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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PYROCHLORE
5, t-pyrochlore, s-pyrochlore
(Na,Ca,Ce)(2)(Nb,Ti,Fe,Zr)(2)O(6)F
Cubic F d3m Z = 8
Fd3m
24 .2 .1992
Ref.Str.:
Perrault G. (1968)
* Canad. Mineral., 9, 383-402
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.4205 alpha = 90.0
b = 10.4205 beta = 90.0
c = 10.4205 gamma = 90.0
Unit cell volume (cub. angs.) = 1131.53
Molar volume ( cub.cm/mol.) = 85.2
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.625 0.625 0.625 0.0 Nb = 0.93, Ti = 0.05, Fe = 0.02
2 0.125 0.125 0.125 0.0 Ca = 0.53, Na = 0.36, Ce = 0.01
3 0.0 0.0 0.0 0.0 F = 0.9 , O = 0.1
4 0.33 0.0 0.0 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.625 0.625 0.625
2 2 0.125 0.125 0.125
3 3 0.0 0.0 0.0
4 4 0.33 0.0 0.0
5 1 0.125 0.375 0.875
6 1 0.375 0.875 0.125
7 1 0.875 0.125 0.375
8 2 0.625 0.875 0.375
9 2 0.875 0.375 0.625
10 2 0.375 0.625 0.875
11 3 0.75 0.75 0.25
12 3 0.0 0.5 0.5
13 3 0.25 0.75 0.75
14 4 0.75 0.08 0.25
15 4 0.67 0.5 0.5
16 4 0.25 0.42 0.75
17 1 0.125 0.875 0.375
18 1 0.875 0.375 0.125
19 1 0.375 0.125 0.875
20 2 0.625 0.375 0.875
21 2 0.375 0.875 0.625
22 2 0.875 0.625 0.375
23 3 0.75 0.25 0.75
24 3 0.5 0.0 0.5
25 4 0.75 0.58 0.75
26 4 0.17 0.0 0.5
27 4 0.75 0.42 0.25
28 1 0.375 0.375 0.625
29 1 0.375 0.625 0.375
30 1 0.125 0.625 0.125
31 1 0.875 0.625 0.875
32 1 0.125 0.125 0.625
33 1 0.625 0.375 0.375
34 1 0.625 0.125 0.125
35 1 0.625 0.875 0.875
36 1 0.875 0.875 0.625
37 2 0.875 0.875 0.125
38 2 0.875 0.125 0.875
39 2 0.625 0.125 0.625
40 2 0.375 0.125 0.375
41 2 0.625 0.625 0.125
42 2 0.125 0.875 0.875
43 2 0.125 0.625 0.625
44 2 0.125 0.375 0.375
45 2 0.375 0.375 0.125
46 3 0.25 0.25 0.25
47 3 0.5 0.5 0.0
48 4 0.67 0.0 0.0
49 4 0.75 0.92 0.75
50 4 0.83 0.0 0.5
51 4 0.25 0.92 0.25
52 4 0.83 0.5 0.0
53 4 0.25 0.08 0.75
54 4 0.33 0.5 0.5
55 4 0.25 0.58 0.25
56 4 0.17 0.5 0.0
57 4 0.0 0.33 0.0
58 4 0.08 0.75 0.25
59 4 0.5 0.67 0.5
60 4 0.42 0.25 0.75
61 4 0.58 0.75 0.75
62 4 0.0 0.17 0.5
63 4 0.42 0.75 0.25
64 4 0.0 0.67 0.0
65 4 0.92 0.75 0.75
66 4 0.0 0.83 0.5
67 4 0.92 0.25 0.25
68 4 0.5 0.83 0.0
69 4 0.08 0.25 0.75
70 4 0.5 0.33 0.5
71 4 0.58 0.25 0.25
72 4 0.5 0.17 0.0
73 4 0.0 0.0 0.33
74 4 0.25 0.75 0.08
75 4 0.5 0.5 0.67
76 4 0.75 0.25 0.42
77 4 0.75 0.75 0.58
78 4 0.0 0.5 0.17
79 4 0.25 0.75 0.42
80 4 0.0 0.0 0.67
81 4 0.75 0.75 0.92
82 4 0.0 0.5 0.83
83 4 0.25 0.25 0.92
84 4 0.5 0.0 0.83
85 4 0.75 0.25 0.08
86 4 0.5 0.5 0.33
87 4 0.25 0.25 0.58
88 4 0.5 0.0 0.17
X-ray density (g/cm cub.) = 4.18
MU (1/cm) = 444.731 Mass attenuation coefficient (cm**2/g) = 106.335
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Nb ,Ti ,Fe 2.592 6
1.9008 4
1.9008 4
1.9008 4
1.9008 4
1.9008 4
1.9008 4
2 Ca ,Na ,Ce 2.88 8
2.2561 3
2.8208 4
2.2561 3
2.8208 4
2.8208 4
2.8208 4
2.8208 4
2.8208 4
3 F ,O 3.264 0
4 O 3.264 8
2.8595 4
2.8595 4
2.5053 4
2.5053 4
2.8595 4
2.8595 4
2.5053 4
2.5053 4
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 7.356 14.712 0.083 119.05 8 260.6 5053.1
