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
1, t-melilite, Ga, analogue
Ca(2)Ga(Ga,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 = 7.797 alpha = 90.0
b = 7.797 beta = 90.0
c = 5.132 gamma = 90.0
Unit cell volume (cub. angs.) = 311.99
Molar volume ( cub.cm/mol.) = 93.96
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.162 0.662 0.512 1.21 Ca = 1.00
2 0.0 0.0 0.0 1.46 Ga = 1.00
3 0.0 0.5 0.188 1.73 O = 1.00
4 0.363 0.863 0.278 2.01 O = 1.00
5 0.091 0.165 0.208 1.82 O = 1.00
6 0.359 0.859 0.963 1.13 Ga = 0.9 , Si = 0.1
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.162 0.662 0.512
2 2 0.0 0.0 0.0
3 3 0.0 0.5 0.188
4 4 0.363 0.863 0.278
5 5 0.091 0.165 0.208
6 6 0.359 0.859 0.963
7 1 0.662 0.838 0.488
8 1 0.838 0.338 0.512
9 1 0.338 0.162 0.488
10 3 0.5 0.0 0.812
11 4 0.863 0.637 0.722
12 4 0.637 0.137 0.278
13 4 0.137 0.363 0.722
14 5 0.165 0.909 0.792
15 5 0.909 0.835 0.208
16 5 0.835 0.091 0.792
17 6 0.859 0.641 0.037
18 6 0.641 0.141 0.963
19 6 0.141 0.359 0.037
20 2 0.5 0.5 0.0
21 5 0.409 0.665 0.792
22 5 0.335 0.409 0.208
23 5 0.591 0.335 0.792
24 5 0.665 0.591 0.208
X-ray density (g/cm cub.) = 4.18
MU (1/cm) = 296.568 Mass attenuation coefficient (cm**2/g) = 70.917
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 8
2.4404 3
2.5208 4
2.5757 4
2.5757 4
2.403 5
2.8539 5
2.403 5
2.8539 5
2 Ga 2.376 4
1.816 5
1.816 5
1.816 5
1.816 5
3 O 3.264 8
2.7086 5
3.1293 4
2.8287 4
3.1293 4
2.8287 4
2.7086 5
2.7086 5
2.7086 5
4 O 3.264 9
3.1893 5
3.1293 3
2.8287 3
3.0213 4
3.0774 5
2.9551 5
3.0774 5
2.9551 5
3.1893 5
5 O 3.264 8
2.7086 3
3.1893 4
3.0774 4
2.9551 4
2.9791 5
2.9384 5
2.9791 5
2.6905 5
6 Ga ,Si 2.376 4
1.6172 4
1.7372 3
1.7917 5
1.7917 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 8.031 16.062 0.091 99.51 4 8.5 29.6
2 0 0 1 8.632 17.265 0.097 85.84 2 99.4 1742.1
3 1 0 1 10.352 20.703 0.117 59.03 8 15.8 120.6
4 2 0 0 11.396 22.791 0.128 48.34 4 9.9 19.6
5 1 1 1 11.833 23.665 0.133 44.68 8 42.6 666.3
6 2 1 0 12.762 25.524 0.143 38.12 8 50.5 798.2
7 2 0 1 14.367 28.733 0.161 29.66 8 62.5 952.5
8 2 1 1 15.49 30.98 0.173 25.24 16 110.1 5027.8
9 2 2 0 16.226 32.452 0.181 22.84 4 64.3 388.1
10 0 0 2 17.469 34.938 0.195 19.45 2 112.8 508.6
11 3 1 0 18.204 36.409 0.203 17.77 8 102.5 1534.8
