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
2
(Sc,Y,Yb,Zr)(P,Si)O(4)
Tetragonal * I4(1)/amd Z = 4
R =0.0389 NR =84
16 .3 .1904
Ref.Str.:
Y. Maelo, Y. Lulzac et al. (2002)
* Canad. Mineral., 40, 1657-1673
Reserv:
There are U(eq) in the article
The mineral from Saint-Aubin-Des-Cheteaux, France
The coordinate "z" of position "O" is corrected. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.587 alpha = 90.0
b = 6.587 beta = 90.0
c = 5.809 gamma = 90.0
Unit cell volume (cub. angs.) = 252.04
Molar volume ( cub.cm/mol.) = 37.95
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5 0.25 0.125 0.0 Sc = 0.9 , Y = 0.05, Zr = 0.05
2 0.5 0.25 0.625 0.0 P = 0.95, Si = 0.05
3 0.1806 0.25 0.0436 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.25 0.125
2 2 0.5 0.25 0.625
3 3 0.1806 0.25 0.0436
4 1 0.5 0.75 0.875
5 2 0.5 0.75 0.375
6 3 0.8194 0.75 0.9564
7 3 0.8194 0.25 0.0436
8 3 0.1806 0.75 0.9564
9 1 0.0 0.25 0.375
10 2 0.0 0.25 0.875
11 3 0.6806 0.25 0.4564
12 1 0.0 0.75 0.625
13 2 0.0 0.75 0.125
14 3 0.3194 0.75 0.5436
15 3 0.3194 0.25 0.4564
16 3 0.6806 0.75 0.5436
17 3 0.5 0.4306 0.7936
18 3 0.0 0.5694 0.2936
19 3 0.0 0.0694 0.7064
20 3 0.5 0.9306 0.2064
21 3 0.5 0.0694 0.7936
22 3 0.0 0.9306 0.2936
23 3 0.0 0.4306 0.7064
24 3 0.5 0.5694 0.2064
X-ray density (g/cm cub.) = 3.8
MU (1/cm) = 307.681 Mass attenuation coefficient (cm**2/g) = 81.037
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Sc ,Y ,Zr 2.796 8
2.1564 3
2.1564 3
2.263 3
2.263 3
2.263 3
2.1564 3
2.263 3
2.1564 3
2 P ,Si 2.232 4
1.5409 3
1.5409 3
1.5409 3
1.5409 3
3 O 3.264 10
2.3792 3
2.5663 3
2.8197 3
2.8197 3
2.5821 3
3.122 3
2.8197 3
2.8197 3
2.5821 3
3.122 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 10.183 20.367 0.115 61.07 8 11.5 102.5
2 2 0 0 13.526 27.051 0.152 33.72 4 139.7 4142.0
3 2 1 1 17.049 34.097 0.19 20.51 16 9.0 41.9
4 1 1 2 18.212 36.425 0.203 17.75 8 89.7 1799.2
5 2 2 0 19.315 38.629 0.215 15.6 4 51.2 257.7
6 2 0 2 20.708 41.415 0.23 13.36 8 58.2 568.9
7 3 0 1 22.027 44.054 0.243 11.63 8 64.4 606.7
8 1 0 3 24.496 48.993 0.269 9.14 8 53.2 325.3
9 3 2 1 26.231 52.462 0.287 7.82 16 41.3 336.3
10 3 1 2 27.069 54.138 0.295 7.28 16 102.1 1913.7
11 4 0 0 27.889 55.778 0.304 6.81 4 118.4 601.1
12 2 1 3 28.428 56.855 0.309 6.52 16 8.5 11.8
13 4 1 1 30.004 60.007 0.325 5.77 16 0.1 0.0
14 4 2 0 31.532 63.063 0.339 5.17 8 62.2 252.3
15 3 0 3 32.032 64.065 0.344 5.0 8 15.2 14.5
16 0 0 4 32.033 64.066 0.344 4.99 2 59.1 54.9
17 4 0 2 32.528 65.055 0.349 4.83 8 28.4 49.2
18 3 3 2 34.233 68.467 0.365 4.34 8 109.9 659.9
19 3 2 3 35.428 70.855 0.376 4.05 16 17.7 31.8
20 2 0 4 35.428 70.856 0.376 4.04 8 77.0 302.2
21 4 2 2 35.9 71.8 0.381 3.94 16 10.4 10.7
22 4 3 1 36.837 73.675 0.389 3.75 16 33.7 107.6
23 5 0 1 36.837 73.675 0.389 3.75 8 1.6 0.1
24 4 1 3 38.688 77.375 0.406 3.44 16 14.8 19.1
25 2 2 4 38.688 77.376 0.406 3.44 8 92.0 366.0
26 5 2 1 40.057 80.114 0.418 3.25 16 11.8 11.4
27 3 1 4 40.285 80.57 0.42 3.22 16 28.6 66.4
28 5 1 2 40.737 81.475 0.424 3.17 16 61.0 296.7
29 4 4 0 41.415 82.83 0.429 3.09 4 67.4 88.6
30 1 0 5 42.318 84.635 0.437 3.01 8 9.7 3.6
31 6 0 0 44.558 89.117 0.455 2.85 4 112.0 225.3
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 10.183 20.367 4.35681 102.5 2.5 2.5 5.6
2 2 0 0 13.526 27.051 3.2935 4142.0 100.0 100.0 5.6
3 2 1 1 17.049 34.097 2.62729 41.9 1.0 1.0 5.7
4 1 1 2 18.212 36.425 2.46457 1799.2 43.4 43.1 5.7
5 2 2 0 19.315 38.629 2.32886 257.7 6.2 6.2 5.7
6 2 0 2 20.708 41.415 2.17841 568.9 13.7 13.6 5.7
7 3 0 1 22.027 44.054 2.05385 606.7 14.6 14.4 5.7
8 1 0 3 24.496 48.993 1.85773 325.3 7.9 7.7 5.7
9 3 2 1 26.231 52.462 1.74275 336.3 8.1 7.9 5.8
10 3 1 2 27.069 54.138 1.6927 1913.7 46.2 44.9 5.8
11 4 0 0 27.889 55.778 1.64675 601.1 14.5 14.1 5.8
12 4 2 0 31.532 63.063 1.4729 252.3 6.1 5.8 5.9
13 0 0 4 32.033 64.066 1.45225 69.4 1.7 1.6 5.9
14 4 0 2 32.528 65.055 1.43253 49.2 1.2 1.1 5.9
15 3 3 2 34.233 68.467 1.36923 659.9 15.9 15.2 5.9
16 2 0 4 35.428 70.856 1.3288 334.0 8.1 7.6 5.9
17 4 3 1 36.837 73.675 1.28478 107.7 2.6 2.5 6.0
18 2 2 4 38.688 77.376 1.23229 385.1 9.3 8.7 6.0
19 3 1 4 40.285 80.57 1.1913 66.4 1.6 1.5 6.1
20 5 1 2 40.737 81.475 1.18034 296.7 7.2 6.6 6.1
21 4 4 0 41.415 82.83 1.16443 88.6 2.1 2.0 6.1
22 6 0 0 44.558 89.117 1.09783 225.3 5.4 4.9 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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