Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
GEHLENITE
8, t-melilite, syn, g-melilite
Ca(2)Al(Al,Si)(2)O(7)
Tetragonal P 4(-)2(1)m Z = 2
R =0.0215 NR =546
10 .9 .1996
Ref.Str.:
Malinovskiy Yu.A., Panina Z.V. (1996)
* Kristallogr., 41, 240-247
Reserv:
Ca(2)Al[Al(0.5)Si(0.5)](2)O(7). N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.6895 alpha = 90.0
b = 7.6895 beta = 90.0
c = 5.0662 gamma = 90.0
Unit cell volume (cub. angs.) = 299.56
Molar volume ( cub.cm/mol.) = 90.22
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3388 0.1612 0.5117 1.14 Ca = 1.00
2 0.0 0.0 0.0 0.62 Al = 1.00
3 0.1433 0.3568 0.9564 0.51 Al = 0.5 , Si = 0.5
4 0.5 0.0 0.1779 1.06 O = 1.00
5 0.1424 0.3576 0.2835 1.06 O = 1.00
6 0.0876 0.1672 0.8066 1.08 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3388 0.1612 0.5117
2 2 0.0 0.0 0.0
3 3 0.1433 0.3568 0.9564
4 4 0.5 0.0 0.1779
5 5 0.1424 0.3576 0.2835
6 6 0.0876 0.1672 0.8066
7 1 0.1612 0.6612 0.4883
8 1 0.6612 0.8388 0.5117
9 1 0.8388 0.3388 0.4883
10 3 0.3568 0.8568 0.0436
11 3 0.8568 0.6432 0.9564
12 3 0.6432 0.1432 0.0436
13 4 0.0 0.5 0.8221
14 5 0.3576 0.8576 0.7165
15 5 0.8576 0.6424 0.2835
16 5 0.6424 0.1424 0.7165
17 6 0.1672 0.9124 0.1934
18 6 0.9124 0.8328 0.8066
19 6 0.8328 0.0876 0.1934
20 2 0.5 0.5 0.0
21 6 0.4124 0.6672 0.1934
22 6 0.3328 0.4124 0.8066
23 6 0.5876 0.3328 0.1934
24 6 0.6672 0.5876 0.8066
X-ray density (g/cm cub.) = 3.04
MU (1/cm) = 206.127 Mass attenuation coefficient (cm**2/g) = 67.828
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 8
2.4357 4
2.4286 5
2.4424 6
2.5588 5
2.5588 5
2.8287 6
2.4424 6
2.8287 6
2 Al 2.316 4
1.7512 6
1.7512 6
1.7512 6
1.7512 6
3 Al ,Si 2.316 4
1.6574 5
1.698 6
1.6998 4
1.698 6
4 O 3.264 8
3.1374 5
2.8039 5
3.1374 5
2.8039 5
2.6474 6
2.6474 6
2.6474 6
2.6474 6
5 O 3.264 9
3.0568 6
2.8563 6
3.1374 4
2.8039 4
3.0971 5
3.1916 6
3.1916 6
3.0568 6
2.8563 6
6 O 3.264 8
2.8563 5
3.0568 5
2.6474 4
3.1916 5
2.8379 6
2.9029 6
2.8379 6
2.6665 6
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 8.144 16.289 0.092 96.71 4 16.8 121.3
2 0 0 1 8.745 17.491 0.099 83.58 2 19.0 67.4
3 1 0 1 10.491 20.981 0.118 57.42 8 9.8 48.7
4 2 0 0 11.557 23.114 0.13 46.94 4 11.5 27.5
5 1 1 1 11.994 23.988 0.135 43.43 8 32.2 401.8