12 1 0 2 18.423 36.845 0.205 17.31 8 43.6 270.2
13 2 2 1 18.493 36.986 0.206 17.17 8 48.0 325.5
14 1 1 2 19.336 38.672 0.215 15.56 8 29.6 111.9
15 3 0 1 19.403 38.806 0.216 15.44 8 29.4 109.4
16 3 1 1 20.279 40.558 0.225 14.0 16 51.1 599.7
17 3 2 0 20.867 41.734 0.231 13.13 8 26.3 74.6
18 2 0 2 21.062 42.124 0.233 12.86 8 1.4 0.2
19 2 1 2 21.883 43.765 0.242 11.8 16 6.5 8.1
20 3 2 1 22.739 45.478 0.251 10.83 16 35.9 229.9
21 4 0 0 23.276 46.553 0.257 10.27 4 87.0 319.3
22 4 1 0 24.037 48.074 0.264 9.55 8 24.5 46.9
23 2 2 2 24.212 48.424 0.266 9.39 8 53.3 219.0
24 3 3 0 24.78 49.56 0.272 8.91 4 80.4 236.9
25 3 0 2 24.951 49.902 0.274 8.77 8 28.1 56.8
26 4 0 1 25.006 50.012 0.274 8.73 8 0.9 0.1
27 3 1 2 25.674 51.349 0.281 8.22 16 108.0 1576.7
28 4 1 1 25.728 51.456 0.282 8.18 16 47.5 303.5
29 4 2 0 26.219 52.439 0.287 7.83 8 72.6 339.4
30 3 3 1 26.436 52.873 0.289 7.69 8 27.0 46.1
31 0 0 3 26.762 53.523 0.292 7.48 2 26.2 10.5
32 1 0 3 27.451 54.902 0.299 7.06 8 24.6 35.0
33 3 2 2 27.763 55.527 0.302 6.88 16 32.7 121.0
34 4 2 1 27.814 55.629 0.303 6.85 16 38.6 167.3
35 1 1 3 28.129 56.258 0.306 6.68 8 37.0 75.3
36 2 0 3 29.454 58.908 0.319 6.02 8 35.3 61.5
37 4 3 0 29.601 59.202 0.321 5.95 8 0.1 0.0
38 4 0 2 29.753 59.505 0.322 5.88 8 24.5 29.1
39 2 1 3 30.103 60.205 0.326 5.73 16 69.5 455.1
40 5 1 0 30.248 60.496 0.327 5.67 8 32.1 47.9
41 4 1 2 30.397 60.795 0.328 5.61 16 17.6 28.5
42 3 3 2 31.034 62.068 0.335 5.35 8 42.1 78.0
43 4 3 1 31.082 62.163 0.335 5.34 16 10.9 10.5
44 5 0 1 31.082 62.163 0.335 5.34 8 11.4 5.7
45 5 1 1 31.71 63.421 0.341 5.11 16 47.4 188.9
46 2 2 3 32.001 64.002 0.344 5.01 8 71.7 211.5
47 5 2 0 32.141 64.283 0.345 4.96 8 48.5 95.7
48 4 2 2 32.286 64.572 0.347 4.91 16 45.4 166.5
49 3 0 3 32.62 65.24 0.35 4.8 8 43.3 74.0
50 3 1 3 33.233 66.466 0.356 4.62 16 53.8 219.4
51 5 2 1 33.558 67.116 0.359 4.52 16 86.9 560.8
52 4 4 0 33.976 67.953 0.363 4.41 4 115.4 240.9
53 3 2 3 35.039 70.078 0.373 4.14 16 31.6 67.8
54 5 3 0 35.173 70.346 0.374 4.1 8 28.5 27.3
55 4 3 2 35.311 70.623 0.375 4.07 16 30.3 61.4
56 5 0 2 35.311 70.623 0.375 4.07 8 10.2 3.5
57 4 4 1 35.356 70.712 0.376 4.06 8 67.2 150.5
58 5 1 2 35.902 71.804 0.381 3.94 16 37.4 90.7
59 6 0 0 36.352 72.705 0.385 3.85 4 103.0 167.8
