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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ZIROITE
3, syn, Pm-baddeleyite, f-baddeleyite
ZrO(2)
Tetragonal * P4(2)/nmc Z = 2
*P4(2)/nmc
18 .10 .22
Ref.Str.:
Bouvier P., Djurado E., Lucazeau G., Le Bihan T. (2000)
* Physical Review, S 3, B 62, 8731-8737
R: IMA2022-013. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.5948 alpha = 90.0
b = 3.5948 beta = 90.0
c = 5.1824 gamma = 90.0
Unit cell volume (cub. angs.) = 66.97
Molar volume ( cub.cm/mol.) = 20.17
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.75 0.25 0.0 Zr = 1.00
2 0.25 0.25 0.057 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.75 0.25
2 2 0.25 0.25 0.057
3 1 0.75 0.25 0.75
4 2 0.25 0.25 0.557
5 2 0.75 0.75 0.943
6 2 0.75 0.75 0.443
X-ray density (g/cm cub.) = 6.11
MU (1/cm) = 664.914 Mass attenuation coefficient (cm**2/g) = 108.851
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zr 2.616 8
2.057 2
2.057 2
2.4004 2
2.4004 2
2.4004 2
2.4004 2
2.057 2
2.057 2
2 O 3.264 10
2.5912 2
2.5912 2
2.6097 2
2.6097 2
2.6097 2
2.6097 2
3.2346 2
3.2346 2
3.2346 2
3.2346 2
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 15.116 30.233 0.169 26.6 8 65.0 20049.3
2 0 0 2 17.294 34.587 0.193 19.89 2 45.3 1821.2
3 1 1 0 17.64 35.28 0.197 19.04 4 39.5 2655.1
4 1 0 2 21.497 42.993 0.238 12.29 8 13.3 385.3
5 1 1 2 25.119 50.237 0.276 8.64 8 69.2 7368.1
6 2 0 0 25.376 50.751 0.278 8.44 4 73.2 4031.9
7 2 0 1 26.975 53.949 0.294 7.34 8 0.0 0.0
8 1 0 3 29.651 59.302 0.321 5.93 8 52.1 2864.6
9 2 1 1 30.11 60.22 0.326 5.73 16 51.7 5463.7
10 2 0 2 31.437 62.874 0.339 5.2 8 39.7 1463.1
11 2 1 2 34.323 68.646 0.366 4.31 16 8.9 120.8
12 0 0 4 36.48 72.959 0.386 3.82 2 49.3 413.8
13 2 2 0 37.305 74.611 0.393 3.66 4 59.5 1157.4
14 2 0 3 38.203 76.407 0.401 3.51 8 0.0 0.0
15 1 0 4 39.196 78.391 0.41 3.36 8 11.8 83.2
16 2 1 3 40.883 81.767 0.425 3.15 16 45.2 2292.6
17 3 0 1 41.284 82.567 0.428 3.11 8 45.0 1121.0
18 1 1 4 41.86 83.719 0.433 3.05 8 43.1 1013.3
19 2 2 2 42.457 84.915 0.438 3.0 8 36.1 696.0
20 3 1 0 42.656 85.313 0.44 2.98 8 33.3 590.3
21 3 1 1 43.925 87.849 0.45 2.89 16 0.0 0.0
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 15.116 30.233 2.95375 20049.3 100.0 100.0 5.6
2 0 0 2 17.294 34.587 2.5912 1821.2 9.1 9.0 5.7
3 1 1 0 17.64 35.28 2.54191 2655.1 13.2 13.2 5.7
4 1 0 2 21.497 42.993 2.10203 385.3 1.9 1.9 5.7
5 1 1 2 25.119 50.237 1.81458 7368.1 36.7 36.0 5.8
6 2 0 0 25.376 50.751 1.7974 4031.9 20.1 19.7 5.8
7 1 0 3 29.651 59.302 1.55702 2864.6 14.3 13.8 5.8
8 2 1 1 30.11 60.22 1.53546 5463.7 27.3 26.4 5.8
9 2 0 2 31.437 62.874 1.47688 1463.1 7.3 7.0 5.9
10 0 0 4 36.48 72.959 1.2956 413.8 2.1 2.0 6.0
11 2 2 0 37.305 74.611 1.27095 1157.4 5.8 5.4 6.0
12 2 1 3 40.883 81.767 1.17686 2292.6 11.4 10.6 6.1
13 3 0 1 41.284 82.567 1.16747 1121.0 5.6 5.2 6.1
14 1 1 4 41.86 83.719 1.15431 1013.3 5.1 4.7 6.1
15 2 2 2 42.457 84.915 1.14108 696.0 3.5 3.2 6.1
16 3 1 0 42.656 85.313 1.13678 590.3 2.9 2.7 6.1
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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