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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HAUYNE
2, at 293'K, f-feldspathoid, sf-leucite, s-sodalite, DF
Na(4.5)KCa(2)]Al(6)Si(6)O(24)[SO(4)](1.5)
Cubic P 4(-)3n Z = 1
R =0.036 NR =329
4 .4 .1992
Ref.Str.:
Hassan I., Grundy D. (1991)
* Canad. Mineral., 29, 123-130
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.1164 alpha = 90.0
b = 9.1164 beta = 90.0
c = 9.1164 gamma = 90.0
Unit cell volume (cub. angs.) = 757.65
Molar volume ( cub.cm/mol.) = 456.36
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1443 0.1559 0.4681 2.3 O = 1.00
2 0.6636 0.6636 0.6636 1.9 K = 0.2 , K = 0.0
3 0.7008 0.7008 0.7008 3.2 Ca = 0.3 , Ca = 0.0
4 0.7374 0.7374 0.7374 1.7 Na = 0.54, Na = 0.0
5 0.5972 0.5972 0.5972 16.3 O = 0.75, O = 0.0
6 0.25 0.5 0.0 0.9 Si = 1.00
7 0.25 0.0 0.5 0.9 Al = 1.00
8 0.4657 0.4657 0.4657 5.0 S = 0.19, S = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1443 0.1559 0.4681
2 2 0.6636 0.6636 0.6636
3 3 0.7008 0.7008 0.7008
4 4 0.7374 0.7374 0.7374
5 5 0.5972 0.5972 0.5972
6 6 0.25 0.5 0.0
7 7 0.25 0.0 0.5
8 8 0.4657 0.4657 0.4657
9 1 0.8557 0.8441 0.4681
10 2 0.3364 0.3364 0.6636
11 3 0.2992 0.2992 0.7008
12 4 0.2626 0.2626 0.7374
13 5 0.4028 0.4028 0.5972
14 6 0.75 0.5 0.0
15 7 0.75 0.0 0.5
16 8 0.5343 0.5343 0.4657
17 1 0.8557 0.1559 0.5319
18 2 0.3364 0.6636 0.3364
19 3 0.2992 0.7008 0.2992
20 4 0.2626 0.7374 0.2626
21 5 0.4028 0.5972 0.4028
22 8 0.5343 0.4657 0.5343
23 1 0.1443 0.8441 0.5319
24 2 0.6636 0.3364 0.3364
25 3 0.7008 0.2992 0.2992
26 4 0.7374 0.2626 0.2626
27 5 0.5972 0.4028 0.4028
28 8 0.4657 0.5343 0.5343
29 1 0.6559 0.6443 0.9681
30 2 0.1636 0.1636 0.1636
31 3 0.2008 0.2008 0.2008
32 4 0.2374 0.2374 0.2374
33 5 0.0972 0.0972 0.0972
34 6 0.0 0.75 0.5
35 7 0.5 0.75 0.0
36 8 0.9657 0.9657 0.9657
37 1 0.3441 0.3557 0.9681
38 2 0.8364 0.8364 0.1636
39 3 0.7992 0.7992 0.2008
40 4 0.7626 0.7626 0.2374
41 5 0.9028 0.9028 0.0972
42 6 0.0 0.25 0.5
43 7 0.5 0.25 0.0
44 8 0.0343 0.0343 0.9657
45 1 0.6559 0.3557 0.0319
46 2 0.1636 0.8364 0.8364
47 3 0.2008 0.7992 0.7992
48 4 0.2374 0.7626 0.7626
49 5 0.0972 0.9028 0.9028
50 8 0.9657 0.0343 0.0343
51 1 0.3441 0.6443 0.0319
52 2 0.8364 0.1636 0.8364
53 3 0.7992 0.2008 0.7992
54 4 0.7626 0.2374 0.7626
55 5 0.9028 0.0972 0.9028
56 8 0.0343 0.9657 0.0343
57 1 0.1559 0.4681 0.1443
58 1 0.4681 0.1443 0.1559
59 6 0.5 0.0 0.25
60 7 0.0 0.5 0.25
61 1 0.8441 0.4681 0.8557
62 1 0.4681 0.8557 0.8441
63 6 0.5 0.0 0.75
64 7 0.0 0.5 0.75
65 1 0.1559 0.5319 0.8557
66 1 0.5319 0.8557 0.1559
67 1 0.8441 0.5319 0.1443
68 1 0.5319 0.1443 0.8441
69 1 0.6443 0.9681 0.6559
70 1 0.9681 0.6559 0.6443
71 1 0.3557 0.9681 0.3441
72 1 0.9681 0.3441 0.3557
73 1 0.3557 0.0319 0.6559