60 5 3 1 36.533 73.066 0.386 3.81 16 10.0 6.3
61 4 0 3 36.805 73.61 0.389 3.76 8 8.0 2.0
62 0 0 4 36.897 73.793 0.39 3.74 2 109.5 92.2
63 6 1 0 36.936 73.873 0.39 3.73 8 38.2 44.9
64 4 1 3 37.386 74.772 0.394 3.65 16 49.5 147.1
65 1 0 4 37.477 74.955 0.395 3.63 8 21.4 13.7
66 5 2 2 37.652 75.303 0.397 3.6 16 5.6 1.8
67 6 0 1 37.695 75.39 0.397 3.6 8 25.2 18.7
68 3 3 3 37.964 75.928 0.399 3.55 8 27.6 22.3
69 1 1 4 38.055 76.11 0.4 3.53 8 10.0 2.9
70 6 1 1 38.271 76.543 0.402 3.5 16 40.8 95.7
71 6 2 0 38.669 77.337 0.406 3.44 8 17.8 8.9
72 4 2 3 39.112 78.223 0.409 3.37 16 29.5 48.2
73 2 0 4 39.202 78.403 0.41 3.36 8 4.8 0.6
74 5 4 0 39.24 78.481 0.411 3.36 8 6.0 1.0
75 4 4 2 39.373 78.747 0.412 3.34 8 61.1 102.2
76 2 1 4 39.771 79.543 0.415 3.28 16 9.1 4.4
77 6 2 1 39.985 79.97 0.417 3.26 16 37.5 75.1
78 5 3 2 40.509 81.019 0.422 3.19 16 28.6 42.8
79 5 4 1 40.552 81.104 0.422 3.19 16 41.7 91.3
80 2 2 4 41.469 82.938 0.43 3.09 8 47.6 57.5
81 6 3 0 41.507 83.015 0.43 3.09 8 21.6 11.9
82 6 0 2 41.639 83.277 0.431 3.07 8 72.6 133.0
83 4 3 3 41.943 83.886 0.434 3.04 16 31.8 50.6
84 5 0 3 41.943 83.886 0.434 3.04 8 7.5 1.4
85 3 0 4 42.032 84.064 0.435 3.04 8 49.1 60.2
86 6 1 2 42.201 84.402 0.436 3.02 16 25.3 31.8
87 5 1 3 42.505 85.01 0.439 2.99 16 51.8 132.0
88 3 1 4 42.593 85.187 0.439 2.99 16 54.6 146.4
89 6 3 1 42.805 85.609 0.441 2.97 16 18.2 16.2
90 6 2 2 43.883 87.766 0.45 2.89 16 17.3 14.3
91 5 2 3 44.186 88.371 0.452 2.87 16 54.4 139.8
92 3 2 4 44.274 88.548 0.453 2.87 16 10.6 5.3
93 5 5 0 44.312 88.624 0.453 2.87 4 4.0 0.2
94 7 1 0 44.312 88.624 0.453 2.87 8 23.5 13.0
95 5 4 2 44.442 88.884 0.455 2.86 16 11.9 6.6
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 0 0 1 8.632 17.265 5.132 1742.1 34.6 35.0 5.6
2 1 0 1 10.352 20.703 4.28676 120.6 2.4 2.4 5.6
3 1 1 1 11.833 23.665 3.75645 666.3 13.3 13.3 5.6
4 2 1 0 12.762 25.524 3.48692 798.2 15.9 15.9 5.6
5 2 0 1 14.367 28.733 3.10437 952.5 18.9 19.0 5.6
6 2 1 1 15.49 30.98 2.88417 5027.8 100.0 100.0 5.6
7 2 2 0 16.226 32.452 2.75666 388.1 7.7 7.7 5.6
8 0 0 2 17.469 34.938 2.566 508.6 10.1 10.1 5.7
9 3 1 0 18.204 36.409 2.46563 1534.8 30.5 30.4 5.7
10 1 0 2 18.423 36.845 2.4374 270.2 5.4 5.3 5.7
11 2 2 1 18.493 36.986 2.42848 325.5 6.5 6.4 5.7