6 2 1 0 12.944 25.887 0.145 37.0 8 12.1 48.3
7 2 0 1 14.567 29.133 0.163 28.8 8 43.5 485.4
8 2 1 1 15.707 31.414 0.176 24.5 16 73.2 2340.4
9 2 2 0 16.459 32.918 0.184 22.14 4 34.2 115.3
10 0 0 2 17.703 35.406 0.197 18.89 2 46.7 91.9
11 3 1 0 18.468 36.936 0.206 17.22 8 50.6 393.3
12 1 0 2 18.673 37.345 0.208 16.81 8 35.0 183.6
13 2 2 1 18.757 37.513 0.209 16.64 8 38.7 221.7
14 1 1 2 19.601 39.202 0.218 15.1 8 24.8 82.9
15 3 0 1 19.682 39.363 0.219 14.96 8 39.6 209.0
16 3 1 1 20.571 41.143 0.228 13.56 16 13.3 42.7
17 3 2 0 21.173 42.345 0.234 12.71 8 1.6 0.3
18 2 0 2 21.355 42.711 0.236 12.47 8 13.4 20.1
19 2 1 2 22.19 44.38 0.245 11.44 16 33.2 225.1
20 3 2 1 23.071 46.143 0.254 10.48 16 17.4 56.3
21 4 0 0 23.621 47.243 0.26 9.93 4 69.7 215.1
22 4 1 0 24.395 48.79 0.268 9.23 8 34.2 96.4
23 2 2 2 24.559 49.118 0.27 9.09 8 26.6 57.2
24 3 3 0 25.151 50.301 0.276 8.61 4 75.9 221.4
25 3 0 2 25.311 50.622 0.278 8.49 8 12.0 10.9
26 4 0 1 25.377 50.754 0.278 8.44 8 16.4 20.3
27 3 1 2 26.047 52.094 0.285 7.95 16 64.6 590.9
28 4 1 1 26.112 52.223 0.286 7.91 16 35.2 174.6
29 4 2 0 26.615 53.229 0.291 7.57 8 46.2 144.4
30 3 3 1 26.832 53.664 0.293 7.43 8 34.3 78.0
31 0 0 3 27.138 54.275 0.296 7.24 2 31.1 15.7
32 1 0 3 27.84 55.679 0.303 6.83 8 12.7 9.9
33 3 2 2 28.173 56.347 0.306 6.65 16 20.9 52.0
34 4 2 1 28.235 56.469 0.307 6.62 16 12.8 19.2
35 1 1 3 28.53 57.06 0.31 6.46 8 24.4 34.2
36 2 0 3 29.88 59.76 0.323 5.83 8 19.7 20.2
37 4 3 0 30.057 60.114 0.325 5.75 8 6.8 2.4
38 4 0 2 30.2 60.399 0.327 5.69 8 15.2 11.7
39 2 1 3 30.541 61.083 0.33 5.55 16 47.9 226.8
40 5 1 0 30.716 61.432 0.332 5.48 8 6.1 1.8
41 4 1 2 30.857 61.713 0.333 5.42 16 13.8 18.5
42 3 3 2 31.506 63.011 0.339 5.18 8 33.2 50.9
43 4 3 1 31.563 63.126 0.34 5.16 16 7.6 5.4
44 5 0 1 31.563 63.126 0.34 5.16 8 11.3 5.9
45 5 1 1 32.204 64.408 0.346 4.94 16 21.5 40.9
46 2 2 3 32.477 64.954 0.349 4.85 8 46.5 93.4
47 5 2 0 32.646 65.292 0.35 4.79 8 20.8 18.5
48 4 2 2 32.782 65.564 0.351 4.75 16 22.7 43.8
49 3 0 3 33.109 66.217 0.355 4.65 8 26.5 29.1
50 3 1 3 33.734 67.468 0.36 4.47 16 25.4 51.3
51 5 2 1 34.088 68.176 0.364 4.38 16 59.7 278.2
52 4 4 0 34.518 69.036 0.368 4.26 4 71.9 98.4
53 3 2 3 35.578 71.156 0.378 4.01 16 22.4 36.0
