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 ***
***********************
SCHEELITE
1, s-scheelite
CaWO(4)
Tetragonal I 4(1)/a Z = 4
I4(1)/a
14 .8 .1987
Ref.Str.:
1. Zalkin A., Templeton D.N. (1964)
* J. Chem. Phys., 40, 501-504
2. Kay M.I., Frazer B.C., Almodovar I. (1964)
* Ibid., 40, 504-506
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.243 alpha = 90.0
b = 5.243 beta = 90.0
c = 11.376 gamma = 90.0
Unit cell volume (cub. angs.) = 312.72
Molar volume ( cub.cm/mol.) = 47.09
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.5 0.0 Ca = 1.00
2 0.0 0.0 0.0 0.0 W = 1.00
3 0.2415 0.1504 0.0861 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.5
2 2 0.0 0.0 0.0
3 3 0.2415 0.1504 0.0861
4 1 0.5 0.0 0.25
5 1 0.5 0.5 0.0
6 1 0.0 0.5 0.75
7 2 0.5 0.0 0.75
8 2 0.5 0.5 0.5
9 2 0.0 0.5 0.25
10 3 0.3496 0.2415 0.8361
11 3 0.2585 0.3496 0.5861
12 3 0.1504 0.2585 0.3361
13 3 0.1504 0.7585 0.9139
14 3 0.7585 0.8496 0.0861
15 3 0.8496 0.2415 0.9139
16 3 0.2415 0.6504 0.1639
17 3 0.6504 0.7585 0.8361
18 3 0.7585 0.3496 0.1639
19 3 0.3496 0.7415 0.4139
20 3 0.7415 0.6504 0.5861
21 3 0.6504 0.2585 0.4139
22 3 0.2585 0.8496 0.6639
23 3 0.8496 0.7415 0.3361
24 3 0.7415 0.1504 0.6639
X-ray density (g/cm cub.) = 6.11
MU (1/cm) = 824.94 Mass attenuation coefficient (cm**2/g) = 134.934
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 8
2.4811 3
2.4362 3
2.4811 3
2.4811 3
2.4811 3
2.4362 3
2.4362 3
2.4362 3
2 W 2.448 4
1.7845 3
1.7845 3
1.7845 3
1.7845 3
3 O 3.264 10
2.939 3
2.939 3
2.8788 3
3.136 3
2.9833 3
2.8788 3
2.7669 3
2.7669 3
3.0367 3
2.8787 3
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 1 9.31 18.619 0.105 73.5 8 141.1 11971.0
2 1 1 2 14.36 28.719 0.161 29.69 8 301.9 22142.3
3 1 0 3 14.519 29.037 0.163 29.0 8 140.7 4698.2
4 0 0 4 15.714 31.429 0.176 24.47 2 240.0 2881.7
5 2 0 0 17.087 34.175 0.191 20.41 4 227.3 4315.1
6 2 0 2 18.877 37.754 0.21 16.41 8 26.5 93.9
7 1 2 1 19.598 39.196 0.218 15.1 8 70.6 615.2
8 2 1 1 19.598 39.196 0.218 15.1 8 147.9 2702.1
9 1 1 4 19.96 39.919 0.222 14.5 8 57.0 385.9
10 1 0 5 21.658 43.315 0.24 12.08 8 90.5 808.9
11 1 2 3 22.721 45.442 0.251 10.84 8 126.9 1428.4
12 2 1 3 22.721 45.442 0.251 10.84 8 67.8 407.5
13 2 0 4 23.554 47.108 0.259 10.0 8 289.3 6844.3
14 2 2 0 24.553 49.107 0.27 9.1 4 280.6 2930.0
15 2 2 2 25.916 51.832 0.284 8.04 8 6.2 2.6
16 3 0 1 26.482 52.964 0.289 7.66 8 94.1 554.5
17 1 1 6 27.149 54.299 0.296 7.24 8 246.0 3582.9
18 1 2 5 28.147 56.295 0.306 6.67 8 131.1 937.3
19 2 1 5 28.147 56.295 0.306 6.67 8 115.3 725.4
20 1 3 2 28.942 57.884 0.314 6.26 8 223.1 2549.5
21 3 1 2 28.942 57.884 0.314 6.26 8 255.9 3353.2
22 3 0 3 29.032 58.065 0.315 6.21 8 87.8 391.8
23 2 2 4 29.737 59.473 0.322 5.89 8 228.1 2506.9
24 1 0 7 29.75 59.501 0.322 5.88 8 85.2 349.2
25 2 0 6 30.092 60.184 0.325 5.73 8 2.2 0.2
26 2 3 1 32.278 64.555 0.347 4.91 8 82.0 270.5
27 3 2 1 32.278 64.555 0.347 4.91 8 134.5 727.5
28 1 3 4 32.532 65.064 0.349 4.83 8 12.7 6.4
29 3 1 4 32.532 65.064 0.349 4.83 8 10.7 4.6
30 0 0 8 32.799 65.597 0.352 4.75 2 207.5 418.1
31 3 0 5 33.764 67.527 0.361 4.46 8 124.7 567.6
32 2 3 3 34.564 69.128 0.368 4.25 8 131.8 604.3
33 3 2 3 34.564 69.128 0.368 4.25 8 95.6 318.0
