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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GEHLENITE
2, t-melilite, Al, g-melilite
Ca(2)Al(Al,Si)(2)O(7)
Tetragonal P 4(-)2(1)m Z = 2
P4(-)2(1)m
4 .5 .1988
Ref.Str.:
Korczak P., Raaz F. (1967)
*An. Oesterr. Akad. Wiss. Math.-Naturwiss., 383-387
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.694 alpha = 90.0
b = 7.694 beta = 90.0
c = 5.072 gamma = 90.0
Unit cell volume (cub. angs.) = 300.25
Molar volume ( cub.cm/mol.) = 90.43
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1614 0.6614 0.5109 1.37 Ca = 1.00
2 0.0 0.0 0.0 0.76 Al = 1.00
3 0.0 0.5 0.183 1.16 O = 1.00
4 0.357 0.857 0.271 1.68 O = 1.00
5 0.091 0.166 0.186 1.46 O = 1.00
6 0.358 0.858 0.958 1.0 Al = 0.25, Si = 0.75
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1614 0.6614 0.5109
2 2 0.0 0.0 0.0
3 3 0.0 0.5 0.183
4 4 0.357 0.857 0.271
5 5 0.091 0.166 0.186
6 6 0.358 0.858 0.958
7 1 0.6614 0.8386 0.4891
8 1 0.8386 0.3386 0.5109
9 1 0.3386 0.1614 0.4891
10 3 0.5 0.0 0.817
11 4 0.857 0.643 0.729
12 4 0.643 0.143 0.271
13 4 0.143 0.357 0.729
14 5 0.166 0.909 0.814
15 5 0.909 0.834 0.186
16 5 0.834 0.091 0.814
17 6 0.858 0.642 0.042
18 6 0.642 0.142 0.958
19 6 0.142 0.358 0.042
20 2 0.5 0.5 0.0
21 5 0.409 0.666 0.814
22 5 0.334 0.409 0.186
23 5 0.591 0.334 0.814
24 5 0.666 0.591 0.186
X-ray density (g/cm cub.) = 3.04
MU (1/cm) = 207.811 Mass attenuation coefficient (cm**2/g) = 68.402
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 8
2.4187 3
2.4516 4
2.594 4
2.594 4
2.4482 5
2.8723 5
2.4482 5
2.8723 5
2 Al 2.316 4
1.7354 5
1.7354 5
1.7354 5
1.7354 5
3 O 3.264 8
2.6635 5
3.1765 4
2.7791 4
3.1765 4
2.7791 4
2.6635 5
2.6635 5
2.6635 5
4 O 3.264 9
3.1665 5
3.1765 3
2.7791 3
3.112 4
3.1472 5
2.7735 5
3.1472 5
2.7735 5
3.1665 5
5 O 3.264 8
2.6635 3
3.1665 4
3.1472 4
2.7735 4
2.7934 5
2.9131 5
2.7934 5
2.6441 5
6 Al ,Si 2.316 4
1.5876 4
1.7026 3
1.694 5
1.694 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 1 0 8.139 16.279 0.092 96.83 4 17.3 128.0
2 0 0 1 8.735 17.471 0.099 83.78 2 24.2 108.9
3 1 0 1 10.48 20.961 0.118 57.54 8 9.3 44.4
4 2 0 0 11.55 23.101 0.13 47.0 4 11.8 29.0
5 1 1 1 11.983 23.967 0.135 43.51 8 31.7 388.1