54 5 3 0 35.74 71.479 0.379 3.98 8 21.9 17.1
55 4 3 2 35.87 71.74 0.38 3.95 16 20.1 28.5
56 5 0 2 35.87 71.74 0.38 3.95 8 8.4 2.5
57 4 4 1 35.924 71.847 0.381 3.94 8 28.7 28.9
58 5 1 2 36.473 72.947 0.386 3.82 16 16.2 17.9
59 6 0 0 36.944 73.889 0.39 3.73 4 75.8 95.5
60 5 3 1 37.126 74.252 0.392 3.7 16 7.8 4.0
61 4 0 3 37.382 74.765 0.394 3.65 8 15.9 8.2
62 0 0 4 37.457 74.915 0.395 3.64 2 66.4 35.7
63 6 1 0 37.541 75.082 0.396 3.62 8 18.4 11.0
64 4 1 3 37.977 75.953 0.399 3.55 16 42.9 116.6
65 1 0 4 38.051 76.103 0.4 3.54 8 6.4 1.3
66 5 2 2 38.261 76.523 0.402 3.5 16 24.3 36.7
67 6 0 1 38.314 76.628 0.402 3.49 8 2.7 0.2
68 3 3 3 38.568 77.135 0.405 3.45 8 29.0 25.9
69 1 1 4 38.642 77.284 0.405 3.44 8 6.3 1.2
70 6 1 1 38.904 77.807 0.408 3.4 16 25.1 38.3
71 6 2 0 39.312 78.625 0.411 3.35 8 7.6 1.7
72 4 2 3 39.742 79.484 0.415 3.29 16 17.1 17.2
73 2 0 4 39.816 79.632 0.416 3.28 8 6.6 1.3
74 5 4 0 39.898 79.796 0.416 3.27 8 12.1 4.3
75 4 4 2 40.023 80.047 0.417 3.25 8 28.9 24.2
76 2 1 4 40.399 80.798 0.421 3.21 16 9.4 5.0
77 6 2 1 40.658 81.315 0.423 3.18 16 27.7 43.3
78 5 3 2 41.187 82.374 0.427 3.12 16 20.7 23.8
79 5 4 1 41.238 82.477 0.428 3.11 16 33.3 61.7
80 2 2 4 42.139 84.278 0.436 3.03 8 26.9 19.5
81 6 3 0 42.22 84.44 0.436 3.02 8 10.9 3.2
82 6 0 2 42.344 84.688 0.437 3.01 8 46.7 58.6
83 4 3 3 42.644 85.287 0.44 2.98 16 22.4 26.6
84 5 0 3 42.644 85.287 0.44 2.98 8 2.5 0.2
85 3 0 4 42.716 85.433 0.44 2.98 8 35.0 32.6
86 6 1 2 42.921 85.842 0.442 2.96 16 20.1 21.2
87 5 1 3 43.22 86.44 0.445 2.94 16 34.0 60.6
88 3 1 4 43.293 86.585 0.445 2.93 16 36.1 68.3
89 6 3 1 43.548 87.097 0.447 2.91 16 8.0 3.3
90 6 2 2 44.648 89.296 0.456 2.85 16 15.9 12.8
91 5 2 3 44.946 89.892 0.459 2.83 16 35.9 65.0
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 8.144 16.289 5.4373 121.3 5.2 5.2 5.6
2 0 0 1 8.745 17.491 5.0662 67.4 2.9 2.9 5.6
3 1 0 1 10.491 20.981 4.23054 48.7 2.1 2.1 5.6
4 2 0 0 11.557 23.114 3.84475 27.5 1.2 1.2 5.6
5 1 1 1 11.994 23.988 3.7066 401.8 17.2 17.3 5.6
6 2 1 0 12.944 25.887 3.43885 48.3 2.1 2.1 5.6
7 2 0 1 14.567 29.133 3.06266 485.4 20.7 20.8 5.6
8 2 1 1 15.707 31.414 2.84529 2340.4 100.0 100.0 5.6
9 2 2 0 16.459 32.918 2.71865 115.3 4.9 4.9 5.6
10 0 0 2 17.703 35.406 2.5331 91.9 3.9 3.9 5.7