34 1 2 7 35.218 70.437 0.374 4.09 8 113.4 430.9
35 2 1 7 35.218 70.437 0.374 4.09 8 111.0 412.3
36 1 1 8 35.462 70.925 0.377 4.04 8 39.3 50.9
37 2 2 6 35.531 71.062 0.377 4.02 8 0.6 0.0
38 4 0 0 35.991 71.983 0.381 3.92 4 223.4 800.4
39 4 0 2 37.09 74.179 0.391 3.7 8 39.4 47.0
40 1 4 1 37.555 75.11 0.396 3.62 8 110.0 358.5
41 4 1 1 37.555 75.11 0.396 3.62 8 83.5 206.4
42 2 0 8 38.043 76.085 0.4 3.54 8 225.1 1466.1
43 1 3 6 38.11 76.219 0.401 3.53 8 243.2 1705.7
44 3 1 6 38.11 76.219 0.401 3.53 8 189.7 1037.5
45 1 0 9 38.819 77.637 0.407 3.42 8 103.6 300.0
46 2 3 5 38.951 77.903 0.408 3.4 8 79.5 175.7
47 3 2 5 38.951 77.903 0.408 3.4 8 62.7 109.4
48 3 3 2 39.632 79.264 0.414 3.3 8 212.2 1216.5
49 1 4 3 39.71 79.42 0.415 3.29 8 88.7 211.9
50 4 1 3 39.71 79.42 0.415 3.29 8 114.9 355.5
51 4 0 4 40.321 80.643 0.42 3.22 8 204.8 1103.4
52 3 0 7 40.333 80.667 0.42 3.21 8 113.8 340.3
53 2 4 0 41.074 82.147 0.426 3.13 4 213.2 582.2
54 4 2 0 41.074 82.147 0.426 3.13 4 219.5 617.0
55 2 4 2 42.132 84.264 0.435 3.03 8 26.9 17.9
56 4 2 2 42.132 84.264 0.435 3.03 8 16.5 6.7
57 3 3 4 42.813 85.627 0.441 2.97 8 10.8 2.9
58 2 2 8 43.056 86.112 0.443 2.95 8 195.3 920.6
59 1 2 9 43.813 87.626 0.449 2.9 8 91.5 198.3
60 2 1 9 43.813 87.626 0.449 2.9 8 64.5 98.6
61 1 4 5 43.943 87.886 0.45 2.89 8 75.7 135.3
62 4 1 5 43.943 87.886 0.45 2.89 8 77.5 141.7
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 0 1 9.31 18.619 4.76162 11971.0 54.1 54.5 5.6
2 1 1 2 14.36 28.719 3.10588 22142.3 100.0 100.0 5.6
3 1 0 3 14.519 29.037 3.0726 4698.2 21.2 21.2 5.6
4 0 0 4 15.714 31.429 2.844 2881.7 13.0 13.0 5.6
5 2 0 0 17.087 34.175 2.6215 4315.1 19.5 19.4 5.7
6 2 1 1 19.598 39.196 2.29647 3317.2 15.0 14.8 5.7
7 1 1 4 19.96 39.919 2.25652 385.9 1.7 1.7 5.7
8 1 0 5 21.658 43.315 2.08715 808.9 3.7 3.6 5.7
9 1 2 3 22.721 45.442 1.99428 1835.9 8.3 8.2 5.7
10 2 0 4 23.554 47.108 1.92755 6844.3 30.9 30.4 5.7
11 2 2 0 24.553 49.107 1.85368 2930.0 13.2 13.0 5.7
12 3 0 1 26.482 52.964 1.7274 554.5 2.5 2.4 5.8
13 1 1 6 27.149 54.299 1.68806 3582.9 16.2 15.8 5.8
14 1 2 5 28.147 56.295 1.63284 1662.6 7.5 7.3 5.8
15 3 1 2 28.942 57.884 1.59174 5902.7 26.7 25.8 5.8
16 3 0 3 29.032 58.065 1.58721 391.8 1.8 1.7 5.8
17 2 2 4 29.737 59.473 1.55294 2856.2 12.9 12.5 5.8
18 3 2 1 32.278 64.555 1.44241 998.1 4.5 4.3 5.9
19 0 0 8 32.799 65.597 1.422 418.1 1.9 1.8 5.9
20 3 0 5 33.764 67.527 1.38597 567.6 2.6 2.4 5.9
21 2 3 3 34.564 69.128 1.35774 922.3 4.2 4.0 5.9
22 1 2 7 35.218 70.437 1.33568 843.2 3.8 3.6 5.9
23 4 0 0 35.991 71.983 1.31075 800.4 3.6 3.4 5.9
24 1 4 1 37.555 75.11 1.26374 564.8 2.6 2.4 6.0
25 2 0 8 38.043 76.085 1.24995 1466.1 6.6 6.2 6.0
26 1 3 6 38.11 76.219 1.24809 2743.2 12.4 11.6 6.0
27 1 0 9 38.819 77.637 1.22879 300.0 1.4 1.3 6.0
28 2 3 5 38.951 77.903 1.22527 285.0 1.3 1.2 6.0
29 3 3 2 39.632 79.264 1.20761 1216.5 5.5 5.1 6.0
30 4 1 3 39.71 79.42 1.20563 567.4 2.6 2.4 6.0
31 4 0 4 40.321 80.643 1.1904 1443.7 6.5 6.1 6.1
32 4 2 0 41.074 82.147 1.17237 1199.2 5.4 5.0 6.1
33 2 2 8 43.056 86.112 1.12826 920.6 4.2 3.8 6.1
34 1 2 9 43.813 87.626 1.11263 296.9 1.3 1.2 6.2
35 4 1 5 43.943 87.886 1.11001 277.0 1.3 1.1 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)
|