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
19, t-scheelite, analogue
(Na,Sr,La,Yb,Er)MoO(4)
Tetragonal * I4(1)/a Z = 2
*I4(1)/a
22 .5 .19
Ref.Str.:
Chang Sung Lim, A.S. Aleksandrovsky, M.S. Molokeev, A.S. Oreshonkov,
V.V. Atuchin (2017) * J. Alloys and Compaunds, 713, 156-163
L: $Er0.07 La0.67 Yb0.6 Na1.33 Sr1.33 Mo4 O16$
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.3063 alpha = 90.0
b = 5.3063 beta = 90.0
c = 11.6819 gamma = 90.0
Unit cell volume (cub. angs.) = 328.92
Molar volume ( cub.cm/mol.) = 99.06
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 = 0.33, Sr = 0.33, La = 0.17, Yb = 0.17
2 0.0 0.25 0.125 0.0 Mo = 1.00
3 0.2495 0.107 0.0387 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 0.2495 0.107 0.0387
4 1 0.0 0.75 0.375
5 2 0.0 0.75 0.875
6 3 0.7505 0.893 0.9613
7 1 0.5 0.25 0.875
8 2 0.5 0.25 0.375
9 3 0.2505 0.393 0.4613
10 1 0.5 0.75 0.125
11 2 0.5 0.75 0.625
12 3 0.7495 0.607 0.5387
13 3 0.643 0.4995 0.2887
14 3 0.2505 0.893 0.5387
15 3 0.857 0.5005 0.7887
16 3 0.857 0.0005 0.2113
17 3 0.7495 0.107 0.4613
18 3 0.643 0.9995 0.7113
19 3 0.357 0.5005 0.7113
20 3 0.2495 0.607 0.9613
21 3 0.143 0.4995 0.2113
22 3 0.143 0.9995 0.7887
23 3 0.7505 0.393 0.0387
24 3 0.357 0.0005 0.2887
X-ray density (g/cm cub.) = 5.02
MU (1/cm) = 656.836 Mass attenuation coefficient (cm**2/g) = 130.744
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na ,Sr ,La ,Yb 3.072 8
2.4498 3
2.524 3
2.524 3
2.4498 3
2.4498 3
2.524 3
2.524 3
2.4498 3
2 Mo 2.448 4
1.8286 3
1.8286 3
1.8286 3
1.8286 3
3 O 3.264 10
3.0292 3
3.0199 3
2.9528 3
2.8033 3
2.8033 3
2.9528 3
3.0289 3
3.0611 3
3.0519 3
3.0289 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 9.174 18.348 0.103 75.75 8 25.1 353.4
2 1 1 2 14.123 28.246 0.158 30.76 8 262.3 15644.6
3 1 0 3 14.203 28.406 0.159 30.39 8 35.1 276.2
4 0 0 4 15.293 30.585 0.171 25.95 2 201.8 1953.1
5 2 0 0 16.878 33.755 0.188 20.97 4 193.2 2894.3
6 2 0 2 18.595 37.19 0.207 16.96 8 30.5 116.4
7 1 2 1 19.343 38.686 0.215 15.55 8 46.5 248.7
8 2 1 1 19.343 38.686 0.215 15.55 8 35.4 144.2
9 1 1 4 19.526 39.051 0.217 15.23 8 55.8 350.3
10 1 0 5 21.114 42.229 0.234 12.79 8 12.3 14.4
11 1 2 3 22.341 44.682 0.247 11.27 8 33.6 94.0
12 2 1 3 22.341 44.682 0.247 11.27 8 23.7 46.7
13 2 0 4 23.094 46.188 0.255 10.45 8 253.1 4949.9
14 2 2 0 24.242 48.483 0.267 9.36 4 239.1 1979.6
15 2 2 2 25.547 51.093 0.28 8.31 8 0.4 0.0
16 3 0 1 26.133 52.266 0.286 7.89 8 2.8 0.5
17 1 1 6 26.469 52.939 0.289 7.67 8 214.8 2614.6
18 1 2 5 27.559 55.118 0.3 6.99 8 18.8 18.2
19 2 1 5 27.559 55.118 0.3 6.99 8 40.8 86.1
20 1 3 2 28.53 57.06 0.31 6.46 8 226.3 2447.7
21 3 1 2 28.53 57.06 0.31 6.46 8 189.8 1722.9
22 3 0 3 28.575 57.15 0.31 6.44 8 8.7 3.6
23 1 0 7 28.937 57.875 0.314 6.26 8 9.3 4.0
24 2 2 4 29.209 58.419 0.317 6.13 8 198.1 1779.7
25 2 0 6 29.388 58.776 0.319 6.05 8 2.7 0.3
26 0 0 8 31.837 63.674 0.342 5.06 2 176.9 292.9
27 2 3 1 31.839 63.678 0.342 5.06 8 43.7 71.6
28 3 2 1 31.839 63.678 0.342 5.06 8 11.1 4.6
29 1 3 4 31.967 63.933 0.344 5.02 8 8.3 2.6
30 3 1 4 31.967 63.933 0.344 5.02 8 8.5 2.7