11 3 1 0 18.468 36.936 2.43163 393.3 16.8 16.7 5.7
12 1 0 2 18.673 37.345 2.40592 183.6 7.8 7.8 5.7
13 2 2 1 18.757 37.513 2.39553 221.7 9.5 9.4 5.7
14 1 1 2 19.601 39.202 2.29615 82.9 3.5 3.5 5.7
15 3 0 1 19.682 39.363 2.28711 209.0 8.9 8.9 5.7
16 3 1 1 20.571 41.143 2.1922 42.7 1.8 1.8 5.7
17 2 1 2 22.19 44.38 2.03951 225.1 9.6 9.5 5.7
18 3 2 1 23.071 46.143 1.96562 56.3 2.4 2.4 5.7
19 4 0 0 23.621 47.243 1.92237 215.1 9.2 9.0 5.7
20 4 1 0 24.395 48.79 1.86498 96.4 4.1 4.0 5.7
21 2 2 2 24.559 49.118 1.8533 57.2 2.4 2.4 5.7
22 3 3 0 25.151 50.301 1.81243 221.4 9.5 9.3 5.8
23 3 1 2 26.047 52.094 1.7542 590.9 25.2 24.7 5.8
24 4 1 1 26.112 52.223 1.75016 174.6 7.5 7.3 5.8
25 4 2 0 26.615 53.229 1.71942 144.4 6.2 6.0 5.8
26 3 3 1 26.832 53.664 1.70652 78.0 3.3 3.3 5.8
27 3 2 2 28.173 56.347 1.63146 52.0 2.2 2.2 5.8
28 1 1 3 28.53 57.06 1.61274 34.2 1.5 1.4 5.8
29 2 1 3 30.541 61.083 1.51582 226.8 9.7 9.4 5.8
30 3 3 2 31.506 63.011 1.47399 50.9 2.2 2.1 5.9
31 5 1 1 32.204 64.408 1.44536 40.9 1.7 1.7 5.9
32 2 2 3 32.477 64.954 1.43451 93.4 4.0 3.8 5.9
33 4 2 2 32.782 65.564 1.42264 43.8 1.9 1.8 5.9
34 3 0 3 33.109 66.217 1.41018 29.1 1.2 1.2 5.9
35 3 1 3 33.734 67.468 1.38705 51.3 2.2 2.1 5.9
36 5 2 1 34.088 68.176 1.37436 278.2 11.9 11.4 5.9
37 4 4 0 34.518 69.036 1.35932 98.4 4.2 4.0 5.9
38 3 2 3 35.578 71.156 1.32394 36.0 1.5 1.5 5.9
39 4 3 2 35.87 71.74 1.31459 31.0 1.3 1.3 5.9
40 4 4 1 35.924 71.847 1.31289 28.9 1.2 1.2 5.9
41 6 0 0 36.944 73.889 1.28158 95.5 4.1 3.9 6.0
42 0 0 4 37.457 74.915 1.26655 35.7 1.5 1.4 6.0
43 4 1 3 37.977 75.953 1.2518 116.6 5.0 4.7 6.0
44 5 2 2 38.261 76.523 1.24389 36.7 1.6 1.5 6.0
45 3 3 3 38.568 77.135 1.23553 25.9 1.1 1.0 6.0
46 6 1 1 38.904 77.807 1.22654 38.3 1.6 1.5 6.0
47 4 4 2 40.023 80.047 1.19776 24.2 1.0 1.0 6.0
48 6 2 1 40.658 81.315 1.18225 43.3 1.9 1.7 6.1
49 5 3 2 41.187 82.374 1.16972 23.8 1.0 0.9 6.1
50 5 4 1 41.238 82.477 1.16852 61.7 2.6 2.4 6.1
51 6 0 2 42.344 84.688 1.14356 58.6 2.5 2.3 6.1
52 4 3 3 42.644 85.287 1.13705 26.7 1.1 1.1 6.1
53 3 0 4 42.716 85.433 1.13549 32.6 1.4 1.3 6.1
54 5 1 3 43.22 86.44 1.12482 60.6 2.6 2.4 6.1
55 3 1 4 43.293 86.585 1.12331 68.3 2.9 2.7 6.1
56 5 2 3 44.946 89.892 1.09037 65.0 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)
|