4 9.2 9.3 5.6
3 2 1 1 12.398 24.795 3.58779 68.5 4.5 4.6 5.6
4 2 1 0 14.599 29.198 3.05604 153.4 10.2 10.2 5.6
5 2 2 2 15.229 30.459 2.93237 463.0 30.6 30.6 5.6
6 2 0 0 15.271 30.542 2.92451 1510.9 100.0 100.0 5.6
7 3 2 2 19.31 38.619 2.32942 301.0 19.9 19.8 5.7
8 2 -1 0 19.361 38.722 2.32351 452.2 29.9 29.7 5.7
9 2 3 3 21.815 43.63 2.0728 27.0 1.8 1.8 5.7
10 3 1 0 21.861 43.723 2.06863 152.6 10.1 10.0 5.7
11 3 3 3 23.205 46.41 1.95491 79.8 5.3 5.2 5.7
12 3 0 0 23.271 46.542 1.94968 355.9 23.6 23.2 5.7
13 4 2 2 25.429 50.858 1.79389 924.1 61.2 59.9 5.8
14 2 -2 0 25.484 50.967 1.79029 809.6 53.6 52.5 5.8
15 1 -2 2 26.741 53.482 1.7119 35.4 2.3 2.3 5.8
16 4 3 1 28.703 57.406 1.60386 74.6 4.9 4.8 5.8
17 3 2 -1 28.741 57.481 1.60193 44.1 2.9 2.8 5.8
18 4 1 0 29.898 59.796 1.54532 50.2 3.3 3.2 5.8
19 2 4 4 30.223 60.446 1.53026 171.3 11.3 11.0 5.8
20 4 2 0 30.272 60.544 1.52802 573.1 37.9 36.7 5.8
21 4 0 0 31.788 63.576 1.46226 79.2 5.2 5.0 5.9
22 5 3 3 32.811 65.623 1.42151 54.8 3.6 3.5 5.9
23 4 3 0 32.864 65.728 1.41949 15.7 1.0 1.0 5.9
24 3 -2 0 32.899 65.798 1.41815 27.4 1.8 1.7 5.9
25 5 2 1 34.647 69.294 1.35489 16.6 1.1 1.0 5.9
26 5 4 2 35.663 71.326 1.3212 54.9 3.6 3.5 5.9
27 3 -2 2 35.742 71.483 1.31868 46.2 3.1 2.9 5.9
28 4 4 0 37.435 74.87 1.2672 199.4 13.2 12.4 6.0
29 5 2 0 38.471 76.941 1.23817 65.9 4.4 4.1 6.0
30 -3 2 2 38.503 77.007 1.23728 34.2 2.3 2.1 6.0
31 2 5 5 40.097 80.194 1.19593 55.5 3.7 3.4 6.0
32 5 3 0 40.151 80.302 1.19459 25.6 1.7 1.6 6.0
33 3 -3 0 40.194 80.388 1.19353 75.1 5.0 4.6 6.0
34 5 0 0 41.183 82.366 1.16981 17.0 1.1 1.0 6.1
35 6 4 4 41.403 82.806 1.16471 75.4 5.0 4.6 6.1
36 6 2 2 41.467 82.934 1.16323 55.6 3.7 3.4 6.1
37 4 -2 0 41.531 83.063 1.16176 147.0 9.7 9.0 6.1
38 6 4 2 42.77 85.541 1.13433 65.3 4.3 4.0 6.1
39 4 -2 2 42.856 85.711 1.13251 80.9 5.4 4.9 6.1
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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