74 1 0.0319 0.6559 0.3557
75 1 0.6443 0.0319 0.3441
76 1 0.0319 0.3441 0.6443
X-ray density (g/cm cub.) = 2.45
MU (1/cm) = 121.511 Mass attenuation coefficient (cm**2/g) = 49.643
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 O 3.264 6
2.6945 1
2.9014 1
2.8148 1
2.564 1
2.8148 1
2.564 1
2 K ,K 3.228 7
1.0485 5
2.9918 1
2.7824 1
2.9918 1
2.9918 1
2.7824 1
2.7824 1
3 Ca ,Ca 2.88 7
1.6359 5
2.8637 1
2.5241 1
2.8637 1
2.8637 1
2.5241 1
2.5241 1
4 Na ,Na 2.808 4
2.2138 5
2.3866 1
2.3866 1
2.3866 1
5 O ,O 3.264 3
2.5063 5
2.5063 5
2.5063 5
6 Si 2.1 4
1.5972 1
1.5972 1
1.5972 1
1.5972 1
7 Al 2.316 4
1.7416 1
1.7416 1
1.7416 1
1.7416 1
8 S ,S 1.98 3
1.4473 5
1.4473 5
1.4473 5
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 4.847 9.694 0.055 277.16 6 0.0 0.0
2 1 1 0 6.863 13.726 0.078 137.11 12 37.2 396.9
3 2 0 0 9.729 19.458 0.11 67.12 6 7.8 4.3
4 2 1 0 10.891 21.781 0.123 53.13 24 11.2 28.0
5 1 1 2 11.945 23.889 0.134 43.81 24 109.6 2198.4
6 2 2 0 13.827 27.653 0.155 32.18 12 18.1 22.1
7 3 0 0 14.684 29.367 0.165 28.31 6 0.0 0.0
8 3 1 0 15.497 30.995 0.173 25.22 24 57.5 348.5
9 2 2 2 17.019 34.039 0.19 20.59 8 144.9 602.8
10 3 2 0 17.737 35.474 0.198 18.82 24 3.6 1.0
11 3 2 1 18.43 36.86 0.205 17.3 48 32.4 152.2
12 4 0 0 19.754 39.507 0.219 14.84 6 99.5 153.6
13 4 1 0 20.388 40.776 0.226 13.83 24 3.4 0.7
14 1 1 4 21.007 42.013 0.233 12.94 24 67.0 242.6
15 3 3 0 21.007 42.013 0.233 12.94 12 101.3 277.7
16 4 2 0 22.202 44.403 0.245 11.43 24 17.0 13.7
17 4 2 1 22.78 45.561 0.251 10.78 48 1.4 0.2
18 3 3 2 23.348 46.696 0.257 10.2 24 38.2 62.4
19 2 2 4 24.452 48.904 0.269 9.18 24 28.9 32.0
20 4 3 0 24.991 49.981 0.274 8.74 24 1.8 0.1
21 5 0 0 24.991 49.981 0.274 8.74 6 0.0 0.0
22 4 3 1 25.521 51.041 0.28 8.33 48 45.8 146.2
23 5 1 0 25.521 51.041 0.28 8.33 24 30.9 33.3
24 4 3 2 27.066 54.132 0.295 7.29 48 6.3 2.4
25 5 2 0 27.066 54.132 0.295 7.29 24 3.6 0.4
26 5 2 1 27.567 55.135 0.3 6.99 48 30.9 55.7
27 4 4 0 28.553 57.106 0.31 6.45 12 114.0 175.3
28 3 3 4 29.517 59.034 0.32 5.99 24 48.8 59.6
29 5 3 0 29.517 59.034 0.32 5.99 24 36.9 34.1
30 5 3 1 29.992 59.983 0.324 5.78 48 7.3 2.5
31 4 4 2 30.462 60.924 0.329 5.58 24 45.4 48.1
32 6 0 0 30.462 60.924 0.329 5.58 6 71.8 30.0
33 6 1 0 30.928 61.855 0.334 5.4 24 3.4 0.3
34 1 1 6 31.39 62.779 0.338 5.22 24 15.9 5.5
35 5 3 2 31.39 62.779 0.338 5.22 48 45.5 90.3
36 6 2 0 32.302 64.605 0.347 4.9 24 9.4 1.8
37 5 4 0 32.753 65.507 0.351 4.76 24 6.7 0.9
38 6 2 1 32.753 65.507 0.351 4.76 48 3.8 0.6
39 5 4 1 33.201 66.403 0.355 4.62 48 18.5 13.2
40 2 2 6 34.088 68.176 0.364 4.38 24 100.3 184.1
41 5 4 2 34.528 69.055 0.368 4.26 48 3.0 0.3
42 6 3 0 34.528 69.055 0.368 4.26 24 1.6 0.0
43 6 3 1 34.964 69.929 0.372 4.15 48 38.1 50.5
44 4 4 4 35.831 71.661 0.38 3.96 8 124.4 85.3