12 1 1 2 19.336 38.672 2.32638 111.9 2.2 2.2 5.7
13 3 0 1 19.403 38.806 2.31862 109.4 2.2 2.2 5.7
14 3 1 1 20.279 40.558 2.22244 599.7 11.9 11.8 5.7
15 3 2 0 20.867 41.734 2.1625 74.6 1.5 1.5 5.7
16 3 2 1 22.739 45.478 1.99281 229.9 4.6 4.5 5.7
17 4 0 0 23.276 46.553 1.94925 319.3 6.4 6.3 5.7
18 2 2 2 24.212 48.424 1.87822 219.0 4.4 4.3 5.7
19 3 3 0 24.78 49.56 1.83777 236.9 4.7 4.6 5.7
20 3 0 2 24.951 49.902 1.82599 56.8 1.1 1.1 5.7
21 3 1 2 25.674 51.349 1.77789 1576.7 31.4 30.7 5.8
22 4 1 1 25.728 51.456 1.77442 303.5 6.0 5.9 5.8
23 4 2 0 26.219 52.439 1.74346 339.4 6.7 6.6 5.8
24 3 2 2 27.763 55.527 1.65359 121.0 2.4 2.3 5.8
25 4 2 1 27.814 55.629 1.6508 167.3 3.3 3.2 5.8
26 1 1 3 28.129 56.258 1.63383 75.3 1.5 1.5 5.8
27 2 0 3 29.454 58.908 1.56649 61.5 1.2 1.2 5.8
28 2 1 3 30.103 60.205 1.5358 455.1 9.1 8.8 5.8
29 3 3 2 31.034 62.068 1.4941 78.0 1.6 1.5 5.8
30 5 1 1 31.71 63.421 1.46545 188.9 3.8 3.6 5.9
31 2 2 3 32.001 64.002 1.45354 211.5 4.2 4.0 5.9
32 5 2 0 32.141 64.283 1.44787 95.7 1.9 1.8 5.9
33 4 2 2 32.286 64.572 1.44209 166.5 3.3 3.2 5.9
34 3 0 3 32.62 65.24 1.42892 74.0 1.5 1.4 5.9
35 3 1 3 33.233 66.466 1.40551 219.4 4.4 4.2 5.9
36 5 2 1 33.558 67.116 1.39347 560.8 11.2 10.7 5.9
37 4 4 0 33.976 67.953 1.37833 240.9 4.8 4.6 5.9
38 3 2 3 35.039 70.078 1.34164 67.8 1.3 1.3 5.9
39 4 3 2 35.311 70.623 1.33262 64.9 1.3 1.2 5.9
40 4 4 1 35.356 70.712 1.33115 150.5 3.0 2.8 5.9
41 5 1 2 35.902 71.804 1.31357 90.7 1.8 1.7 5.9
42 6 0 0 36.352 72.705 1.2995 167.8 3.3 3.2 6.0
43 0 0 4 36.897 73.793 1.283 92.2 1.8 1.7 6.0
44 4 1 3 37.386 74.772 1.26862 147.1 2.9 2.8 6.0
45 6 1 1 38.271 76.543 1.24361 95.7 1.9 1.8 6.0
46 4 4 2 39.373 78.747 1.21424 102.2 2.0 1.9 6.0
47 6 2 1 39.985 79.97 1.19871 75.1 1.5 1.4 6.0
48 5 4 1 40.552 81.104 1.18479 91.3 1.8 1.7 6.1
49 2 2 4 41.469 82.938 1.16319 57.5 1.1 1.1 6.1
50 6 0 2 41.639 83.277 1.15931 133.0 2.6 2.4 6.1
51 4 3 3 41.943 83.886 1.15244 52.0 1.0 1.0 6.1
52 3 0 4 42.032 84.064 1.15046 60.2 1.2 1.1 6.1
53 5 1 3 42.505 85.01 1.14005 132.0 2.6 2.4 6.1
54 3 1 4 42.593 85.187 1.13813 146.4 2.9 2.7 6.1
55 5 2 3 44.186 88.371 1.10516 139.8 2.8 2.5 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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