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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ARISITE-(CE)
1
Na(Ce,La,Nd)(2)[CO(3)](2){[CO(3)](0.7)F(0.6)}F
Hexagonal P 6(-)m2 Z = 1
P6(-)m2
25 .6 .15
Ref.Str.:
Piilonen P.C., McDonald A.M., Grice J.D., Cooper M.A., Kolitsch U.
Rowe R., Gault R.A., Poirier G. (2010)
* Mineral. Mag., 74, 257-268
L: $Na1 Ce0.94 La0.8 Pr0.04 Nd0.1 Sm0.02 Ca0.1 C2.7 O8.1 F1.6$
R: Locality - the Aris phonolite, Namibia.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.1109 alpha = 90.0
b = 5.1109 beta = 90.0
c = 8.6713 gamma = 120.0
Unit cell volume (cub. angs.) = 196.16
Molar volume ( cub.cm/mol.) = 118.15
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 Na = 1.00
2 0.6667 0.3333 0.7254 0.0 Ce = 0.55, La = 0.4 , Ca = 0.05
3 0.3333 0.6667 0.805 0.0 C = 1.00
4 0.6252 0.8126 0.8013 0.0 O = 1.00
5 0.6667 0.3333 0.0 0.0 F = 1.00
6 0.0 0.0 0.5 0.0 C = 0.7 , C = 0.0
7 0.8475 0.1525 0.5 0.0 O = 0.7 , F = 0.2
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.6667 0.3333 0.7254
3 3 0.3333 0.6667 0.805
4 4 0.6252 0.8126 0.8013
5 5 0.6667 0.3333 0.0
6 6 0.0 0.0 0.5
7 7 0.8475 0.1525 0.5
8 4 0.1874 0.8126 0.8013
9 4 0.1874 0.3748 0.8013
10 7 0.8475 0.695 0.5
11 7 0.305 0.1525 0.5
12 2 0.6667 0.3333 0.2746
13 3 0.3333 0.6667 0.195
14 4 0.6252 0.8126 0.1987
15 4 0.1874 0.8126 0.1987
16 4 0.1874 0.3748 0.1987
X-ray density (g/cm cub.) = 4.1
MU (1/cm) = 820.998 Mass attenuation coefficient (cm**2/g) = 200.168
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na 2.808 6
2.3918 4
2.3918 4
2.3918 4
2.3918 4
2.3918 4
2.3918 4
2 Ce ,La ,Ca 2.88 10
2.6452 4
2.6452 4
2.381 5
2.5265 7
2.6452 4
2.6452 4
2.6452 4
2.6452 4
2.5265 7
2.5265 7
3 C 1.872 3
1.2923 4
1.2922 4
1.2923 4
4 O 3.264 8
3.0875 5
3.0875 5
3.0267 7
2.8734 4
2.2375 4
2.8734 4
2.2375 4
3.0267 7
5 F 3.228 12
3.0875 4
3.0875 4
3.0875 4
3.0875 4
3.0875 4
3.0875 4
3.0875 4
3.0875 4
3.0875 4
3.0875 4
3.0875 4
3.0875 4
6 C ,C 1.872 3
1.35 7
1.35 7
1.35 7
7 O ,F 3.264 8
3.0267 4
3.0267 4
2.7726 7
2.3383 7
2.3383 7
2.7726 7
3.0267 4
3.0267 4
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 1 5.096 10.193 0.058 250.48 2 3.5 16.1
2 1 0 0 10.022 20.044 0.113 63.12 6 79.9 6285.1
3 0 0 2 10.234 20.467 0.115 60.45 2 91.9 2654.7
4 1 0 1 11.267 22.535 0.127 49.49 12 18.1 505.6
