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
1, f-feldspathoid, sf-leucite, s-sodalite, DF
[Na(5)KCa(2)]Al(6)Si(6)O(24)[SO(4)](1.5)
Cubic P 4(-)3n Z = 1
R =0.082
16 .3 .1990
Ref.Str.:
J. Lohn, H. Schulz (1968)
* Neues Jb. Miner., 109, 201-210
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.116 alpha = 90.0
b = 9.116 beta = 90.0
c = 9.116 gamma = 90.0
Unit cell volume (cub. angs.) = 757.55
Molar volume ( cub.cm/mol.) = 456.3
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.145 0.467 0.152 1.93 O = 0.5 , O = 0.0
2 0.152 0.467 0.145 1.93 O = 0.5 , O = 0.0
3 0.182 0.182 0.182 4.68 Na = 0.34, K = 0.1 , Ca = 0.1
4 0.231 0.231 0.231 1.88 Na = 0.29, Ca = 0.19
5 0.097 0.097 0.097 3.83 O = 0.38, O = 0.0
6 0.25 0.0 0.5 0.8 Si = 1.00
7 0.25 0.5 0.0 0.41 Al = 1.00
8 0.0 0.0 0.0 10.87 S = 0.75, S = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.145 0.467 0.152
2 2 0.152 0.467 0.145
3 3 0.182 0.182 0.182
4 4 0.231 0.231 0.231
5 5 0.097 0.097 0.097
6 6 0.25 0.0 0.5
7 7 0.25 0.5 0.0
8 8 0.0 0.0 0.0
9 1 0.855 0.533 0.152
10 2 0.848 0.533 0.145
11 3 0.818 0.818 0.182
12 4 0.769 0.769 0.231
13 5 0.903 0.903 0.097
14 6 0.75 0.0 0.5
15 7 0.75 0.5 0.0
16 1 0.855 0.467 0.848
17 2 0.848 0.467 0.855
18 3 0.818 0.182 0.818
19 4 0.769 0.231 0.769
20 5 0.903 0.097 0.903
21 1 0.145 0.533 0.848
22 2 0.152 0.533 0.855
23 3 0.182 0.818 0.818
24 4 0.231 0.769 0.769
25 5 0.097 0.903 0.903
26 1 0.967 0.645 0.652
27 2 0.967 0.652 0.645
28 3 0.682 0.682 0.682
29 4 0.731 0.731 0.731
30 5 0.597 0.597 0.597
31 6 0.5 0.75 0.0
32 7 0.0 0.75 0.5
33 8 0.5 0.5 0.5
34 1 0.033 0.355 0.652
35 2 0.033 0.348 0.645
36 3 0.318 0.318 0.682
37 4 0.269 0.269 0.731
38 5 0.403 0.403 0.597
39 6 0.5 0.25 0.0
40 7 0.0 0.25 0.5
41 1 0.967 0.355 0.348
42 2 0.967 0.348 0.355
43 3 0.682 0.318 0.318
44 4 0.731 0.269 0.269
45 5 0.597 0.403 0.403
46 1 0.033 0.645 0.348
47 2 0.033 0.652 0.355
48 3 0.318 0.682 0.318
49 4 0.269 0.731 0.269
50 5 0.403 0.597 0.403
51 1 0.467 0.152 0.145
52 1 0.152 0.145 0.467
53 2 0.467 0.145 0.152
54 2 0.145 0.152 0.467
55 6 0.0 0.5 0.25
56 7 0.5 0.0 0.25
57 1 0.533 0.152 0.855
58 1 0.152 0.855 0.533
59 2 0.533 0.145 0.848
60 2 0.145 0.848 0.533
61 6 0.0 0.5 0.75
62 7 0.5 0.0 0.75
63 1 0.467 0.848 0.855
64 1 0.848 0.855 0.467
65 2 0.467 0.855 0.848
66 2 0.855 0.848 0.467
67 1 0.533 0.848 0.145
68 1 0.848 0.145 0.533
69 2 0.533 0.855 0.152
70 2 0.855 0.152 0.533
71 1 0.645 0.652 0.967
72 1 0.652 0.967 0.645
73 2 0.652 0.645 0.967
74 2 0.645 0.967 0.652
75 1 0.355 0.652 0.033
76 1 0.652 0.033 0.355
77 2 0.348 0.645 0.033
78 2 0.645 0.033 0.348
79 1 0.355 0.348 0.967
80 1 0.348 0.967 0.355
81 2 0.348 0.355 0.967
82 2 0.355 0.967 0.348
83 1 0.645 0.348 0.033
84 1 0.348 0.033 0.645
85 2 0.652 0.355 0.033
86 2 0.355 0.033 0.652
X-ray density (g/cm cub.) = 2.29
