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
7, at 100'K, f-feldspathoid, sf-nepheline
KAlSiO(4)
Hexagonal P 31c Z = 2
P31c
28 .2 .11
Ref.Str.:
Gatta G.D., Angel R.J., Carpenter M.A. (2010)
* Amer. Mineral., 95, 1027-1034
R: from the Punalur district in Kerala, India.
See U(ij) in the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.1531 alpha = 90.0
b = 5.1531 beta = 90.0
c = 8.7523 gamma = 120.0
Unit cell volume (cub. angs.) = 201.28
Molar volume ( cub.cm/mol.) = 60.62
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.2532 0.0 K = 0.98, K = 0.0
2 0.3333 0.6667 0.062 0.0 Al = 1.00
3 0.3333 0.6667 0.4438 0.0 Si = 1.00
4 0.6215 0.0147 0.0041 0.0 O = 1.00
5 0.3333 0.6667 0.2588 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 0.2532
2 2 0.3333 0.6667 0.062
3 3 0.3333 0.6667 0.4438
4 4 0.6215 0.0147 0.0041
5 5 0.3333 0.6667 0.2588
6 4 0.9853 0.6068 0.0041
7 4 0.3932 0.3785 0.0041
8 1 0.0 0.0 0.7532
9 2 0.6667 0.3333 0.562
10 3 0.6667 0.3333 0.9438
11 4 0.0147 0.6215 0.5041
12 5 0.6667 0.3333 0.7588
13 4 0.6068 0.9853 0.5041
14 4 0.3785 0.3932 0.5041
X-ray density (g/cm cub.) = 2.6
MU (1/cm) = 152.59 Mass attenuation coefficient (cm**2/g) = 58.722
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 K ,K 3.228 9
2.9514 4
2.9757 5
2.9753 5
2.9757 5
2.9515 4
2.9515 4
2.9631 4
2.9631 4
2.9631 4
2 Al 2.316 4
1.7364 4
1.7225 5
1.7362 4
1.7367 4
3 Si 2.1 4
1.6191 5
1.6266 4
1.6268 4
1.6271 4
4 O 3.264 6
2.7799 5
2.6653 4
2.8767 4
2.6653 4
2.8767 4
2.6413 5
5 O 3.264 6
2.7799 4
2.7797 4
2.7801 4
2.6413 4
2.6414 4
2.6416 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 9.939 19.878 0.112 64.22 6 4.6 19.8
2 0 0 2 10.138 20.276 0.114 61.64 2 29.6 265.8
3 1 0 1 11.171 22.343 0.126 50.38 12 26.4 1039.6
4 1 0 2 14.272 28.544 0.16 30.08 12 45.7 1860.5
5 1 1 0 17.395 34.79 0.194 19.63 6 68.4 1360.7
6 1 0 3 18.387 36.775 0.205 17.39 12 20.1 209.0
7 2 0 0 20.194 40.389 0.224 14.13 6 15.8 52.1
8 1 1 -2 20.299 40.599 0.225 13.97 6 32.9 223.9
9 1 1 2 20.299 40.599 0.225 13.97 6 34.9 251.5
10 0 0 4 20.612 41.224 0.229 13.5 2 70.8 333.7
11 2 0 1 20.87 41.74 0.231 13.13 12 20.5 162.8
12 2 0 2 22.799 45.597 0.252 10.76 12 21.0 141.0
13 1 0 4 23.084 46.167 0.255 10.46 12 13.6 57.2
14 2 0 3 25.76 51.52 0.282 8.15 12 19.0 87.3
15 2 1 0 27.172 54.344 0.296 7.22 12 9.9 20.9
16 1 1 -4 27.507 55.013 0.3 7.02 6 29.0 87.2
17 1 1 4 27.507 55.013 0.3 7.02 6 29.5 90.5
18 2 1 -1 27.715 55.429 0.302 6.9 12 14.5 43.1
19 2 1 1 27.715 55.429 0.302 6.9 12 20.6 86.9
20 1 0 5 28.209 56.417 0.307 6.63 12 34.2 230.3
21 2 1 -2 29.302 58.604 0.318 6.09 12 31.1 174.9
22 2 1 2 29.302 58.604 0.318 6.09 12 31.7 181.0
23 2 0 4 29.541 59.082 0.32 5.98 12 26.0 120.1
24 3 0 0 31.185 62.371 0.336 5.3 6 75.0 440.8
25 3 0 1 31.684 63.368 0.341 5.12 12 0.9 0.1
26 2 1 -3 31.837 63.673 0.342 5.06 12 15.6 36.4
27 2 1 3 31.837 63.673 0.342 5.06 12 20.9 65.5
28 0 0 6 31.874 63.748 0.343 5.05 2 25.1 15.7
29 3 0 2 33.155 66.31 0.355 4.64 12 9.9 13.5
30 1 0 6 33.748 67.497 0.361 4.47 12 10.8 15.4
31 2 0 5 34.007 68.014 0.363 4.4 12 31.1 126.1