5 1 0 2 14.4 28.801 0.161 29.51 12 74.7 5130.4
6 0 0 3 15.456 30.911 0.173 25.36 2 1.5 0.3
7 1 1 0 17.543 35.087 0.196 19.27 6 96.0 2767.2
8 1 1 1 18.315 36.63 0.204 17.54 12 3.9 8.5
9 1 0 3 18.559 37.118 0.207 17.03 12 53.5 1517.7
10 2 0 0 20.369 40.737 0.226 13.86 6 102.2 2257.6
11 1 1 2 20.48 40.961 0.227 13.69 12 63.5 1722.8
12 0 0 4 20.813 41.627 0.231 13.21 2 107.1 787.1
13 2 0 1 21.052 42.104 0.233 12.88 12 16.4 107.5
14 2 0 2 23.003 46.006 0.254 10.55 12 99.5 3258.9
15 1 0 4 23.307 46.613 0.257 10.24 12 63.1 1273.1
16 1 1 3 23.724 47.449 0.261 9.83 12 51.7 820.8
17 2 0 3 25.999 51.999 0.285 7.98 12 30.9 238.2
18 0 0 5 26.369 52.739 0.288 7.73 2 22.5 20.4
19 2 1 0 27.415 54.831 0.299 7.08 12 69.4 1062.4
20 1 1 4 27.772 55.544 0.302 6.87 12 68.6 1009.1
21 2 1 1 27.965 55.929 0.304 6.76 24 16.5 115.4
22 1 0 5 28.492 56.983 0.31 6.48 12 59.8 722.3
23 2 1 2 29.572 59.145 0.32 5.96 24 55.9 1160.5
24 2 0 4 29.828 59.655 0.323 5.85 12 58.6 626.5
25 3 0 0 31.472 62.945 0.339 5.19 6 75.6 462.6
26 3 0 1 31.978 63.955 0.344 5.01 12 1.3 0.3
27 2 1 3 32.14 64.281 0.345 4.96 24 36.4 409.6
28 0 0 6 32.207 64.415 0.346 4.94 2 8.8 2.0
29 1 1 5 32.465 64.929 0.348 4.85 12 37.0 206.7
30 3 0 2 33.469 66.938 0.358 4.55 12 52.9 396.8
31 1 0 6 34.103 68.205 0.364 4.37 12 43.1 252.9
32 2 0 5 34.353 68.705 0.366 4.31 12 24.5 80.9
33 2 1 4 35.563 71.126 0.378 4.01 24 55.9 782.8
34 3 0 3 35.885 71.771 0.38 3.94 12 44.9 247.9
35 2 2 0 37.074 74.149 0.391 3.71 6 102.7 610.0
36 2 2 1 37.543 75.087 0.396 3.62 12 3.6 1.5
37 1 1 6 37.757 75.514 0.397 3.58 12 30.2 101.7
38 0 0 7 38.449 76.898 0.404 3.47 2 38.6 26.9
39 3 1 0 38.864 77.727 0.407 3.41 12 59.1 371.1
40 2 2 2 38.939 77.877 0.408 3.4 12 56.2 335.3
41 3 0 4 39.163 78.326 0.41 3.37 12 57.9 351.6
42 3 1 1 39.326 78.651 0.411 3.34 24 9.7 19.7
43 2 0 6 39.536 79.073 0.413 3.31 12 36.5 138.0
44 2 1 5 39.773 79.546 0.415 3.28 24 52.4 562.5
45 1 0 7 40.219 80.438 0.419 3.23 12 61.9 386.1
46 3 1 2 40.703 81.406 0.423 3.17 24 56.3 626.5
47 2 2 3 41.233 82.467 0.428 3.11 12 13.1 16.6
48 3 1 3 42.978 85.956 0.443 2.96 24 32.4 193.1
49 3 0 5 43.271 86.543 0.445 2.93 12 35.0 112.1
50 1 1 7 43.711 87.422 0.449 2.9 12 63.4 363.9
51 4 0 0 44.116 88.232 0.452 2.88 6 66.8 200.0
52 2 2 4 44.409 88.818 0.454 2.86 12 69.0 425.1
53 4 0 1 44.568 89.137 0.456 2.85 12 8.2 6.0