MU (1/cm) = 109.849 Mass attenuation coefficient (cm**2/g) = 47.9
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 O ,O 3.264 13
0.0902 2
2.7112 1
2.7742 2
2.8358 1
2.7742 2
2.6207 1
2.6897 2
2.6207 1
2.7039 2
2.7723 1
2.6897 2
2.7723 1
2.7039 2
2 O ,O 3.264 13
0.0902 1
2.7742 1
2.8358 2
2.7742 1
2.7112 2
2.7039 1
2.7723 2
2.6897 1
2.7723 2
2.7039 1
2.6207 2
2.6897 1
2.6207 2
3 Na ,K ,Ca 3.228 13
2.6341 1
2.6341 2
1.3421 5
2.9357 1
2.9357 2
2.6341 1
2.6341 1
2.6341 2
2.6341 2
2.9357 1
2.9357 1
2.9357 2
2.9357 2
4 Na ,Ca 2.88 13
2.4003 1
2.4003 2
2.1158 5
2.8648 1
2.8648 2
2.4003 1
2.4003 1
2.4003 2
2.4003 2
2.8648 1
2.8648 1
2.8648 2
2.8648 2
5 O ,O 3.264 3
2.501 5
2.501 5
2.501 5
6 Si 2.1 8
1.6235 1
1.7108 2
1.6235 1
1.7108 2
1.6235 1
1.7108 2
1.6235 1
1.7108 2
7 Al 2.316 8
1.7108 1
1.6235 2
1.7108 1
1.6235 2
1.7108 1
1.6235 2
1.7108 1
1.6235 2
8 S ,S 1.98 4
1.5316 5
1.5316 5
1.5316 5
1.5316 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 0.055 277.14 6 0.0 0.0
2 1 1 0 6.863 13.726 0.078 137.1 12 51.6 762.7
3 2 0 0 9.729 19.459 0.11 67.11 6 10.5 7.8
4 2 1 0 10.891 21.782 0.123 53.12 24 3.2 2.2
5 1 1 2 11.945 23.89 0.134 43.81 24 105.1 2022.6
6 2 2 0 13.827 27.654 0.155 32.18 12 13.6 12.5
7 3 0 0 14.684 29.369 0.165 28.31 6 0.0 0.0
8 3 1 0 15.498 30.996 0.173 25.21 24 54.0 308.0
9 2 2 2 17.02 34.04 0.19 20.59 8 142.2 580.0
10 3 2 0 17.738 35.475 0.198 18.81 24 1.6 0.2
11 3 2 1 18.431 36.862 0.205 17.3 48 33.3 160.5
12 4 0 0 19.754 39.509 0.219 14.84 6 98.9 151.6
13 4 1 0 20.389 40.778 0.226 13.83 24 0.0 0.0
14 1 1 4 21.008 42.015 0.233 12.94 24 66.1 236.1
15 3 3 0 21.008 42.015 0.233 12.94 12 97.7 258.0
16 4 2 0 22.203 44.405 0.245 11.42 24 12.2 7.1
17 4 2 1 22.781 45.563 0.251 10.78 48 0.8 0.1
18 3 3 2 23.349 46.698 0.257 10.2 24 43.0 78.9
19 2 2 4 24.453 48.907 0.269 9.18 24 23.4 21.0
20 4 3 0 24.992 49.984 0.274 8.74 24 0.0 0.0
21 5 0 0 24.992 49.984 0.274 8.74 6 0.0 0.0
22 4 3 1 25.522 51.044 0.28 8.33 48 47.6 157.5
23 5 1 0 25.522 51.044 0.28 8.33 24 31.2 34.0
24 4 3 2 27.067 54.134 0.295 7.29 48 0.5 0.0
25 5 2 0 27.067 54.134 0.295 7.29 24 0.5 0.0
26 5 2 1 27.569 55.137 0.3 6.99 48 33.6 66.0
27 4 4 0 28.554 57.108 0.31 6.45 12 113.7 174.3
28 3 3 4 29.518 59.037 0.32 5.99 24 45.8 52.5
29 5 3 0 29.518 59.037 0.32 5.99 24 33.2 27.6
30 5 3 1 29.993 59.986 0.324 5.78 48 0.0 0.0
31 4 4 2 30.463 60.926 0.329 5.58 24 52.3 63.8
32 6 0 0 30.463 60.926 0.329 5.58 6 70.2 28.8
33 6 1 0 30.929 61.858 0.334 5.39 24 0.3 0.0
34 1 1 6 31.391 62.782 0.338 5.22 24 14.6 4.7
35 5 3 2 31.391 62.782 0.338 5.22 48 47.3 97.8
36 6 2 0 32.304 64.608 0.347 4.9 24 10.8 2.4
37 5 4 0 32.755 65.51 0.351 4.76 24 0.0 0.0
38 6 2 1 32.755 65.51 0.351 4.76 48 0.0 0.0
39 5 4 1 33.203 66.406 0.355 4.62 48 17.7 12.1
40 2 2 6 34.09 68.18 0.364 4.37 24 100.2 183.7
41 5 4 2 34.529 69.059 0.368 4.26 48 0.2 0.0
