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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ELPASOLITE
3, Rb-analogue
Rb(2)NaAlF(6)
Cubic F m3m Z = 4
R =0.0188 NR =88
27 .1 .14
Ref.Str.:
O.V. Yakubovich, G.V. Kiruhina, O.V. Dimitrova (2013)
* Kristallogr., 58, 400-403
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.3087 alpha = 90.0
b = 8.3087 beta = 90.0
c = 8.3087 gamma = 90.0
Unit cell volume (cub. angs.) = 573.59
Molar volume ( cub.cm/mol.) = 86.37
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.25 0.25 0.0 Rb = 1.00
2 0.0 0.0 0.0 0.0 Al = 1.00
3 0.5 0.0 0.0 0.0 Na = 1.00
4 0.0 0.2187 0.0 0.0 F = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.25 0.25
2 2 0.0 0.0 0.0
3 3 0.5 0.0 0.0
4 4 0.0 0.2187 0.0
5 1 0.75 0.75 0.75
6 4 0.0 0.7813 0.0
7 1 0.75 0.25 0.25
8 1 0.75 0.75 0.25
9 1 0.25 0.75 0.25
10 3 0.0 0.5 0.0
11 4 0.7813 0.0 0.0
12 4 0.2187 0.0 0.0
13 1 0.25 0.75 0.75
14 1 0.25 0.25 0.75
15 1 0.75 0.25 0.75
16 2 0.5 0.0 0.5
17 2 0.5 0.5 0.0
18 2 0.0 0.5 0.5
19 3 0.5 0.5 0.5
20 3 0.0 0.0 0.5
21 4 0.2813 0.0 0.5
22 4 0.5 0.2813 0.0
23 4 0.2187 0.5 0.5
24 4 0.7187 0.0 0.5
25 4 0.5 0.7187 0.0
26 4 0.7813 0.5 0.5
27 4 0.5 0.7813 0.5
28 4 0.7187 0.5 0.0
29 4 0.0 0.7187 0.5
30 4 0.5 0.2187 0.5
31 4 0.2813 0.5 0.0
32 4 0.0 0.2813 0.5
33 4 0.0 0.0 0.2187
34 4 0.0 0.0 0.7813
35 4 0.0 0.5 0.2813
36 4 0.5 0.5 0.2187
37 4 0.0 0.5 0.7187
38 4 0.5 0.5 0.7813
39 4 0.5 0.0 0.7187
40 4 0.5 0.0 0.2813
X-ray density (g/cm cub.) = 3.88
MU (1/cm) = 419.503 Mass attenuation coefficient (cm**2/g) = 108.208
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Rb 3.384 12
2.9491 4
2.9491 4
2.9491 4
2.9491 4
2.9491 4
2.9491 4
2.9491 4
2.9491 4
2.9491 4
2.9491 4
2.9491 4
2.9491 4
2 Al 2.28 6
1.8171 4
1.8171 4
1.8171 4
1.8171 4
1.8171 4
1.8171 4
3 Na 2.772 6
2.3372 4
2.3372 4
2.3372 4
2.3372 4
2.3372 4
2.3372 4
4 F 3.192 4
2.5698 4
2.5698 4
2.5698 4
2.5698 4
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 1 1 10.746 21.493 0.104 54.62 8 44.4 261.9
2 2 0 0 12.434 24.867 0.12 40.27 6 114.2 957.8
3 2 2 0 17.727 35.455 0.17 18.84 12 270.7 5033.0
4 1 1 3 20.919 41.838 0.2 13.06 24 5.6 3.0
5 2 2 2 21.896 43.792 0.208 11.79 8 308.5 2727.6
6 4 0 0 25.507 51.013 0.241 8.34 6 416.0 2632.3
7 3 3 1 27.986 55.971 0.262 6.75 24 37.9 70.9
8 4 2 0 28.78 57.559 0.269 6.34 24 114.0 600.8
9 2 2 4 31.829 63.659 0.295 5.06 24 215.5 1716.2
10 1 1 5 34.013 68.026 0.313 4.4 24 51.7 85.8
11 3 3 3 34.013 68.026 0.313 4.4 8 60.9 39.6
12 4 4 0 37.516 75.032 0.34 3.63 12 331.1 1449.8
13 5 3 1 39.56 79.12 0.356 3.31 48 20.8 20.9
14 4 4 2 40.235 80.469 0.361 3.23 24 115.3 312.7
15 6 0 0 40.235 80.469 0.361 3.23 6 77.2 35.0
16 6 2 0 42.911 85.822 0.381 2.96 24 220.9 1053.6
17 3 3 5 44.905 89.81 0.395 2.83 24 3.4 0.2
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 1 1 10.746 21.493 4.79703 261.9 5.2 5.3 5.6
2 2 0 0 12.434 24.867 4.15435 957.8 19.0 19.2 5.6
3 2 2 0 17.727 35.455 2.93757 5033.0 100.0 100.0 5.7
4 2 2 2 21.896 43.792 2.39852 2727.6 54.2 53.7 5.7
5 4 0 0 25.507 51.013 2.07717 2632.3 52.3 51.4 5.8
6 3 3 1 27.986 55.971 1.90615 70.9 1.4 1.4 5.8
7 4 2 0 28.78 57.559 1.85788 600.8 11.9 11.6 5.8
8 2 2 4 31.829 63.659 1.69601 1716.2 34.1 32.9 5.9
9 1 1 5 34.013 68.026 1.59901 125.4 2.5 2.4 5.9
10 4 4 0 37.516 75.032 1.46878 1449.8 28.8 27.3 6.0
11 4 4 2 40.235 80.469 1.38478 347.7 6.9 6.5 6.0
12 6 2 0 42.911 85.822 1.31372 1053.6 20.9 19.3 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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