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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TAZHERANITE
1, f-baddeleyite
(Zr,Ti,Ca)O(2)
Cubic F m3m Z = 4
Fm3m
22 .9 .1906
Ref.Str.:
Konev et. Al. (1969)
* DAN Earth Sci., 186, 142
Reserv:
Tazheran alkalic massif., Siberia, Russia. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.111 alpha = 90.0
b = 5.111 beta = 90.0
c = 5.111 gamma = 90.0
Unit cell volume (cub. angs.) = 133.51
Molar volume ( cub.cm/mol.) = 20.1
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 = 0.5 , Ti = 0.25, Ca = 0.25
2 0.25 0.25 0.25 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 0.25 0.25 0.25
3 2 0.75 0.75 0.75
4 2 0.75 0.25 0.25
5 2 0.75 0.75 0.25
6 2 0.25 0.75 0.25
7 2 0.25 0.75 0.75
8 2 0.25 0.25 0.75
9 2 0.75 0.25 0.75
10 1 0.5 0.0 0.5
11 1 0.5 0.5 0.0
12 1 0.0 0.5 0.5
X-ray density (g/cm cub.) = 4.95
MU (1/cm) = 547.281 Mass attenuation coefficient (cm**2/g) = 110.481
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zr ,Ti ,Ca 2.88 8
2.2131 2
2.2131 2
2.2131 2
2.2131 2
2.2131 2
2.2131 2
2.2131 2
2.2131 2
2 O 3.264 6
2.5555 2
2.5555 2
2.5555 2
2.5555 2
2.5555 2
2.5555 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 1 1 15.132 30.263 0.169 26.54 8 97.8 11387.2
2 2 0 0 17.543 35.086 0.196 19.27 6 47.8 1482.9
3 2 2 0 25.231 50.463 0.277 8.55 12 118.0 8011.9
4 1 1 3 29.99 59.98 0.324 5.78 24 76.2 4513.4
5 2 2 2 31.472 62.943 0.339 5.19 8 45.1 474.6
6 4 0 0 37.074 74.147 0.391 3.71 6 93.8 1096.8
7 3 3 1 41.066 82.132 0.426 3.13 24 65.3 1798.4
8 4 2 0 42.376 84.753 0.438 3.0 24 42.2 720.3
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 1 1 15.132 30.263 2.95084 11387.2 100.0 100.0 5.6
2 2 0 0 17.543 35.086 2.5555 1482.9 13.0 13.0 5.7
3 2 2 0 25.231 50.463 1.80701 8011.9 70.4 68.9 5.8
4 1 1 3 29.99 59.98 1.54102 4513.4 39.6 38.3 5.8
5 2 2 2 31.472 62.943 1.47542 474.6 4.2 4.0 5.9
6 4 0 0 37.074 74.147 1.27775 1096.8 9.6 9.1 6.0
7 3 3 1 41.066 82.132 1.17254 1798.4 15.8 14.7 6.1
8 4 2 0 42.376 84.753 1.14285 720.3 6.3 5.8 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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