6 2 1 0 12.936 25.872 0.145 37.05 8 12.0 47.7
7 2 0 1 14.555 29.11 0.163 28.85 8 42.9 471.0
8 2 1 1 15.695 31.39 0.176 24.54 16 74.6 2421.9
9 2 2 0 16.449 32.899 0.184 22.17 4 35.1 121.5
10 0 0 2 17.682 35.365 0.197 18.94 2 48.5 99.0
11 3 1 0 18.457 36.914 0.206 17.24 8 49.6 376.7
12 1 0 2 18.652 37.303 0.208 16.85 8 31.9 152.4
13 2 2 1 18.743 37.486 0.209 16.67 8 38.6 220.9
14 1 1 2 19.58 39.159 0.218 15.13 8 23.6 74.7
15 3 0 1 19.667 39.334 0.218 14.98 8 37.9 191.2
16 3 1 1 20.557 41.113 0.228 13.58 16 12.8 39.7
17 3 2 0 21.16 42.319 0.234 12.73 8 2.6 0.8
18 2 0 2 21.334 42.667 0.236 12.5 8 12.9 18.6
19 2 1 2 22.168 44.336 0.245 11.46 16 32.6 216.4
20 3 2 1 23.055 46.11 0.254 10.49 16 17.3 55.6
21 4 0 0 23.607 47.214 0.26 9.95 4 69.5 212.9
22 4 1 0 24.38 48.759 0.268 9.24 8 33.8 93.6
23 2 2 2 24.536 49.071 0.27 9.11 8 24.9 50.0
24 3 3 0 25.135 50.27 0.276 8.62 4 71.6 196.2
25 3 0 2 25.287 50.575 0.277 8.51 8 8.4 5.4
26 4 0 1 25.359 50.718 0.278 8.45 8 13.2 13.0
27 3 1 2 26.023 52.046 0.285 7.97 16 63.0 561.3
28 4 1 1 26.093 52.186 0.286 7.92 16 34.0 162.2
29 4 2 0 26.598 53.196 0.291 7.58 8 45.6 140.0
30 3 3 1 26.813 53.626 0.293 7.44 8 34.6 78.9
31 0 0 3 27.104 54.208 0.296 7.26 2 34.7 19.4
32 1 0 3 27.806 55.612 0.303 6.85 8 13.2 10.6
33 3 2 2 28.148 56.297 0.306 6.67 16 19.6 45.3
34 4 2 1 28.215 56.43 0.307 6.63 16 12.7 18.9
35 1 1 3 28.496 56.992 0.31 6.48 8 25.0 36.1
36 2 0 3 29.846 59.691 0.323 5.84 8 20.8 22.4
37 4 3 0 30.038 60.076 0.325 5.76 8 6.5 2.2
38 4 0 2 30.173 60.346 0.326 5.7 8 15.4 12.0
39 2 1 3 30.506 61.013 0.33 5.56 16 44.8 197.9
40 5 1 0 30.696 61.392 0.331 5.49 8 5.6 1.5
41 4 1 2 30.83 61.66 0.333 5.43 16 14.6 20.4
42 3 3 2 31.478 62.957 0.339 5.19 8 32.1 47.5
43 4 3 1 31.541 63.081 0.34 5.17 16 7.1 4.6
44 5 0 1 31.541 63.081 0.34 5.17 8 10.7 5.3
45 5 1 1 32.181 64.362 0.346 4.95 16 21.9 42.2
46 2 2 3 32.441 64.882 0.348 4.86 8 42.5 77.8
47 5 2 0 32.625 65.249 0.35 4.8 8 18.4 14.4
48 4 2 2 32.754 65.508 0.351 4.76 16 21.1 37.6
49 3 0 3 33.072 66.144 0.354 4.66 8 24.9 25.6
50 3 1 3 33.697 67.394 0.36 4.48 16 24.4 47.5
51 5 2 1 34.064 68.127 0.364 4.38 16 58.5 266.0
52 4 4 0 34.495 68.99 0.368 4.27 4 70.4 94.0
53 3 2 3 35.54 71.08 0.377 4.02 16 21.2 32.1
