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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PRETULITE
1
ScPO(4)
Tetragonal * I4(1)/amd Z = 4
R =0.018 NR =728
5 .9 .1998
Ref.Str.:
Bernhard F., Walter F., Ettinger K., Taucher J., Mereiter K. (1998)
* Amer. Mineral., 83, 625-630
Reserv:
There are U(ij) in the article. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.589 alpha = 90.0
b = 6.589 beta = 90.0
c = 5.806 gamma = 90.0
Unit cell volume (cub. angs.) = 252.07
Molar volume ( cub.cm/mol.) = 37.96
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.75 0.125 0.0 Sc = 0.96, Y = 0.04
2 0.0 0.25 0.375 0.0 P = 1.00
3 0.0 0.07 0.2067 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.75 0.125
2 2 0.0 0.25 0.375
3 3 0.0 0.07 0.2067
4 1 0.0 0.25 0.875
5 2 0.0 0.75 0.625
6 3 0.0 0.93 0.7933
7 1 0.5 0.75 0.375
8 2 0.5 0.25 0.125
9 3 0.5 0.07 0.2933
10 1 0.5 0.25 0.625
11 2 0.5 0.75 0.875
12 3 0.5 0.93 0.7067
13 3 0.0 0.57 0.7933
14 3 0.0 0.43 0.2067
15 3 0.5 0.57 0.7067
16 3 0.5 0.43 0.2933
17 3 0.68 0.25 0.9567
18 3 0.82 0.75 0.4567
19 3 0.82 0.25 0.5433
20 3 0.68 0.75 0.0433
21 3 0.18 0.25 0.5433
22 3 0.32 0.75 0.0433
23 3 0.32 0.25 0.9567
24 3 0.18 0.75 0.4567
X-ray density (g/cm cub.) = 3.73
MU (1/cm) = 301.602 Mass attenuation coefficient (cm**2/g) = 80.807
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Sc ,Y 2.796 8
2.1612 3
2.2618 3
2.2618 3
2.1612 3
2.2618 3
2.1612 3
2.1612 3
2.2618 3
2 P 2.232 4
1.5367 3
1.5367 3
1.5367 3
1.5367 3
3 O 3.264 10
2.5714 3
2.372 3
2.8212 3
2.8212 3
2.5754 3
3.1291 3
2.5754 3
3.1291 3
2.8212 3
2.8212 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 10.185 20.37 0.115 61.05 8 8.4 54.5
2 2 0 0 13.521 27.043 0.152 33.74 4 136.5 3958.2
3 2 1 1 17.046 34.093 0.19 20.52 16 11.6 69.8
4 1 1 2 18.218 36.436 0.203 17.74 8 86.3 1665.0
5 2 2 0 19.308 38.617 0.215 15.61 4 48.4 230.5
6 2 0 2 20.711 41.422 0.23 13.35 8 58.1 567.1
7 3 0 1 22.022 44.045 0.243 11.64 8 62.0 563.3
8 1 0 3 24.508 49.016 0.269 9.13 8 50.8 296.7
9 3 2 1 26.224 52.449 0.287 7.83 16 39.2 303.3
10 3 1 2 27.068 54.136 0.295 7.28 16 99.0 1797.9
11 4 0 0 27.88 55.759 0.304 6.81 4 114.9 566.4
12 2 1 3 28.436 56.872 0.309 6.51 16 6.6 7.1
13 4 1 1 29.996 59.991 0.325 5.78 16 2.6 0.9
14 4 2 0 31.521 63.042 0.339 5.17 8 59.1 227.2
15 3 0 3 32.038 64.076 0.344 4.99 8 12.7 10.2
16 0 0 4 32.051 64.103 0.344 4.99 2 55.8 48.8
17 4 0 2 32.524 65.048 0.349 4.83 8 28.9 50.7
18 3 3 2 34.229 68.457 0.365 4.34 8 107.0 625.2
19 3 2 3 35.431 70.862 0.376 4.04 16 19.7 39.7
20 2 0 4 35.444 70.887 0.376 4.04 8 74.1 279.1
21 4 2 2 35.894 71.788 0.381 3.94 16 10.0 9.8
22 4 3 1 36.826 73.652 0.389 3.75 16 31.7 94.8
23 5 0 1 36.826 73.652 0.389 3.75 8 3.5 0.6
24 4 1 3 38.689 77.378 0.406 3.44 16 12.7 13.9
25 2 2 4 38.701 77.403 0.406 3.43 8 89.3 344.7
26 5 2 1 40.044 80.088 0.418 3.25 16 13.6 15.0
27 3 1 4 40.297 80.594 0.42 3.22 16 28.6 66.4
28 5 1 2 40.729 81.458 0.424 3.17 16 58.5 272.8
29 4 4 0 41.4 82.799 0.429 3.1 4 64.1 80.0
30 1 0 5 42.343 84.687 0.437 3.01 8 11.6 5.1
31 6 0 0 44.541 89.083 0.455 2.85 4 109.7 216.0
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 0 1 10.185 20.37 4.35612 54.5 1.4 1.4 5.6
2 2 0 0 13.521 27.043 3.2945 3958.2 100.0 100.0 5.6
3 2 1 1 17.046 34.093 2.62764 69.8 1.8 1.8 5.7
4 1 1 2 18.218 36.436 2.46387 1665.0 42.1 41.7 5.7
5 2 2 0 19.308 38.617 2.32956 230.5 5.8 5.8 5.7
6 2 0 2 20.711 41.422 2.17806 567.1 14.3 14.1 5.7
7 3 0 1 22.022 44.045 2.05426 563.3 14.2 14.0 5.7
8 1 0 3 24.508 49.016 1.85689 296.7 7.5 7.3 5.7
9 3 2 1 26.224 52.449 1.74315 303.3 7.7 7.5 5.8
10 3 1 2 27.068 54.136 1.69274 1797.9 45.4 44.2 5.8
11 4 0 0 27.88 55.759 1.64725 566.4 14.3 13.9 5.8
12 4 2 0 31.521 63.042 1.47335 227.2 5.7 5.5 5.9
13 0 0 4 32.051 64.103 1.4515 59.0 1.5 1.4 5.9
14 4 0 2 32.524 65.048 1.43267 50.7 1.3 1.2 5.9
15 3 3 2 34.229 68.457 1.36939 625.2 15.8 15.0 5.9
16 2 0 4 35.444 70.887 1.32829 318.8 8.1 7.6 5.9
17 4 3 1 36.826 73.652 1.28511 95.4 2.4 2.3 6.0
18 2 2 4 38.701 77.403 1.23193 358.6 9.1 8.5 6.0
19 3 1 4 40.297 80.594 1.191 66.4 1.7 1.6 6.1
20 5 1 2 40.729 81.458 1.18054 272.8 6.9 6.4 6.1
21 4 4 0 41.4 82.799 1.16478 80.0 2.0 1.9 6.1
22 6 0 0 44.541 89.083 1.09817 216.0 5.5 5.0 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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