45 6 3 2 36.26 72.521 0.384 3.86 48 1.7 0.1
46 7 0 0 36.26 72.521 0.384 3.86 6 0.0 0.0
47 5 4 3 36.688 73.377 0.388 3.78 48 36.1 41.1
48 5 5 0 36.688 73.377 0.388 3.78 12 3.3 0.1
49 7 1 0 36.688 73.377 0.388 3.78 24 35.1 19.5
50 6 4 0 37.538 75.077 0.396 3.62 24 0.2 0.0
51 6 4 1 37.961 75.922 0.399 3.55 48 4.4 0.6
52 7 2 0 37.961 75.922 0.399 3.55 24 4.6 0.3
53 3 3 6 38.382 76.764 0.403 3.48 24 64.6 60.7
54 5 5 2 38.382 76.764 0.403 3.48 24 26.0 9.8
55 7 2 1 38.382 76.764 0.403 3.48 48 45.0 59.0
56 6 4 2 39.22 78.439 0.41 3.36 48 17.8 8.9
57 7 3 0 40.052 80.105 0.418 3.25 24 42.1 24.1
58 7 3 1 40.467 80.934 0.421 3.2 48 3.2 0.3
59 6 4 3 41.294 82.587 0.428 3.11 48 4.2 0.5
60 6 5 0 41.294 82.587 0.428 3.11 24 1.9 0.0
61 6 5 1 41.706 83.412 0.432 3.07 48 27.7 19.7
62 7 3 2 41.706 83.412 0.432 3.07 48 9.6 2.4
63 8 0 0 42.528 85.056 0.439 2.99 6 75.8 18.0
64 6 5 2 42.938 85.877 0.442 2.96 48 2.1 0.1
65 7 4 0 42.938 85.877 0.442 2.96 24 0.3 0.0
66 8 1 0 42.938 85.877 0.442 2.96 24 5.9 0.4
67 1 1 8 43.348 86.697 0.446 2.93 24 32.8 13.2
68 5 5 4 43.348 86.697 0.446 2.93 24 19.9 4.8
69 7 4 1 43.348 86.697 0.446 2.93 48 19.9 9.7
70 4 4 6 44.167 88.334 0.452 2.87 24 5.9 0.4
71 8 2 0 44.167 88.334 0.452 2.87 24 20.9 5.3
72 7 4 2 44.576 89.153 0.456 2.85 48 2.9 0.2
73 8 2 1 44.576 89.153 0.456 2.85 48 1.7 0.1
74 6 5 3 44.985 89.971 0.459 2.83 48 22.6 12.1
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 1 0 6.863 13.726 6.44627 396.9 18.1 18.2 5.6
2 2 1 0 10.891 21.781 4.07698 28.0 1.3 1.3 5.6
3 1 1 2 11.945 23.889 3.72175 2198.4 100.0 100.0 5.6
4 2 2 0 13.827 27.653 3.22313 22.1 1.0 1.0 5.6
5 3 1 0 15.497 30.995 2.88286 348.5 15.9 15.8 5.6
6 2 2 2 17.019 34.039 2.63168 602.8 27.4 27.2 5.7
7 3 2 1 18.43 36.86 2.43646 152.2 6.9 6.8 5.7
8 4 0 0 19.754 39.507 2.2791 153.6 7.0 6.9 5.7
9 3 3 0 21.007 42.013 2.14876 520.3 23.7 23.3 5.7
10 3 3 2 23.348 46.696 1.94362 62.4 2.8 2.8 5.7
11 2 2 4 24.452 48.904 1.86088 32.0 1.5 1.4 5.7
12 4 3 1 25.521 51.041 1.78787 179.5 8.2 8.0 5.8
13 5 2 1 27.567 55.135 1.66442 55.7 2.5 2.5 5.8
14 4 4 0 28.553 57.106 1.61157 175.3 8.0 7.7 5.8
15 3 3 4 29.517 59.034 1.56345 93.8 4.3 4.1 5.8
16 4 4 2 30.462 60.924 1.5194 78.1 3.6 3.4 5.8
17 5 3 2 31.39 62.779 1.47888 95.8 4.4 4.2 5.9
18 2 2 6 34.088 68.176 1.37435 184.1 8.4 8.0 5.9
19 6 3 1 34.964 69.929 1.34414 50.5 2.3 2.2 5.9
20 4 4 4 35.831 71.661 1.31584 85.3 3.9 3.7 5.9
21 5 4 3 36.688 73.377 1.28925 60.7 2.8 2.6 6.0
22 3 3 6 38.382 76.764 1.24058 129.5 5.9 5.5 6.0
23 7 3 0 40.052 80.105 1.19704 24.1 1.1 1.0 6.0
24 6 5 1 41.706 83.412 1.15778 22.1 1.0 0.9 6.1
25 1 1 8 43.348 86.697 1.12215 27.7 1.3 1.1 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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