54 5 3 0 35.716 71.431 0.379 3.98 8 20.9 15.5
55 4 3 2 35.839 71.679 0.38 3.95 16 16.5 19.0
56 5 0 2 35.839 71.679 0.38 3.95 8 9.0 2.9
57 4 4 1 35.898 71.796 0.381 3.94 8 28.3 28.0
58 5 1 2 36.442 72.885 0.386 3.83 16 16.2 17.9
59 6 0 0 36.919 73.838 0.39 3.74 4 72.3 86.6
60 5 3 1 37.099 74.198 0.392 3.7 16 7.5 3.7
61 4 0 3 37.343 74.686 0.394 3.66 8 18.5 11.1
62 0 0 4 37.407 74.814 0.394 3.65 2 63.5 32.6
63 6 1 0 37.515 75.03 0.395 3.63 8 18.4 10.9
64 4 1 3 37.937 75.873 0.399 3.55 16 40.9 105.5
65 1 0 4 38.001 76.001 0.4 3.54 8 7.0 1.6
66 5 2 2 38.229 76.458 0.402 3.51 16 22.6 31.7
67 6 0 1 38.286 76.572 0.402 3.5 8 3.2 0.3
68 3 3 3 38.527 77.055 0.404 3.46 8 29.0 25.9
69 1 1 4 38.591 77.182 0.405 3.45 8 6.2 1.2
70 6 1 1 38.875 77.75 0.407 3.41 16 24.5 36.2
71 6 2 0 39.285 78.57 0.411 3.35 8 7.3 1.6
72 4 2 3 39.701 79.401 0.415 3.29 16 15.5 14.1
73 2 0 4 39.764 79.528 0.415 3.28 8 5.9 1.0
74 5 4 0 39.87 79.74 0.416 3.27 8 13.3 5.1
75 4 4 2 39.989 79.978 0.417 3.26 8 27.6 22.0
76 2 1 4 40.347 80.693 0.42 3.21 16 8.5 4.1
77 6 2 1 40.627 81.255 0.423 3.18 16 27.3 42.1
78 5 3 2 41.152 82.303 0.427 3.12 16 20.1 22.4
79 5 4 1 41.208 82.415 0.428 3.12 16 31.3 54.3
80 2 2 4 42.085 84.17 0.435 3.03 8 28.4 21.6
81 6 3 0 42.19 84.379 0.436 3.02 8 10.3 2.8
82 6 0 2 42.308 84.616 0.437 3.01 8 43.6 50.7
83 4 3 3 42.599 85.199 0.439 2.99 16 20.3 21.9
84 5 0 3 42.599 85.199 0.439 2.99 8 4.8 0.6
85 3 0 4 42.662 85.323 0.44 2.98 8 33.5 29.6
86 6 1 2 42.884 85.768 0.442 2.96 16 18.3 17.7
87 5 1 3 43.175 86.35 0.444 2.94 16 32.3 54.5
88 3 1 4 43.237 86.475 0.445 2.94 16 36.5 69.5
89 6 3 1 43.515 87.03 0.447 2.92 16 8.1 3.4
90 6 2 2 44.609 89.218 0.456 2.85 16 12.8 8.2
91 5 2 3 44.899 89.799 0.458 2.83 16 32.4 53.0
92 3 2 4 44.961 89.923 0.459 2.83 16 5.6 1.6
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 8.139 16.279 5.44048 128.0 5.3 5.3 5.6
2 0 0 1 8.735 17.471 5.072 108.9 4.5 4.5 5.6
3 1 0 1 10.48 20.961 4.23467 44.4 1.8 1.8 5.6
4 2 0 0 11.55 23.101 3.847 29.0 1.2 1.2 5.6
5 1 1 1 11.983 23.967 3.70988 388.1 16.0 16.1 5.6
6 2 1 0 12.936 25.872 3.44086 47.7 2.0 2.0 5.6
7 2 0 1 14.555 29.11 3.06508 471.0 19.4 19.5 5.6
8 2 1 1 15.695 31.39 2.84745 2421.9 100.0 100.0 5.6