31 3 0 5 33.107 66.215 0.355 4.65 8 33.6 38.8
32 2 3 3 34.023 68.046 0.363 4.39 8 6.4 1.3
33 3 2 3 34.023 68.046 0.363 4.39 8 45.8 68.2
34 1 2 7 34.352 68.704 0.366 4.31 8 23.0 16.9
35 2 1 7 34.352 68.704 0.366 4.31 8 29.7 28.2
36 1 1 8 34.475 68.949 0.367 4.27 8 39.1 48.4
37 2 2 6 34.762 69.525 0.37 4.2 8 0.0 0.0
38 4 0 0 35.497 70.993 0.377 4.03 4 191.1 543.8
39 4 0 2 36.544 73.088 0.387 3.81 8 42.7 51.3
40 2 0 8 37.022 74.044 0.391 3.72 8 196.0 1055.6
41 1 4 1 37.024 74.048 0.391 3.72 8 2.7 0.2
42 4 1 1 37.024 74.048 0.391 3.72 8 23.9 15.6
43 1 3 6 37.301 74.603 0.393 3.66 8 154.2 644.2
44 3 1 6 37.301 74.603 0.393 3.66 8 214.3 1244.9
45 1 0 9 37.657 75.314 0.397 3.6 8 22.0 12.9
46 2 3 5 38.212 76.425 0.402 3.51 8 19.4 9.8
47 3 2 5 38.212 76.425 0.402 3.51 8 2.8 0.2
48 3 3 2 39.038 78.076 0.409 3.38 8 180.3 813.3
49 1 4 3 39.077 78.154 0.409 3.38 8 27.4 18.7
50 4 1 3 39.077 78.154 0.409 3.38 8 11.5 3.3
51 3 0 7 39.389 78.778 0.412 3.33 8 30.7 23.2
52 4 0 4 39.624 79.248 0.414 3.3 8 177.5 769.4
53 2 4 0 40.481 80.961 0.421 3.2 4 192.8 439.3
54 4 2 0 40.481 80.961 0.421 3.2 4 192.4 437.3
55 2 4 2 41.487 82.974 0.43 3.09 8 22.1 11.2
56 4 2 2 41.487 82.974 0.43 3.09 8 22.7 11.8
57 2 2 8 41.948 83.897 0.434 3.04 8 170.3 652.9
58 3 3 4 42.065 84.131 0.435 3.03 8 15.9 5.7
59 1 2 9 42.564 85.128 0.439 2.99 8 14.3 4.5
60 2 1 9 42.564 85.128 0.439 2.99 8 10.8 2.6
61 1 4 5 43.104 86.207 0.444 2.95 8 0.2 0.0
62 4 1 5 43.104 86.207 0.444 2.95 8 6.4 0.9
63 1 1 10 43.677 87.355 0.448 2.91 8 170.8 626.5
64 2 3 7 44.254 88.508 0.453 2.87 8 12.5 3.3
65 3 2 7 44.254 88.508 0.453 2.87 8 6.8 1.0
66 1 3 8 44.369 88.737 0.454 2.86 8 6.9 1.0
67 3 1 8 44.369 88.737 0.454 2.86 8 7.0 1.0
68 2 4 4 44.485 88.97 0.455 2.86 8 161.1 547.9
69 4 2 4 44.485 88.97 0.455 2.86 8 161.3 549.4
70 4 0 6 44.638 89.276 0.456 2.85 8 4.4 0.4
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 9.174 18.348 4.83124 353.4 2.3 2.3 5.6
2 1 1 2 14.123 28.246 3.15688 15644.6 100.0 100.0 5.6
3 1 0 3 14.203 28.406 3.13936 276.2 1.8 1.8 5.6
4 0 0 4 15.293 30.585 2.92049 1953.1 12.5 12.5 5.6
5 2 0 0 16.878 33.755 2.65314 2894.3 18.5 18.4 5.7
6 1 2 1 19.343 38.686 2.32554 392.9 2.5 2.5 5.7
7 1 1 4 19.526 39.051 2.30464 350.3 2.2 2.2 5.7
8 2 0 4 23.094 46.188 1.96378 4949.9 31.6 31.1 5.7
9 2 2 0 24.242 48.483 1.87605 1979.6 12.7 12.4 5.7
10 1 1 6 26.469 52.939 1.72818 2614.6 16.7 16.3 5.8
11 1 3 2 28.53 57.06 1.61276 4170.7 26.7 25.9 5.8
12 2 2 4 29.209 58.419 1.57844 1779.7 11.4 11.0 5.8
13 0 0 8 31.837 63.674 1.46024 369.2 2.4 2.3 5.9
14 4 0 0 35.497 70.993 1.32657 543.8 3.5 3.3 5.9
15 2 0 8 37.022 74.044 1.27928 1071.5 6.8 6.5 6.0
16 3 1 6 37.301 74.603 1.27107 1889.1 12.1 11.4 6.0
17 3 3 2 39.038 78.076 1.22298 813.3 5.2 4.9 6.0
18 4 0 4 39.624 79.248 1.20781 769.4 4.9 4.6 6.0
19 2 4 0 40.481 80.961 1.18652 876.6 5.6 5.2 6.1
20 2 2 8 41.948 83.897 1.15232 652.9 4.2 3.8 6.1
21 1 1 10 43.677 87.355 1.11539 626.5 4.0 3.7 6.2
22 4 2 4 44.485 88.97 1.09926 1097.4 7.0 6.4 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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