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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ELPASOLITE
2, f-cryolite
K(2)NaAlF(6)
Cubic P a3 Z = 4
Pa3
5 .6 .1991
Ref.Str.:
Wyckoff R.W.G. (1963)
* Crystal Structures, 3, 374
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.11 alpha = 90.0
b = 8.11 beta = 90.0
c = 8.11 gamma = 90.0
Unit cell volume (cub. angs.) = 533.41
Molar volume ( cub.cm/mol.) = 80.32
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5 0.5 0.5 0.0 Na = 1.00
2 0.25 0.25 0.25 0.0 K = 1.00
3 0.0 0.0 0.0 0.0 Al = 1.00
4 0.22 0.03 0.01 0.0 F = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.5 0.5
2 2 0.25 0.25 0.25
3 3 0.0 0.0 0.0
4 4 0.22 0.03 0.01
5 2 0.75 0.75 0.75
6 4 0.78 0.97 0.99
7 1 0.0 0.5 0.0
8 2 0.25 0.75 0.75
9 3 0.5 0.0 0.5
10 4 0.28 0.97 0.51
11 2 0.75 0.25 0.25
12 4 0.72 0.03 0.49
13 1 0.0 0.0 0.5
14 2 0.25 0.75 0.25
15 3 0.5 0.5 0.0
16 4 0.28 0.53 0.01
17 2 0.75 0.25 0.75
18 4 0.72 0.47 0.99
19 1 0.5 0.0 0.0
20 2 0.25 0.25 0.75
21 3 0.0 0.5 0.5
22 4 0.22 0.47 0.51
23 2 0.75 0.75 0.25
24 4 0.78 0.53 0.49
25 4 0.03 0.01 0.22
26 4 0.01 0.22 0.03
27 4 0.97 0.99 0.78
28 4 0.99 0.78 0.97
29 4 0.97 0.51 0.28
30 4 0.51 0.28 0.97
31 4 0.03 0.49 0.72
32 4 0.49 0.72 0.03
33 4 0.53 0.01 0.28
34 4 0.01 0.28 0.53
35 4 0.47 0.99 0.72
36 4 0.99 0.72 0.47
37 4 0.47 0.51 0.22
38 4 0.51 0.22 0.47
39 4 0.53 0.49 0.78
40 4 0.49 0.78 0.53
X-ray density (g/cm cub.) = 3.01
MU (1/cm) = 283.752 Mass attenuation coefficient (cm**2/g) = 94.132
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na 2.772 6
2.2852 4
2.2852 4
2.2852 4
2.2852 4
2.2852 4
2.2852 4
2 K 3.192 12
2.6516 4
3.1084 4
3.0007 4
2.7729 4
2.6516 4
2.6516 4
3.1084 4
3.1084 4
3.0007 4
3.0007 4
2.7729 4
2.7729 4
3 Al 2.28 6
1.8025 4
1.8025 4
1.8025 4
1.8025 4
1.8025 4
1.8025 4
4 F 3.192 6
2.3024 4
2.3024 4
2.774 4
2.774 4
3.1221 4
3.1221 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 11.013 22.026 0.107 51.91 8 41.8 255.5
2 2 0 0 12.743 25.486 0.123 38.24 6 15.2 18.6
3 2 1 0 14.277 28.555 0.138 30.06 12 13.4 22.6
4 1 1 2 15.674 31.347 0.151 24.61 24 23.4 113.8
5 2 2 0 18.177 36.354 0.174 17.83 12 139.7 1467.0
6 2 2 1 19.322 38.644 0.185 15.58 24 9.0 10.6
7 1 1 3 21.456 42.913 0.204 12.34 24 6.6 4.6
8 2 2 2 22.461 44.923 0.214 11.13 8 171.4 918.9
9 2 3 0 23.432 46.864 0.222 10.11 12 8.1 2.8
10 1 2 3 24.373 48.745 0.231 9.25 24 17.9 25.0
11 3 2 1 24.373 48.745 0.231 9.25 24 11.4 10.1
12 4 0 0 26.178 52.356 0.247 7.86 6 278.3 1284.2
13 2 2 3 27.048 54.097 0.254 7.3 24 1.5 0.1
14 4 1 0 27.048 54.097 0.254 7.3 12 7.4 1.7
15 1 1 4 27.9 55.799 0.262 6.8 24 28.9 47.8
16 3 3 1 28.734 57.468 0.269 6.36 24 32.5 56.6
