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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SCHEELITE
6, analogue
(Na,La)MoO(4)
Tetragonal * I4(1)/a Z = 4
R =0.1082 NR =107
23 .5 .1995
Ref.Str.:
Teller R.G. (1992)
* Acta Cryst., C48, 2101-2104
Reserv:
Rietveld refinement. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.3424 alpha = 90.0
b = 5.3424 beta = 90.0
c = 11.7376 gamma = 90.0
Unit cell volume (cub. angs.) = 335.01
Molar volume ( cub.cm/mol.) = 50.45
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.25 0.625 0.0 Na = 0.5 , La = 0.5
2 0.0 0.25 0.125 0.0 Mo = 1.00
3 0.1442 0.0115 0.2095 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.25 0.625
2 2 0.0 0.25 0.125
3 3 0.1442 0.0115 0.2095
4 1 0.0 0.75 0.375
5 2 0.0 0.75 0.875
6 3 0.8558 0.9885 0.7905
7 1 0.5 0.25 0.875
8 2 0.5 0.25 0.375
9 3 0.3558 0.4885 0.2905
10 1 0.5 0.75 0.125
11 2 0.5 0.75 0.625
12 3 0.6442 0.5115 0.7095
13 3 0.7385 0.3942 0.4595
14 3 0.3558 0.9885 0.7095
15 3 0.7615 0.6058 0.9595
16 3 0.7615 0.1058 0.0405
17 3 0.6442 0.0115 0.2905
18 3 0.7385 0.8942 0.5405
19 3 0.2615 0.6058 0.5405
20 3 0.1442 0.5115 0.7905
21 3 0.2385 0.3942 0.0405
22 3 0.2385 0.8942 0.9595
23 3 0.8558 0.4885 0.2095
24 3 0.2615 0.1058 0.4595
X-ray density (g/cm cub.) = 4.77
MU (1/cm) = 816.125 Mass attenuation coefficient (cm**2/g) = 170.936
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na ,La 2.88 8
2.5137 3
2.559 3
2.5137 3
2.559 3
2.559 3
2.559 3
2.5137 3
2.5137 3
2 Mo 2.448 4
1.789 3
1.789 3
1.789 3
1.789 3
3 O 3.264 10
2.9455 3
3.1605 3
2.8929 3
2.8354 3
2.8354 3
2.8929 3
3.0426 3
2.9779 3
3.1907 3
3.0426 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 9.115 18.23 0.103 76.77 8 36.8 740.6
2 1 1 2 14.034 28.068 0.157 31.18 8 254.4 14380.5
3 1 0 3 14.124 28.248 0.158 30.75 8 40.5 359.8
4 0 0 4 15.218 30.437 0.17 26.22 2 195.3 1782.4
5 2 0 0 16.76 33.52 0.187 21.29 4 183.0 2542.3
6 2 0 2 18.471 36.943 0.206 17.21 8 29.2 104.9
7 1 2 1 19.209 38.418 0.214 15.79 8 27.8 86.8
8 2 1 1 19.209 38.418 0.214 15.79 8 51.4 297.3
9 1 1 4 19.414 38.828 0.216 15.42 8 57.8 367.3
10 1 0 5 21.002 42.005 0.233 12.94 8 6.4 3.8
11 1 2 3 22.195 44.39 0.245 11.43 8 32.8 87.8
12 2 1 3 22.195 44.39 0.245 11.43 8 28.6 66.6
13 2 0 4 22.951 45.903 0.253 10.6 8 242.4 4439.0
14 2 2 0 24.067 48.135 0.265 9.52 4 231.2 1813.6
15 2 2 2 25.367 50.733 0.278 8.45 8 8.7 4.5
16 3 0 1 25.944 51.889 0.284 8.02 8 2.0 0.2
17 1 1 6 26.322 52.644 0.288 7.76 8 203.1 2282.9
18 1 2 5 27.388 54.775 0.299 7.09 8 42.3 90.7
19 2 1 5 27.388 54.775 0.299 7.09 8 30.6 47.4
20 1 3 2 28.324 56.648 0.308 6.57 8 178.2 1488.2
21 3 1 2 28.324 56.648 0.308 6.57 8 215.3 2171.9
22 3 0 3 28.375 56.75 0.308 6.54 8 1.3 0.1
23 1 0 7 28.781 57.563 0.313 6.34 8 3.1 0.4
24 2 2 4 29.012 58.024 0.315 6.22 8 190.0 1601.6
25 2 0 6 29.213 58.425 0.317 6.13 8 1.0 0.0
26 2 3 1 31.6 63.2 0.34 5.15 8 3.2 0.4
27 3 2 1 31.6 63.2 0.34 5.15 8 51.3 96.4
28 0 0 8 31.668 63.336 0.341 5.12 2 164.1 245.9
29 1 3 4 31.743 63.486 0.342 5.09 8 10.5 4.0
30 3 1 4 31.743 63.486 0.342 5.09 8 7.2 1.9
31 3 0 5 32.883 65.765 0.352 4.72 8 42.0 59.3
