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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ZIRCON
13, t-zircon, s-zircon
ZrSiO(4)
Tetragonal * I4(1)/amd Z = 4
*I4(1)/amd
1 .3 .1901
Ref.Str.:
Rios, T. Malcherek, E.K.H. Salje, C. Domeneghetti (2000)
* Acta Cryst., B56, 947-952
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.618 alpha = 90.0
b = 6.618 beta = 90.0
c = 6.019 gamma = 90.0
Unit cell volume (cub. angs.) = 263.62
Molar volume ( cub.cm/mol.) = 39.7
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 Zr = 0.99, Hf = 0.01
2 0.0 0.75 0.625 0.0 Si = 1.00
3 0.0 0.0658 0.1955 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 0.75 0.625
3 3 0.0 0.0658 0.1955
4 1 0.0 0.25 0.875
5 2 0.0 0.25 0.375
6 3 0.0 0.9342 0.8045
7 1 0.5 0.75 0.375
8 2 0.5 0.75 0.875
9 3 0.5 0.0658 0.3045
10 1 0.5 0.25 0.625
11 2 0.5 0.25 0.125
12 3 0.5 0.9342 0.6955
13 3 0.0 0.5658 0.8045
14 3 0.0 0.4342 0.1955
15 3 0.5 0.5658 0.6955
16 3 0.5 0.4342 0.3045
17 3 0.6842 0.25 0.9455
18 3 0.8158 0.75 0.4455
19 3 0.8158 0.25 0.5545
20 3 0.6842 0.75 0.0545
21 3 0.1842 0.25 0.5545
22 3 0.3158 0.75 0.0545
23 3 0.3158 0.25 0.9455
24 3 0.1842 0.75 0.4455
X-ray density (g/cm cub.) = 4.64
MU (1/cm) = 393.772 Mass attenuation coefficient (cm**2/g) = 84.884
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zr ,Hf 2.616 8
2.1326 3
2.282 3
2.282 3
2.1326 3
2.282 3
2.1326 3
2.1326 3
2.282 3
2 Si 2.1 4
1.6289 3
1.6289 3
1.6289 3
1.6289 3
3 O 3.264 10
2.5094 3
2.4381 3
2.8493 3
2.8493 3
2.7643 3
3.0751 3
2.7643 3
3.0751 3
2.8493 3
2.8493 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 9.962 19.923 0.112 63.92 8 64.4 3051.4
2 2 0 0 13.461 26.922 0.151 34.06 4 195.3 7478.5
3 2 1 1 16.859 33.719 0.188 21.02 16 32.9 522.7
4 1 1 2 17.717 35.433 0.198 18.86 8 142.4 4401.4
5 2 2 0 19.221 38.441 0.214 15.77 4 102.6 954.5
6 2 0 2 20.241 40.483 0.225 14.06 8 54.7 484.0
7 3 0 1 21.832 43.664 0.241 11.87 8 106.2 1541.2
8 1 0 3 23.652 47.304 0.26 9.9 8 95.7 1043.5
9 3 2 1 26.023 52.046 0.285 7.97 16 76.8 1081.4
10 3 1 2 26.635 53.27 0.291 7.56 16 155.8 4220.7
11 2 1 3 27.634 55.268 0.301 6.95 16 40.1 257.5
12 4 0 0 27.747 55.494 0.302 6.89 4 171.9 1170.9
13 4 1 1 29.78 59.559 0.322 5.87 16 38.2 197.0
14 0 0 4 30.79 61.581 0.332 5.45 2 123.9 240.5
15 3 0 3 31.263 62.525 0.337 5.27 8 60.4 221.5
16 4 2 0 31.367 62.734 0.338 5.23 8 112.4 760.6
17 4 0 2 32.092 64.184 0.345 4.97 8 24.1 33.3