17 2 4 0 29.554 59.107 0.276 5.97 12 10.0 2.5
18 4 2 0 29.554 59.107 0.276 5.97 12 9.3 2.2
19 1 2 4 30.359 60.718 0.283 5.62 24 2.6 0.3
20 4 2 1 30.359 60.718 0.283 5.62 24 7.4 2.6
21 3 3 2 31.152 62.304 0.289 5.31 24 11.8 6.3
22 2 2 4 32.705 65.41 0.302 4.78 24 112.6 510.8
23 4 3 0 33.467 66.934 0.308 4.55 12 17.7 6.0
24 1 3 4 34.22 68.441 0.314 4.34 24 26.3 25.2
25 4 3 1 34.22 68.441 0.314 4.34 24 23.2 19.7
26 1 1 5 34.966 69.932 0.32 4.15 24 45.2 71.7
27 3 3 3 34.966 69.932 0.32 4.15 8 46.5 25.3
28 2 3 4 36.437 72.874 0.332 3.83 24 6.0 1.2
29 2 5 0 36.437 72.874 0.332 3.83 12 17.8 5.1
30 4 3 2 36.437 72.874 0.332 3.83 24 24.9 20.1
31 1 2 5 37.163 74.327 0.338 3.69 24 13.6 5.8
32 5 2 1 37.163 74.327 0.338 3.69 24 12.5 4.9
33 4 4 0 38.602 77.203 0.349 3.45 12 201.4 589.8
34 2 2 5 39.314 78.629 0.354 3.35 24 8.9 2.2
35 4 4 1 39.314 78.629 0.354 3.35 24 2.9 0.2
36 3 3 4 40.023 80.047 0.359 3.25 24 25.3 17.6
37 1 3 5 40.73 81.459 0.365 3.17 24 25.4 17.2
38 5 3 1 40.73 81.459 0.365 3.17 24 14.4 5.6
39 4 4 2 41.433 82.866 0.37 3.09 24 7.2 1.3
40 6 0 0 41.433 82.866 0.37 3.09 6 6.0 0.2
41 6 1 0 42.135 84.269 0.375 3.03 12 19.0 4.6
42 1 1 6 42.834 85.668 0.38 2.97 24 30.5 23.2
43 2 3 5 42.834 85.668 0.38 2.97 24 8.1 1.6
44 5 3 2 42.834 85.668 0.38 2.97 24 6.4 1.0
45 2 6 0 44.23 88.46 0.39 2.87 12 125.0 189.2
46 6 2 0 44.23 88.46 0.39 2.87 12 97.6 115.4
47 1 2 6 44.927 89.854 0.395 2.83 24 13.8 4.5
48 4 4 3 44.927 89.854 0.395 2.83 24 12.7 3.8
49 4 5 0 44.927 89.854 0.395 2.83 12 6.0 0.4
50 6 2 1 44.927 89.854 0.395 2.83 24 3.3 0.3
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 11.013 22.026 4.68231 255.5 17.4 17.6 5.6
2 2 0 0 12.743 25.486 4.055 18.6 1.3 1.3 5.6
3 2 1 0 14.277 28.555 3.6269 22.6 1.5 1.6 5.6
4 1 1 2 15.674 31.347 3.31089 113.8 7.8 7.8 5.6
5 2 2 0 18.177 36.354 2.86732 1467.0 100.0 100.0 5.7
6 2 2 2 22.461 44.923 2.34116 918.9 62.6 62.1 5.7
7 1 2 3 24.373 48.745 2.16749 35.1 2.4 2.4 5.7
8 4 0 0 26.178 52.356 2.0275 1284.2 87.5 86.0 5.8
9 1 1 4 27.9 55.799 1.91155 47.8 3.3 3.2 5.8
10 3 3 1 28.734 57.468 1.86056 56.6 3.9 3.8 5.8
11 2 2 4 32.705 65.41 1.65545 510.8 34.8 33.6 5.9
12 1 3 4 34.22 68.441 1.5905 45.0 3.1 2.9 5.9
13 1 1 5 34.966 69.932 1.56077 97.0 6.6 6.3 5.9
14 4 3 2 36.437 72.874 1.50599 26.4 1.8 1.7 6.0
15 4 4 0 38.602 77.203 1.43366 589.8 40.2 37.9 6.0
16 3 3 4 40.023 80.047 1.39085 17.6 1.2 1.1 6.0
17 1 3 5 40.73 81.459 1.37084 22.8 1.6 1.4 6.1
18 1 1 6 42.834 85.668 1.31562 25.9 1.8 1.6 6.1
19 2 6 0 44.23 88.46 1.2823 304.6 20.8 19.1 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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