2 2 2 0 12.068 24.136 0.136 42.88 12 54.3 118.3
3 1 1 3 14.192 28.383 0.159 30.44 24 211.9 2561.5
4 2 2 2 14.837 29.673 0.166 27.69 8 714.8 8838.0
5 4 0 0 17.198 34.396 0.192 20.13 6 484.9 2217.3
6 3 3 1 18.797 37.593 0.209 16.56 24 24.5 18.7
7 4 2 0 19.304 38.608 0.215 15.62 24 0.0 0.0
8 2 2 4 21.231 42.462 0.235 12.63 24 73.5 127.9
9 1 1 5 22.588 45.175 0.249 10.99 24 95.1 186.1
10 3 3 3 22.588 45.175 0.249 10.99 8 345.4 819.3
11 4 4 0 24.718 49.436 0.271 8.96 12 656.7 3620.5
12 5 3 1 25.933 51.865 0.284 8.03 48 114.7 395.8
13 4 4 2 26.329 52.657 0.288 7.76 24 0.0 0.0
14 6 2 0 27.873 55.745 0.303 6.82 24 135.2 233.7
15 3 3 5 28.994 57.989 0.315 6.23 24 225.8 595.5
16 2 2 6 29.362 58.724 0.318 6.06 24 557.5 3530.4
17 4 4 4 30.806 61.612 0.332 5.44 8 584.8 1162.8
18 1 1 7 31.863 63.726 0.343 5.05 24 160.4 243.8
19 5 5 1 31.863 63.726 0.343 5.05 24 173.8 286.1
20 6 4 0 32.211 64.422 0.346 4.94 24 0.0 0.0
21 6 4 2 33.584 67.169 0.359 4.51 48 35.5 21.3
22 5 5 3 34.596 69.192 0.369 4.24 24 143.6 164.0
23 7 3 1 34.596 69.192 0.369 4.24 48 155.9 386.7
24 8 0 0 36.253 72.507 0.384 3.87 6 604.1 661.3
25 3 3 7 37.233 74.466 0.393 3.68 24 44.4 13.6
26 4 4 6 37.557 75.115 0.396 3.62 24 0.0 0.0
27 8 2 0 37.557 75.115 0.396 3.62 24 0.0 0.0
28 2 2 8 38.846 77.692 0.407 3.41 24 52.5 17.6
29 6 6 0 38.846 77.692 0.407 3.41 12 172.6 95.3
30 5 5 5 39.804 79.608 0.416 3.28 8 82.5 13.9
31 7 5 1 39.804 79.608 0.416 3.28 48 93.3 107.0
32 6 6 2 40.122 80.244 0.418 3.24 24 478.1 1387.9
33 8 4 0 41.388 82.776 0.429 3.1 24 445.9 1154.6
34 1 1 9 42.333 84.666 0.437 3.01 24 98.1 54.3
35 7 5 3 42.333 84.666 0.437 3.01 48 97.4 106.9
36 8 4 2 42.647 85.295 0.44 2.98 48 0.0 0.0
37 6 6 4 43.902 87.804 0.45 2.89 24 93.1 46.9
38 9 3 1 44.842 89.683 0.458 2.84 48 178.2 337.7
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 7.356 14.712 6.01628 5053.1 57.2 57.8 5.6
2 2 2 0 12.068 24.136 3.6842 118.3 1.3 1.3 5.6
3 1 1 3 14.192 28.383 3.1419 2561.5 29.0 29.0 5.6
4 2 2 2 14.837 29.673 3.00814 8838.0 100.0 100.0 5.6
5 4 0 0 17.198 34.396 2.60512 2217.3 25.1 25.0 5.7
6 2 2 4 21.231 42.462 2.12708 127.9 1.4 1.4 5.7
7 3 3 3 22.588 45.175 2.00543 1005.4 11.4 11.2 5.7
8 4 4 0 24.718 49.436 1.8421 3620.5 41.0 40.2 5.7
9 5 3 1 25.933 51.865 1.76139 395.8 4.5 4.4 5.8
10 6 2 0 27.873 55.745 1.64763 233.7 2.6 2.6 5.8
11 3 3 5 28.994 57.989 1.58911 595.5 6.7 6.5 5.8
12 2 2 6 29.362 58.724 1.57095 3530.4 39.9 38.7 5.8
13 4 4 4 30.806 61.612 1.50407 1162.8 13.2 12.7 5.8
14 5 5 1 31.863 63.726 1.45916 529.9 6.0 5.8 5.9
15 7 3 1 34.596 69.192 1.35663 550.7 6.2 5.9 5.9
16 8 0 0 36.253 72.507 1.30256 661.3 7.5 7.1 5.9
17 6 6 0 38.846 77.692 1.22807 113.0 1.3 1.2 6.0
18 7 5 1 39.804 79.608 1.20326 120.9 1.4 1.3 6.0
19 6 6 2 40.122 80.244 1.19531 1387.9 15.7 14.6 6.0
20 8 4 0 41.388 82.776 1.16505 1154.6 13.1 12.1 6.1
21 7 5 3 42.333 84.666 1.1438 161.2 1.8 1.7 6.1
22 9 3 1 44.842 89.683 1.09237 337.7 3.8 3.5 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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