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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ZIROITE
2, syn, Pm-baddeleyite, f-baddeleyite
ZrO(2)
Tetragonal P 4(2)/nmc Z = 2
P4(2)/nmc
18 .10 .22
Ref.Str.:
Bouvier P., Dianoux A.J., Djurado E., Lucazeau G.,
Ritter C. (2001)
* International J. Inorg. Materials, 3, 647-654
R: IMA2022-013. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.5781 alpha = 90.0
b = 3.5781 beta = 90.0
c = 5.1623 gamma = 90.0
Unit cell volume (cub. angs.) = 66.09
Molar volume ( cub.cm/mol.) = 19.9
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Zr = 1.00
2 0.0 0.5 0.0484 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.0 0.5 0.0484
3 2 0.5 0.0 0.9516
4 1 0.5 0.5 0.5
5 2 0.5 0.0 0.4516
6 2 0.0 0.5 0.5484
X-ray density (g/cm cub.) = 6.19
MU (1/cm) = 673.748 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 4
1.8064 2
1.8064 2
1.8064 2
1.8064 2
2 O 3.264 6
2.579 2
2.579 2
2.579 2
2.579 2
2.5812 2
2.5812 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 15.185 30.369 0.17 26.35 8 64.9 20342.5
2 0 0 2 17.363 34.726 0.194 19.71 2 81.7 6023.6
3 1 1 0 17.725 35.45 0.198 18.84 4 39.5 2694.8
4 1 0 2 21.59 43.181 0.239 12.17 8 11.5 294.8
5 1 1 2 25.234 50.468 0.277 8.55 8 40.9 2620.1
6 2 0 0 25.503 51.005 0.279 8.34 4 73.0 4072.9
7 2 0 1 27.108 54.217 0.296 7.26 8 0.0 0.0
8 1 0 3 29.783 59.565 0.322 5.87 8 52.0 2901.2
9 2 1 1 30.263 60.526 0.327 5.66 16 51.6 5522.8
10 2 0 2 31.592 63.184 0.34 5.15 8 62.6 3699.7
11 2 1 2 34.498 68.995 0.368 4.27 16 7.7 92.1
12 0 0 4 36.645 73.289 0.387 3.79 2 51.8 465.9
13 2 2 0 37.51 75.019 0.395 3.63 4 59.3 1169.5
14 2 0 3 38.396 76.792 0.403 3.48 8 0.0 0.0
15 1 0 4 39.382 78.764 0.412 3.34 8 11.1 75.3
16 2 1 3 41.097 82.195 0.427 3.13 16 45.1 2325.8
17 3 0 1 41.517 83.034 0.43 3.08 8 44.9 1136.5
18 1 1 4 42.068 84.136 0.435 3.03 8 40.7 921.0
19 2 2 2 42.695 85.389 0.44 2.98 8 53.3 1550.7
20 3 1 0 42.903 85.807 0.442 2.96 8 33.3 600.0
21 3 1 1 44.181 88.361 0.452 2.87 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 15.185 30.369 2.94077 20342.5 100.0 100.0 5.6
2 0 0 2 17.363 34.726 2.58115 6023.6 29.6 29.5 5.7
3 1 1 0 17.725 35.45 2.5301 2694.8 13.2 13.2 5.7
4 1 0 2 21.59 43.181 2.09333 294.8 1.4 1.4 5.7
5 1 1 2 25.234 50.468 1.80683 2620.1 12.9 12.6 5.8
6 2 0 0 25.503 51.005 1.78905 4072.9 20.0 19.6 5.8
7 1 0 3 29.783 59.565 1.55076 2901.2 14.3 13.8 5.8
8 2 1 1 30.263 60.526 1.52843 5522.8 27.1 26.2 5.8
9 2 0 2 31.592 63.184 1.47038 3699.7 18.2 17.5 5.9
10 0 0 4 36.645 73.289 1.29058 465.9 2.3 2.2 6.0
11 2 2 0 37.51 75.019 1.26505 1169.5 5.7 5.4 6.0
12 2 1 3 41.097 82.195 1.17181 2325.8 11.4 10.6 6.1
13 3 0 1 41.517 83.034 1.16209 1136.5 5.6 5.2 6.1
14 1 1 4 42.068 84.136 1.14965 921.0 4.5 4.2 6.1
15 2 2 2 42.695 85.389 1.13595 1550.7 7.6 7.0 6.1
16 3 1 0 42.903 85.807 1.13149 600.0 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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