18 3 3 2 33.793 67.587 0.361 4.46 8 163.3 1367.5
19 2 0 4 34.218 68.436 0.365 4.34 8 128.1 819.4
20 3 2 3 34.665 69.33 0.369 4.23 16 18.7 34.2
21 4 2 2 35.454 70.907 0.377 4.04 16 12.0 13.5
22 4 3 1 36.574 73.148 0.387 3.8 16 68.1 405.8
23 5 0 1 36.574 73.148 0.387 3.8 8 33.7 49.6
24 2 2 4 37.49 74.979 0.395 3.63 8 131.4 721.5
25 4 1 3 37.921 75.841 0.399 3.56 16 48.8 194.8
26 3 1 4 39.086 78.172 0.409 3.38 16 31.5 77.1
27 5 2 1 39.771 79.542 0.415 3.28 16 19.7 29.3
28 5 1 2 40.265 80.53 0.42 3.22 16 101.9 771.0
29 1 0 5 40.57 81.14 0.422 3.19 8 19.9 14.6
30 4 4 0 41.179 82.358 0.427 3.12 4 115.8 240.6
31 2 1 5 43.692 87.383 0.448 2.9 16 55.9 208.9
32 4 0 4 43.785 87.569 0.449 2.9 8 112.3 420.8
33 4 3 3 44.202 88.404 0.453 2.87 16 30.5 61.6
34 5 0 3 44.202 88.404 0.453 2.87 8 70.4 163.9
35 6 0 0 44.295 88.59 0.453 2.87 4 153.7 389.8
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 9.962 19.923 4.45282 3051.4 40.8 41.0 5.6
2 2 0 0 13.461 26.922 3.309 7478.5 100.0 100.0 5.6
3 2 1 1 16.859 33.719 2.65594 522.7 7.0 7.0 5.7
4 1 1 2 17.717 35.433 2.53124 4401.4 58.9 58.4 5.7
5 2 2 0 19.221 38.441 2.33982 954.5 12.8 12.6 5.7
6 2 0 2 20.241 40.483 2.22641 484.0 6.5 6.4 5.7
7 3 0 1 21.832 43.664 2.07127 1541.2 20.6 20.3 5.7
8 1 0 3 23.652 47.304 1.92004 1043.5 14.0 13.7 5.7
9 3 2 1 26.023 52.046 1.75568 1081.4 14.5 14.1 5.8
10 3 1 2 26.635 53.27 1.71819 4220.7 56.4 55.0 5.8
11 2 1 3 27.634 55.268 1.66072 257.5 3.4 3.3 5.8
12 4 0 0 27.747 55.494 1.6545 1170.9 15.7 15.2 5.8
13 4 1 1 29.78 59.559 1.5509 197.0 2.6 2.5 5.8
14 0 0 4 30.79 61.581 1.50475 240.5 3.2 3.1 5.8
15 3 0 3 31.263 62.525 1.48427 221.5 3.0 2.8 5.8
16 4 2 0 31.367 62.734 1.47983 760.6 10.2 9.8 5.9
17 3 3 2 33.793 67.587 1.3849 1367.5 18.3 17.4 5.9
18 2 0 4 34.218 68.436 1.36977 819.4 11.0 10.4 5.9
19 4 3 1 36.574 73.148 1.29271 455.4 6.1 5.7 6.0
20 2 2 4 37.49 74.979 1.26562 721.5 9.6 9.1 6.0
21 4 1 3 37.921 75.841 1.25336 194.8 2.6 2.4 6.0
22 3 1 4 39.086 78.172 1.22173 77.1 1.0 1.0 6.0
23 5 1 2 40.265 80.53 1.19179 771.0 10.3 9.6 6.1
24 4 4 0 41.179 82.358 1.16991 240.6 3.2 3.0 6.1
25 2 1 5 43.692 87.383 1.11509 208.9 2.8 2.6 6.2
26 4 0 4 43.785 87.569 1.1132 420.8 5.6 5.1 6.2
27 5 0 3 44.202 88.404 1.10484 225.5 3.0 2.7 6.2
28 6 0 0 44.295 88.59 1.103 389.8 5.2 4.7 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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