9 2 2 0 16.449 32.899 2.72024 121.5 5.0 5.0 5.6
10 0 0 2 17.682 35.365 2.536 99.0 4.1 4.1 5.7
11 3 1 0 18.457 36.914 2.43306 376.7 15.6 15.5 5.7
12 1 0 2 18.652 37.303 2.40854 152.4 6.3 6.3 5.7
13 2 2 1 18.743 37.486 2.39723 220.9 9.1 9.1 5.7
14 1 1 2 19.58 39.159 2.29855 74.7 3.1 3.1 5.7
15 3 0 1 19.667 39.334 2.28871 191.2 7.9 7.8 5.7
16 3 1 1 20.557 41.113 2.19371 39.7 1.6 1.6 5.7
17 2 1 2 22.168 44.336 2.04144 216.4 8.9 8.8 5.7
18 3 2 1 23.055 46.11 1.96694 55.6 2.3 2.3 5.7
19 4 0 0 23.607 47.214 1.9235 212.9 8.8 8.7 5.7
20 4 1 0 24.38 48.759 1.86607 93.6 3.9 3.8 5.7
21 2 2 2 24.536 49.071 1.85494 50.0 2.1 2.0 5.7
22 3 3 0 25.135 50.27 1.81349 196.2 8.1 7.9 5.8
23 3 1 2 26.023 52.046 1.7557 561.3 23.2 22.7 5.8
24 4 1 1 26.093 52.186 1.7513 162.2 6.7 6.6 5.8
25 4 2 0 26.598 53.196 1.72043 140.0 5.8 5.7 5.8
26 3 3 1 26.813 53.626 1.70762 78.9 3.3 3.2 5.8
27 3 2 2 28.148 56.297 1.63279 45.3 1.9 1.8 5.8
28 1 1 3 28.496 56.992 1.61451 36.1 1.5 1.4 5.8
29 2 1 3 30.506 61.013 1.51739 197.9 8.2 7.9 5.8
30 3 3 2 31.478 62.957 1.47513 47.5 2.0 1.9 5.9
31 5 1 1 32.181 64.362 1.44627 42.2 1.7 1.7 5.9
32 2 2 3 32.441 64.882 1.43593 77.8 3.2 3.1 5.9
33 4 2 2 32.754 65.508 1.42373 37.6 1.6 1.5 5.9
34 3 0 3 33.072 66.144 1.41156 25.6 1.1 1.0 5.9
35 3 1 3 33.697 67.394 1.38838 47.5 2.0 1.9 5.9
36 5 2 1 34.064 68.127 1.37522 266.0 11.0 10.5 5.9
37 4 4 0 34.495 68.99 1.36012 94.0 3.9 3.7 5.9
38 3 2 3 35.54 71.08 1.32517 32.1 1.3 1.3 5.9
39 4 4 1 35.898 71.796 1.3137 28.0 1.2 1.1 5.9
40 6 0 0 36.919 73.838 1.28233 86.6 3.6 3.4 6.0
41 0 0 4 37.407 74.814 1.268 32.6 1.3 1.3 6.0
42 4 1 3 37.937 75.873 1.25292 105.5 4.4 4.1 6.0
43 5 2 2 38.229 76.458 1.24478 31.7 1.3 1.2 6.0
44 3 3 3 38.527 77.055 1.23663 25.9 1.1 1.0 6.0
45 6 1 1 38.875 77.75 1.2273 36.2 1.5 1.4 6.0
46 6 2 1 40.627 81.255 1.18298 42.1 1.7 1.6 6.1
47 5 4 1 41.208 82.415 1.16924 54.3 2.2 2.1 6.1
48 6 0 2 42.308 84.616 1.14435 50.7 2.1 1.9 6.1
49 3 0 4 42.662 85.323 1.13666 29.6 1.2 1.1 6.1
50 5 1 3 43.175 86.35 1.12576 54.5 2.3 2.1 6.1
51 3 1 4 43.237 86.475 1.12446 69.5 2.9 2.6 6.1
52 5 2 3 44.899 89.799 1.09126 53.0 2.2 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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