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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PYROCHLORE
12, t-pyrochlore, analogue
Y(2)Sn(2)O(7)
Cubic F d3m Z = 8
Fd3m
3 .2 .1998
Ref.Str.:
Brisse F., Knop O. (1968)
* Canad. J. Chem., 46, 859-873
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.3725 alpha = 90.0
b = 10.3725 beta = 90.0
c = 10.3725 gamma = 90.0
Unit cell volume (cub. angs.) = 1115.96
Molar volume ( cub.cm/mol.) = 84.02
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 Sn = 1.00
2 0.125 0.125 0.125 0.0 Y = 1.00
3 0.0 0.0 0.0 0.0 O = 1.00
4 0.278 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 0.278 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 0.028 0.25
15 4 0.722 0.5 0.5
16 4 0.25 0.472 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 0.528 0.75
26 4 0.222 0.0 0.5
27 4 0.75 0.472 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 0.722 0.0 0.0
49 4 0.75 0.972 0.75
50 4 0.778 0.0 0.5
51 4 0.25 0.972 0.25
52 4 0.778 0.5 0.0
53 4 0.25 0.028 0.75
54 4 0.278 0.5 0.5
55 4 0.25 0.528 0.25
56 4 0.222 0.5 0.0
57 4 0.0 0.278 0.0
58 4 0.028 0.75 0.25
59 4 0.5 0.722 0.5
60 4 0.472 0.25 0.75
61 4 0.528 0.75 0.75
62 4 0.0 0.222 0.5
63 4 0.472 0.75 0.25
64 4 0.0 0.722 0.0
65 4 0.972 0.75 0.75
66 4 0.0 0.778 0.5
67 4 0.972 0.25 0.25
68 4 0.5 0.778 0.0
69 4 0.028 0.25 0.75
70 4 0.5 0.278 0.5
71 4 0.528 0.25 0.25
72 4 0.5 0.222 0.0
73 4 0.0 0.0 0.278
74 4 0.25 0.75 0.028
75 4 0.5 0.5 0.722
76 4 0.75 0.25 0.472
77 4 0.75 0.75 0.528
78 4 0.0 0.5 0.222
79 4 0.25 0.75 0.472
80 4 0.0 0.0 0.722
81 4 0.75 0.75 0.972
82 4 0.0 0.5 0.778
83 4 0.25 0.25 0.972
84 4 0.5 0.0 0.778
85 4 0.75 0.25 0.028
86 4 0.5 0.5 0.278
87 4 0.25 0.25 0.528
88 4 0.5 0.0 0.222
X-ray density (g/cm cub.) = 6.27
MU (1/cm) = 1022.021 Mass attenuation coefficient (cm**2/g) = 162.911
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Sn 2.856 6
2.0915 4
2.0915 4
2.0915 4
2.0915 4
2.0915 4
2.0915 4
2 Y 2.796 8
2.2457 3
2.425 4
2.2457 3
2.425 4
2.425 4
2.425 4
2.425 4
2.425 4
3 O 3.264 6
2.8836 4
2.8836 4
2.8836 4
2.8836 4
2.8836 4
2.8836 4
4 O 3.264 9
2.8836 3
2.6255 4
2.6255 4
3.2565 4
3.2565 4
2.6255 4
2.6255 4
3.2565 4
3.2565 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 7.39 14.78 0.083 117.93 8 92.5 648.8
2 2 2 0 12.125 24.25 0.136 42.46 12 40.7 67.9
3 1 1 3 14.259 28.517 0.16 30.14 24 131.1 997.6
4 2 2 2 14.907 29.814 0.167 27.41 8 1182.1 24603.1
5 4 0 0 17.28 34.561 0.193 19.92 6 836.7 6717.6
6 3 3 1 18.887 37.774 0.21 16.39 24 5.0 0.8
7 4 2 0 19.397 38.794 0.216 15.45 24 0.0 0.0
8 2 2 4 21.334 42.668 0.236 12.5 24 49.9 60.1
9 1 1 5 22.698 45.396 0.25 10.87 24 39.4 32.5
10 3 3 3 22.698 45.396 0.25 10.87 8 183.8 235.8
11 4 4 0 24.84 49.68 0.273 8.86 12 1232.1 12957.5
12 5 3 1 26.062 52.123 0.285 7.94 48 66.9 137.0
13 4 4 2 26.46 52.92 0.289 7.67 24 0.0 0.0
14 6 2 0 28.013 56.026 0.305 6.74 24 4.5 0.3
15 3 3 5 29.141 58.283 0.316 6.16 24 99.3 117.2
16 2 2 6 29.511 59.023 0.32 5.99 24 945.1 10311.8
17 4 4 4 30.964 61.928 0.334 5.38 8 759.7 1995.1
18 1 1 7 32.028 64.056 0.344 5.0 24 19.0 3.5
19 5 5 1 32.028 64.056 0.344 5.0 24 113.1 123.3
20 6 4 0 32.378 64.757 0.348 4.88 24 0.0 0.0
21 6 4 2 33.761 67.521 0.361 4.46 48 9.3 1.5
22 5 5 3 34.779 69.558 0.37 4.2 24 40.5 13.3
23 7 3 1 34.779 69.558 0.37 4.2 48 127.6 263.3
24 8 0 0 36.448 72.896 0.386 3.83 6 994.9 1825.0
25 3 3 7 37.435 74.87 0.395 3.64 24 27.9 5.5
26 4 4 6 37.762 75.523 0.398 3.58 24 0.0 0.0
27 8 2 0 37.762 75.523 0.398 3.58 24 0.0 0.0
28 2 2 8 39.06 78.12 0.409 3.38 24 58.0 21.9
29 6 6 0 39.06 78.12 0.409 3.38 12 24.6 2.0
30 5 5 5 40.025 80.051 0.417 3.25 8 4.0 0.0
31 7 5 1 40.025 80.051 0.417 3.25 48 72.1 65.2
32 6 6 2 40.346 80.692 0.42 3.21 24 818.8 4150.0
33 8 4 0 41.622 83.245 0.431 3.07 24 697.5 2882.5
34 1 1 9 42.575 85.15 0.439 2.99 24 79.9 36.8
35 7 5 3 42.575 85.15 0.439 2.99 48 16.8 3.2
36 8 4 2 42.892 85.784 0.442 2.96 48 0.0 0.0
37 6 6 4 44.158 88.316 0.452 2.87 24 11.8 0.8
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 7.39 14.78 5.98857 648.8 2.6 2.7 5.6
2 1 1 3 14.259 28.517 3.12743 997.6 4.1 4.1 5.6
3 2 2 2 14.907 29.814 2.99428 24603.1 100.0 100.0 5.6
4 4 0 0 17.28 34.561 2.59313 6717.6 27.3 27.2 5.7
5 3 3 3 22.698 45.396 1.99619 268.3 1.1 1.1 5.7
6 4 4 0 24.84 49.68 1.83362 12957.5 52.7 51.6 5.7
7 2 2 6 29.511 59.023 1.56371 10311.8 41.9 40.6 5.8
8 4 4 4 30.964 61.928 1.49714 1995.1 8.1 7.8 5.8
9 7 3 1 34.779 69.558 1.35038 276.6 1.1 1.1 5.9
10 8 0 0 36.448 72.896 1.29656 1825.0 7.4 7.0 6.0
11 6 6 2 40.346 80.692 1.18981 4150.0 16.9 15.7 6.1
12 8 4 0 41.622 83.245 1.15968 2882.5 11.7 10.8 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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