32 2 1 -4 35.212 70.424 0.374 4.09 12 16.6 33.6
33 2 1 4 35.212 70.424 0.374 4.09 12 16.3 32.4
34 3 0 3 35.538 71.075 0.377 4.02 12 0.8 0.1
35 2 2 0 36.721 73.442 0.388 3.77 6 51.3 147.3
36 1 1 -6 37.359 74.718 0.394 3.65 6 53.1 152.4
37 1 1 6 37.359 74.718 0.394 3.65 6 53.3 153.7
38 3 1 0 38.487 76.973 0.404 3.47 12 11.8 14.3
39 2 2 -2 38.556 77.113 0.405 3.46 6 13.4 9.2
40 2 2 2 38.556 77.113 0.405 3.46 6 11.6 6.9
41 3 0 4 38.766 77.532 0.406 3.42 12 39.2 155.5
42 3 1 -1 38.941 77.882 0.408 3.4 12 14.3 20.7
43 3 1 1 38.941 77.882 0.408 3.4 12 14.4 21.0
44 2 0 6 39.115 78.23 0.41 3.37 12 1.4 0.2
45 2 1 -5 39.359 78.718 0.412 3.34 12 26.5 69.6
46 2 1 5 39.359 78.718 0.412 3.34 12 30.9 94.5
47 1 0 7 39.776 79.552 0.415 3.28 12 7.8 5.8
48 3 1 -2 40.297 80.593 0.42 3.22 12 33.9 109.6
49 3 1 2 40.297 80.593 0.42 3.22 12 33.4 106.3
50 3 1 -3 42.534 85.067 0.439 2.99 12 16.5 24.0
51 3 1 3 42.534 85.067 0.439 2.99 12 16.5 24.3
52 3 0 5 42.807 85.614 0.441 2.97 12 0.7 0.0
53 4 0 0 43.663 87.326 0.448 2.91 6 3.9 0.7
54 2 2 -4 43.936 87.872 0.45 2.89 6 23.3 23.2
55 2 2 4 43.936 87.872 0.45 2.89 6 22.6 21.8
56 4 0 1 44.107 88.214 0.452 2.88 12 13.9 16.5
57 2 1 -6 44.277 88.554 0.453 2.87 12 8.5 6.1
58 2 1 6 44.277 88.554 0.453 2.87 12 10.0 8.5
59 0 0 8 44.755 89.509 0.457 2.84 2 12.1 2.1
60 2 0 7 44.926 89.851 0.458 2.83 12 8.0 5.4
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 9.939 19.878 4.46272 19.8 1.1 1.1 5.6
2 0 0 2 10.138 20.276 4.37615 265.8 14.3 14.4 5.6
3 1 0 1 11.171 22.343 3.97572 1039.6 55.9 56.1 5.6
4 1 0 2 14.272 28.544 3.12456 1860.5 100.0 100.0 5.6
5 1 1 0 17.395 34.79 2.57655 1360.7 73.1 72.7 5.7
6 1 0 3 18.387 36.775 2.44193 209.0 11.2 11.2 5.7
7 2 0 0 20.194 40.389 2.23136 52.1 2.8 2.8 5.7
8 1 1 2 20.299 40.599 2.2203 475.4 25.6 25.3 5.7
9 0 0 4 20.612 41.224 2.18808 333.7 17.9 17.7 5.7
10 2 0 1 20.87 41.74 2.1622 162.8 8.7 8.6 5.7
11 2 0 2 22.799 45.597 1.98786 141.0 7.6 7.5 5.7
12 1 0 4 23.084 46.167 1.96464 57.2 3.1 3.0 5.7
13 2 0 3 25.76 51.52 1.77239 87.3 4.7 4.6 5.8
14 2 1 0 27.172 54.344 1.68675 20.9 1.1 1.1 5.8
15 1 1 4 27.507 55.013 1.66782 177.7 9.6 9.3 5.8
16 2 1 1 27.715 55.429 1.65627 129.9 7.0 6.8 5.8
17 1 0 5 28.209 56.417 1.62958 230.3 12.4 12.0 5.8
18 2 1 2 29.302 58.604 1.57388 355.9 19.1 18.5 5.8
19 2 0 4 29.541 59.082 1.56228 120.1 6.5 6.2 5.8
20 3 0 0 31.185 62.371 1.48757 440.8 23.7 22.8 5.8
21 2 1 3 31.837 63.673 1.46025 101.9 5.5 5.3 5.9
22 2 0 5 34.007 68.014 1.37724 126.1 6.8 6.5 5.9
23 2 1 4 35.212 70.424 1.33589 66.0 3.5 3.4 5.9
24 2 2 0 36.721 73.442 1.28828 147.3 7.9 7.5 6.0
25 1 1 6 37.359 74.718 1.2694 306.1 16.5 15.5 6.0
26 3 0 4 38.766 77.532 1.2302 155.5 8.4 7.8 6.0
27 3 1 1 38.941 77.882 1.22554 41.7 2.2 2.1 6.0
28 2 1 5 39.359 78.718 1.21461 164.1 8.8 8.2 6.0
29 3 1 2 40.297 80.593 1.19101 215.9 11.6 10.8 6.1
30 3 1 3 42.534 85.067 1.13943 48.3 2.6 2.4 6.1
31 2 2 4 43.936 87.872 1.11015 45.0 2.4 2.2 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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