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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STRUVERITE
1, t-rutile
[Ti(0.6)Ta(0.2)Nb(0.1)Fe'''(0.2)]O(2)
Tetragonal P 4(2)/mnm Z = 2
P4(2)/mnm
28 .1 .1905
Ref.Str.:
A. Bolzan, C. Fong, B.J. Kennedy and C.J. Howard (1997)
* Acta Cryst., B53, 373-380
Ref.Composition & Lattice:
B.H. Flinter (1964)
* Amer. Mineral., 49, 792-794
Reserv:
The coordinates of atoms are from rutile. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.645 alpha = 90.0
b = 4.645 beta = 90.0
c = 2.999 gamma = 90.0
Unit cell volume (cub. angs.) = 64.71
Molar volume ( cub.cm/mol.) = 19.49
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 Ti = 0.6 , Fe = 0.2 , Ta = 0.2
2 0.3053 0.3053 0.0 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 0.3053 0.3053 0.0
3 2 0.6947 0.6947 0.0
4 1 0.5 0.5 0.5
5 2 0.1947 0.8053 0.5
6 2 0.8053 0.1947 0.5
X-ray density (g/cm cub.) = 5.55
MU (1/cm) = 966.731 Mass attenuation coefficient (cm**2/g) = 174.302
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ti ,Fe ,Ta 2.592 6
2.0055 2
2.0055 2
1.9709 2
1.9709 2
1.9709 2
1.9709 2
2 O 3.264 11
2.999 2
2.999 2
2.558 2
2.8118 2
2.8118 2
2.8118 2
2.8118 2
2.8118 2
2.8118 2
2.8118 2
2.8118 2
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 1 0 15.803 31.606 0.152 24.18 4 58.8 7977.7
2 1 0 1 20.794 41.589 0.198 13.23 8 44.4 4975.3
3 2 0 0 22.652 45.303 0.215 10.92 4 34.3 1224.1
4 1 1 1 23.821 47.642 0.226 9.74 8 18.4 627.9
5 2 1 0 25.505 51.01 0.241 8.34 8 11.9 226.8
6 2 1 1 31.587 63.174 0.293 5.15 16 49.4 4795.2
7 2 2 0 33.001 66.002 0.304 4.68 4 53.7 1289.0
8 0 0 2 36.62 73.24 0.333 3.79 2 56.9 585.7
9 3 1 0 37.513 75.026 0.34 3.63 8 37.5 972.8
10 2 2 1 38.387 76.774 0.347 3.48 8 5.8 22.2
11 3 0 1 40.552 81.104 0.363 3.19 8 51.8 1632.2
12 1 1 2 40.975 81.95 0.367 3.14 8 41.5 1035.3
13 3 1 1 42.692 85.384 0.379 2.98 16 6.1 41.8
14 3 2 0 43.971 87.943 0.388 2.89 8 4.0 8.9
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 0 15.803 31.606 3.28451 7977.7 100.0 100.0 5.6
2 1 0 1 20.794 41.589 2.5195 4975.3 62.4 61.8 5.7
3 2 0 0 22.652 45.303 2.3225 1224.1 15.3 15.1 5.7
4 1 1 1 23.821 47.642 2.21468 627.9 7.9 7.7 5.7
5 2 1 0 25.505 51.01 2.07731 226.8 2.8 2.8 5.8
6 2 1 1 31.587 63.174 1.70766 4795.2 60.1 57.9 5.9
7 2 2 0 33.001 66.002 1.64226 1289.0 16.2 15.5 5.9
8 0 0 2 36.62 73.24 1.4995 585.7 7.3 7.0 6.0
9 3 1 0 37.513 75.026 1.46888 972.8 12.2 11.5 6.0
10 3 0 1 40.552 81.104 1.37579 1632.2 20.5 19.1 6.1
11 1 1 2 40.975 81.95 1.36407 1035.3 13.0 12.1 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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