42 6 3 0 34.529 69.059 0.368 4.26 24 0.2 0.0
43 6 3 1 34.966 69.932 0.372 4.15 48 42.2 61.9
44 4 4 4 35.832 71.665 0.38 3.96 8 127.8 90.1
45 6 3 2 36.262 72.525 0.384 3.86 48 0.0 0.0
46 7 0 0 36.262 72.525 0.384 3.86 6 0.0 0.0
47 5 4 3 36.69 73.38 0.388 3.78 48 37.3 44.1
48 5 5 0 36.69 73.38 0.388 3.78 12 0.4 0.0
49 7 1 0 36.69 73.38 0.388 3.78 24 37.4 22.1
50 6 4 0 37.54 75.081 0.396 3.62 24 9.0 1.2
51 6 4 1 37.963 75.926 0.399 3.55 48 0.1 0.0
52 7 2 0 37.963 75.926 0.399 3.55 24 0.1 0.0
53 3 3 6 38.384 76.768 0.403 3.48 24 62.6 57.1
54 5 5 2 38.384 76.768 0.403 3.48 24 33.4 16.2
55 7 2 1 38.384 76.768 0.403 3.48 48 47.4 65.4
56 6 4 2 39.222 78.443 0.41 3.36 48 20.3 11.5
57 7 3 0 40.054 80.109 0.418 3.25 24 41.8 23.8
58 7 3 1 40.469 80.938 0.421 3.2 48 0.0 0.0
59 6 4 3 41.296 82.592 0.428 3.11 48 0.1 0.0
60 6 5 0 41.296 82.592 0.428 3.11 24 0.1 0.0
61 6 5 1 41.708 83.416 0.432 3.07 48 31.8 25.9
62 7 3 2 41.708 83.416 0.432 3.07 48 11.2 3.2
63 8 0 0 42.53 85.061 0.439 2.99 6 84.4 22.3
64 6 5 2 42.941 85.881 0.442 2.96 48 0.0 0.0
65 7 4 0 42.941 85.881 0.442 2.96 24 0.0 0.0
66 8 1 0 42.941 85.881 0.442 2.96 24 0.0 0.0
67 1 1 8 43.351 86.701 0.446 2.93 24 35.6 15.5
68 5 5 4 43.351 86.701 0.446 2.93 24 22.8 6.4
69 7 4 1 43.351 86.701 0.446 2.93 48 15.5 5.8
70 4 4 6 44.17 88.339 0.452 2.87 24 5.5 0.4
71 8 2 0 44.17 88.339 0.452 2.87 24 25.6 7.9
72 7 4 2 44.579 89.158 0.456 2.85 48 0.0 0.0
73 8 2 1 44.579 89.158 0.456 2.85 48 0.0 0.0
74 6 5 3 44.988 89.976 0.459 2.83 48 25.1 14.9
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 1 0 6.863 13.726 6.44599 762.7 37.7 38.0 5.6
2 1 1 2 11.945 23.89 3.72159 2022.6 100.0 100.0 5.6
3 3 1 0 15.498 30.996 2.88273 308.0 15.2 15.1 5.6
4 2 2 2 17.02 34.04 2.63156 580.0 28.7 28.4 5.7
5 3 2 1 18.431 36.862 2.43635 160.5 7.9 7.8 5.7
6 4 0 0 19.754 39.509 2.279 151.6 7.5 7.4 5.7
7 3 3 0 21.008 42.015 2.14866 494.1 24.4 24.0 5.7
8 3 3 2 23.349 46.698 1.94354 78.9 3.9 3.8 5.7
9 2 2 4 24.453 48.907 1.8608 21.0 1.0 1.0 5.7
10 4 3 1 25.522 51.044 1.78779 191.5 9.5 9.2 5.8
11 5 2 1 27.569 55.137 1.66435 66.0 3.3 3.2 5.8
12 4 4 0 28.554 57.108 1.6115 174.3 8.6 8.3 5.8
13 3 3 4 29.518 59.037 1.56338 80.0 4.0 3.8 5.8
14 4 4 2 30.463 60.926 1.51933 92.6 4.6 4.4 5.8
15 5 3 2 31.391 62.782 1.47881 102.5 5.1 4.9 5.9
16 2 2 6 34.09 68.18 1.37429 183.7 9.1 8.6 5.9
17 6 3 1 34.966 69.932 1.34408 61.9 3.1 2.9 5.9
18 4 4 4 35.832 71.665 1.31578 90.1 4.5 4.2 5.9
19 5 4 3 36.69 73.38 1.2892 66.2 3.3 3.1 6.0
20 7 2 1 38.384 76.768 1.24053 138.7 6.9 6.4 6.0
21 7 3 0 40.054 80.109 1.19699 23.8 1.2 1.1 6.0
22 6 5 1 41.708 83.416 1.15773 29.1 1.4 1.3 6.1
23 8 0 0 42.53 85.061 1.1395 22.3 1.1 1.0 6.1
24 1 1 8 43.351 86.701 1.1221 27.7 1.4 1.3 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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