54 2 1 6 44.775 89.55 0.457 2.84 24 35.9 228.2
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 1 0 0 10.022 20.044 4.42617 6285.1 100.0 100.0 5.6
2 0 0 2 10.234 20.467 4.33565 2654.7 42.2 42.2 5.6
3 1 0 1 11.267 22.535 3.94229 505.6 8.0 8.0 5.6
4 1 0 2 14.4 28.801 3.09727 5130.4 81.6 81.1 5.6
5 1 1 0 17.543 35.087 2.55545 2767.2 44.0 43.5 5.7
6 1 0 3 18.559 37.118 2.42011 1517.7 24.1 23.8 5.7
7 2 0 0 20.369 40.737 2.21308 2257.6 35.9 35.3 5.7
8 1 1 2 20.48 40.961 2.2015 1722.8 27.4 26.9 5.7
9 0 0 4 20.813 41.627 2.16782 787.1 12.5 12.3 5.7
10 2 0 1 21.052 42.104 2.14435 107.5 1.7 1.7 5.7
11 2 0 2 23.003 46.006 1.97114 3258.9 51.9 50.7 5.7
12 1 0 4 23.307 46.613 1.94686 1273.1 20.3 19.8 5.7
13 1 1 3 23.724 47.449 1.91451 820.8 13.1 12.7 5.7
14 2 0 3 25.999 51.999 1.75717 238.2 3.8 3.7 5.8
15 2 1 0 27.415 54.831 1.67293 1062.4 16.9 16.3 5.8
16 1 1 4 27.772 55.544 1.65313 1009.1 16.1 15.5 5.8
17 2 1 1 27.965 55.929 1.64264 115.4 1.8 1.8 5.8
18 1 0 5 28.492 56.983 1.61473 722.3 11.5 11.1 5.8
19 2 1 2 29.572 59.145 1.56078 1160.5 18.5 17.7 5.8
20 2 0 4 29.828 59.655 1.54864 626.5 10.0 9.6 5.8
21 3 0 0 31.472 62.945 1.47539 462.6 7.4 7.0 5.9
22 2 1 3 32.14 64.281 1.4479 409.6 6.5 6.2 5.9
23 1 1 5 32.465 64.929 1.435 206.7 3.3 3.1 5.9
24 3 0 2 33.469 66.938 1.39673 396.8 6.3 6.0 5.9
25 1 0 6 34.103 68.205 1.37384 252.9 4.0 3.8 5.9
26 2 0 5 34.353 68.705 1.36506 80.9 1.3 1.2 5.9
27 2 1 4 35.563 71.126 1.32442 782.8 12.5 11.7 5.9
28 3 0 3 35.885 71.771 1.3141 247.9 3.9 3.7 5.9
29 2 2 0 37.074 74.149 1.27772 610.0 9.7 9.1 6.0
30 1 1 6 37.757 75.514 1.25798 101.7 1.6 1.5 6.0
31 3 1 0 38.864 77.727 1.2276 371.1 5.9 5.5 6.0
32 2 2 2 38.939 77.877 1.22561 335.3 5.3 5.0 6.0
33 3 0 4 39.163 78.326 1.21971 351.6 5.6 5.2 6.0
34 2 0 6 39.536 79.073 1.21005 138.0 2.2 2.0 6.0
35 2 1 5 39.773 79.546 1.20404 562.5 8.9 8.3 6.0
36 1 0 7 40.219 80.438 1.19292 386.1 6.1 5.7 6.0
37 3 1 2 40.703 81.406 1.18116 626.5 10.0 9.2 6.1
38 3 1 3 42.978 85.956 1.12991 193.1 3.1 2.8 6.1
39 3 0 5 43.271 86.543 1.12375 112.1 1.8 1.6 6.1
40 1 1 7 43.711 87.422 1.11469 363.9 5.8 5.3 6.2
41 4 0 0 44.116 88.232 1.10654 200.0 3.2 2.9 6.2
42 2 2 4 44.409 88.818 1.10075 425.1 6.8 6.1 6.2
43 2 1 6 44.775 89.55 1.09364 228.2 3.6 3.3 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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