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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KALSILITE
1, f-feldspathoid, sf-nepheline
KAlSiO(4)
Hexagonal P 6(3) Z = 2
P6(3)
24 .3 .1988
Ref.Str.:
Rerrotta A.J., Swith J.V. (1965)
* Mineral. Mag., 35, 588-595
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.161 alpha = 90.0
b = 5.161 beta = 90.0
c = 8.693 gamma = 120.0
Unit cell volume (cub. angs.) = 200.52
Molar volume ( cub.cm/mol.) = 60.39
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.2435 0.0 K = 1.00
2 0.3333 0.6667 0.0486 0.0 Al = 1.00
3 0.3333 0.6667 0.43 0.0 Si = 1.00
4 0.3831 0.9864 0.4895 0.0 O = 1.00
5 0.3333 0.6667 0.25 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.2435
2 2 0.3333 0.6667 0.0486
3 3 0.3333 0.6667 0.43
4 4 0.3831 0.9864 0.4895
5 5 0.3333 0.6667 0.25
6 4 0.0136 0.3967 0.4895
7 4 0.6033 0.6169 0.4895
8 1 0.0 0.0 0.7435
9 2 0.6667 0.3333 0.5486
10 3 0.6667 0.3333 0.93
11 4 0.6169 0.0136 0.9895
12 5 0.6667 0.3333 0.75
13 4 0.9864 0.6033 0.9895
14 4 0.3967 0.3831 0.9895
X-ray density (g/cm cub.) = 2.62
MU (1/cm) = 154.642 Mass attenuation coefficient (cm**2/g) = 59.055
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 K 3.228 9
2.937 4
2.9803 5
2.9802 5
2.9803 5
2.937 4
2.937 4
2.988 4
2.988 4
2.988 4
2 Al 2.316 4
1.7508 5
1.7295 4
1.7295 4
1.7295 4
3 Si 2.1 4
1.6225 4
1.5647 5
1.6226 4
1.6226 4
4 O 3.264 6
2.5884 5
2.8604 4
2.6637 4
2.8604 4
2.6637 4
2.8028 5
5 O 3.264 6
2.5884 4
2.5884 4
2.5884 4
2.8028 4
2.8028 4
2.8028 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 1 0 0 9.924 19.848 0.112 64.42 6 4.5 19.4
2 0 0 2 10.208 20.416 0.115 60.77 2 29.4 260.6
3 1 0 1 11.174 22.347 0.126 50.36 12 26.5 1052.4
4 1 0 2 14.312 28.624 0.16 29.9 12 46.5 1931.1
5 1 1 0 17.368 34.735 0.194 19.7 6 63.7 1194.6
6 1 1 1 18.142 36.284 0.202 17.91 12 25.3 343.2
7 1 0 3 18.47 36.94 0.206 17.22 12 20.3 212.0
8 2 0 0 20.162 40.324 0.224 14.18 6 17.3 63.5
9 1 1 2 20.313 40.625 0.225 13.95 12 24.3 244.9
10 0 0 4 20.759 41.518 0.23 13.29 2 70.5 328.1
11 2 0 1 20.848 41.696 0.231 13.16 12 20.5 164.7
12 2 0 2 22.803 45.607 0.252 10.76 12 20.4 133.5
13 1 0 4 23.211 46.422 0.256 10.33 12 13.8 58.9
14 1 1 3 23.56 47.12 0.259 9.99 12 21.2 133.9
15 2 0 3 25.803 51.606 0.283 8.12 12 19.2 89.3
16 1 2 0 27.127 54.254 0.296 7.25 6 4.2 1.9
17 2 1 0 27.127 54.254 0.296 7.25 6 1.5 0.2
18 1 1 4 27.606 55.212 0.301 6.97 12 22.5 105.0
19 1 2 1 27.678 55.355 0.302 6.93 12 19.9 81.9
20 2 1 1 27.678 55.355 0.302 6.93 12 20.6 87.4
21 1 0 5 28.384 56.769 0.309 6.54 12 33.9 224.6
22 1 2 2 29.288 58.575 0.318 6.09 12 28.0 142.4
23 2 1 2 29.288 58.575 0.318 6.09 12 33.3 201.7
24 2 0 4 29.63 59.26 0.321 5.94 12 27.2 131.5
25 3 0 0 31.132 62.265 0.336 5.32 6 74.5 440.0
26 3 0 1 31.638 63.277 0.34 5.13 12 0.9 0.1
27 1 2 3 31.857 63.714 0.343 5.06 12 19.3 56.0
28 2 1 3 31.857 63.714 0.343 5.06 12 21.5 69.7
29 0 0 6 32.117 64.235 0.345 4.97 2 25.7 16.4
30 1 1 5 32.291 64.582 0.347 4.91 12 16.1 37.9
31 3 0 2 33.13 66.261 0.355 4.65 12 9.1 11.4
32 1 0 6 33.979 67.958 0.363 4.4 12 11.2 16.5