32 2 3 3 33.772 67.544 0.361 4.46 8 49.3 77.2
33 3 2 3 33.772 67.544 0.361 4.46 8 14.0 6.2
34 1 2 7 34.14 68.28 0.364 4.36 8 34.3 36.5
35 2 1 7 34.14 68.28 0.364 4.36 8 29.3 26.7
36 1 1 8 34.278 68.556 0.366 4.33 8 37.9 44.3
37 2 2 6 34.533 69.065 0.368 4.26 8 0.3 0.0
38 4 0 0 35.221 70.442 0.374 4.09 4 183.1 489.0
39 4 0 2 36.262 72.524 0.384 3.86 8 41.2 46.9
40 1 4 1 36.733 73.467 0.388 3.77 8 27.2 19.8
41 4 1 1 36.733 73.467 0.388 3.77 8 7.4 1.5
42 2 0 8 36.797 73.594 0.389 3.76 8 191.4 981.6
43 1 3 6 37.044 74.089 0.391 3.71 8 211.5 1183.1
44 3 1 6 37.044 74.089 0.391 3.71 8 152.4 614.3
45 1 0 9 37.443 74.886 0.395 3.64 8 25.3 16.6
46 2 3 5 37.934 75.867 0.399 3.55 8 1.6 0.1
47 3 2 5 37.934 75.867 0.399 3.55 8 14.9 5.6
48 3 3 2 38.729 77.458 0.406 3.43 8 177.9 773.5
49 1 4 3 38.773 77.545 0.406 3.42 8 14.0 4.8
50 4 1 3 38.773 77.545 0.406 3.42 8 37.5 34.3
51 3 0 7 39.122 78.243 0.41 3.37 8 37.1 33.0
52 4 0 4 39.321 78.641 0.411 3.34 8 171.1 698.2
53 2 4 0 40.151 80.302 0.419 3.24 4 180.5 375.9
54 4 2 0 40.151 80.302 0.419 3.24 4 190.3 417.7
55 2 4 2 41.149 82.299 0.427 3.12 8 28.8 18.4
56 4 2 2 41.149 82.299 0.427 3.12 8 15.1 5.1
57 2 2 8 41.666 83.331 0.432 3.07 8 162.7 578.9
58 3 3 4 41.733 83.466 0.432 3.06 8 15.3 5.1
59 1 2 9 42.29 84.581 0.437 3.01 8 20.5 9.0
60 2 1 9 42.29 84.581 0.437 3.01 8 11.6 2.9
61 1 4 5 42.767 85.535 0.441 2.97 8 4.1 0.4
62 4 1 5 42.767 85.535 0.441 2.97 8 0.7 0.0
63 1 1 10 43.409 86.817 0.446 2.92 8 165.3 569.6
64 2 3 7 43.927 87.854 0.45 2.89 8 0.6 0.0
65 3 2 7 43.927 87.854 0.45 2.89 8 10.3 2.2
66 1 3 8 44.055 88.11 0.451 2.88 8 8.1 1.4
67 3 1 8 44.055 88.11 0.451 2.88 8 5.6 0.6
68 2 4 4 44.122 88.244 0.452 2.88 8 158.1 512.5
69 4 2 4 44.122 88.244 0.452 2.88 8 153.4 482.4
70 4 0 6 44.293 88.585 0.453 2.87 8 1.7 0.1
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 9.115 18.23 4.86243 740.6 5.2 5.2 5.6
2 1 1 2 14.034 28.068 3.17648 14380.5 100.0 100.0 5.6
3 1 0 3 14.124 28.248 3.15656 359.8 2.5 2.5 5.6
4 0 0 4 15.218 30.437 2.9344 1782.4 12.4 12.4 5.6
5 2 0 0 16.76 33.52 2.6712 2542.3 17.7 17.6 5.7
6 2 1 1 19.209 38.418 2.34119 384.1 2.7 2.6 5.7
7 1 1 4 19.414 38.828 2.3174 367.3 2.6 2.5 5.7
8 1 2 3 22.195 44.39 2.03907 154.4 1.1 1.1 5.7
9 2 0 4 22.951 45.903 1.97533 4439.0 30.9 30.3 5.7
10 2 2 0 24.067 48.135 1.88882 1813.6 12.6 12.4 5.7
11 1 1 6 26.322 52.644 1.73716 2282.9 15.9 15.5 5.8
12 3 1 2 28.324 56.648 1.62349 3660.1 25.5 24.7 5.8
13 2 2 4 29.012 58.024 1.58824 1601.6 11.1 10.8 5.8
14 0 0 8 31.668 63.336 1.4672 245.9 1.7 1.6 5.9
15 4 0 0 35.221 70.442 1.3356 489.0 3.4 3.2 5.9
16 2 0 8 36.797 73.594 1.28598 981.6 6.8 6.4 6.0
17 1 3 6 37.044 74.089 1.27862 1797.5 12.5 11.8 6.0
18 3 3 2 38.729 77.458 1.23119 773.5 5.4 5.0 6.0
19 4 0 4 39.321 78.641 1.21561 698.2 4.9 4.5 6.0
20 4 2 0 40.151 80.302 1.1946 793.6 5.5 5.1 6.0
21 2 2 8 41.666 83.331 1.1587 578.9 4.0 3.7 6.1
22 1 1 10 43.409 86.817 1.1209 569.6 4.0 3.6 6.1
23 2 4 4 44.122 88.244 1.10643 994.9 6.9 6.3 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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