33 2 0 5 34.148 68.296 0.364 4.36 12 30.7 123.0
34 1 2 4 35.276 70.553 0.375 4.08 12 17.0 35.3
35 2 1 4 35.276 70.553 0.375 4.08 12 12.6 19.3
36 3 0 3 35.546 71.092 0.377 4.02 12 0.8 0.1
37 2 2 0 36.655 73.311 0.388 3.79 6 51.5 149.7
38 2 2 1 37.124 74.248 0.392 3.7 12 9.6 10.2
39 1 1 6 37.569 75.139 0.396 3.62 12 51.2 282.5
40 1 3 0 38.417 76.834 0.403 3.48 6 5.9 1.8
41 3 1 0 38.417 76.834 0.403 3.48 6 5.6 1.6
42 2 2 2 38.517 77.034 0.404 3.46 12 7.6 5.9
43 3 0 4 38.818 77.635 0.407 3.42 12 38.4 150.2
44 1 3 1 38.878 77.756 0.407 3.41 12 19.6 39.3
45 3 1 1 38.878 77.756 0.407 3.41 12 16.5 27.6
46 2 0 6 39.317 78.634 0.411 3.34 12 1.7 0.3
47 1 2 5 39.477 78.953 0.413 3.32 12 29.3 85.0
48 2 1 5 39.477 78.953 0.413 3.32 12 29.3 85.0
49 1 0 7 40.073 80.146 0.418 3.25 12 8.2 6.5
50 1 3 2 40.252 80.505 0.419 3.22 12 32.9 104.2
51 3 1 2 40.252 80.505 0.419 3.22 12 32.6 102.1
52 2 2 3 40.807 81.613 0.424 3.16 12 8.8 7.3
53 1 3 3 42.52 85.041 0.439 2.99 12 19.8 35.1
54 3 1 3 42.52 85.041 0.439 2.99 12 19.0 32.4
55 3 0 5 42.912 85.825 0.442 2.96 12 0.7 0.0
56 1 1 7 43.5 87.0 0.447 2.92 12 12.1 12.9
57 4 0 0 43.579 87.158 0.447 2.91 6 3.3 0.5
58 2 2 4 43.97 87.941 0.451 2.89 12 21.9 41.3
59 4 0 1 44.029 88.059 0.451 2.88 12 13.9 16.6
60 1 2 6 44.459 88.919 0.455 2.86 12 5.5 2.5
61 2 1 6 44.459 88.919 0.455 2.86 12 9.0 6.9
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 9.924 19.848 4.46956 19.4 1.0 1.0 5.6
2 0 0 2 10.208 20.416 4.3465 260.6 13.5 13.6 5.6
3 1 0 1 11.174 22.347 3.97493 1052.4 54.5 54.8 5.6
4 1 0 2 14.312 28.624 3.11604 1931.1 100.0 100.0 5.6
5 1 1 0 17.368 34.735 2.5805 1194.6 61.9 61.5 5.7
6 1 1 1 18.142 36.284 2.47381 343.2 17.8 17.7 5.7
7 1 0 3 18.47 36.94 2.4314 212.0 11.0 10.9 5.7
8 2 0 0 20.162 40.324 2.23478 63.5 3.3 3.3 5.7
9 1 1 2 20.313 40.625 2.21891 244.9 12.7 12.5 5.7
10 0 0 4 20.759 41.518 2.17325 328.1 17.0 16.8 5.7
11 2 0 1 20.848 41.696 2.1644 164.7 8.5 8.4 5.7
12 2 0 2 22.803 45.607 1.98747 133.5 6.9 6.8 5.7
13 1 0 4 23.211 46.422 1.95446 58.9 3.0 3.0 5.7
14 1 1 3 23.56 47.12 1.92711 133.9 6.9 6.8 5.7
15 2 0 3 25.803 51.606 1.76962 89.3 4.6 4.5 5.8
16 1 1 4 27.606 55.212 1.66228 105.0 5.4 5.3 5.8
17 2 1 1 27.678 55.355 1.65831 169.3 8.8 8.5 5.8
18 1 0 5 28.384 56.769 1.62033 224.6 11.6 11.3 5.8
19 2 1 2 29.288 58.575 1.57459 344.2 17.8 17.3 5.8
20 2 0 4 29.63 59.26 1.55802 131.5 6.8 6.6 5.8
21 3 0 0 31.132 62.265 1.48985 440.0 22.8 21.9 5.8
22 2 1 3 31.857 63.714 1.45942 125.7 6.5 6.2 5.9
23 1 1 5 32.291 64.582 1.44187 37.9 2.0 1.9 5.9
24 2 0 5 34.148 68.296 1.37224 123.0 6.4 6.1 5.9
25 1 2 4 35.276 70.553 1.33377 54.6 2.8 2.7 5.9
26 2 2 0 36.655 73.311 1.29025 149.7 7.8 7.3 6.0
27 1 1 6 37.569 75.139 1.26333 282.5 14.6 13.8 6.0
28 3 0 4 38.818 77.635 1.22882 150.2 7.8 7.3 6.0
29 1 3 1 38.878 77.756 1.22722 66.8 3.5 3.2 6.0
30 2 1 5 39.477 78.953 1.21158 170.0 8.8 8.2 6.0
31 1 3 2 40.252 80.505 1.1921 206.3 10.7 9.9 6.1
32 1 3 3 42.52 85.041 1.13972 67.5 3.5 3.2 6.1
33 2 2 4 43.97 87.941 1.10945 41.3 2.1 2.0 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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