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
27, t-pyrochlore, analogue
Y(2)MnSbO(7)
Cubic * Fd3m Z = 8
*Fd3m
12 .4 .19
Ref.Str.:
Kennedy B.J., Hunter B.A. (2000)
* J. Alloys Compd., 302, 94-100
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.37 alpha = 90.0
b = 10.37 beta = 90.0
c = 10.37 gamma = 90.0
Unit cell volume (cub. angs.) = 1115.16
Molar volume ( cub.cm/mol.) = 83.96
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5 0.5 0.5 0.0 Y = 1.00
2 0.0 0.0 0.0 0.0 Mn = 0.5 , Sb = 0.5
3 0.3319 0.125 0.125 0.0 O = 1.00
4 0.375 0.375 0.375 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.5 0.5
2 2 0.0 0.0 0.0
3 3 0.3319 0.125 0.125
4 4 0.375 0.375 0.375
5 3 0.6681 0.875 0.875
6 4 0.625 0.625 0.625
7 1 0.0 0.25 0.75
8 1 0.25 0.75 0.0
9 1 0.75 0.0 0.25
10 2 0.5 0.75 0.25
11 2 0.75 0.25 0.5
12 2 0.25 0.5 0.75
13 3 0.375 0.0819 0.375
14 3 0.4181 0.125 0.625
15 3 0.375 0.1681 0.875
16 4 0.125 0.125 0.625
17 4 0.375 0.875 0.875
18 4 0.625 0.125 0.125
19 3 0.625 0.4181 0.125
20 3 0.0819 0.375 0.375
21 3 0.125 0.8319 0.625
22 4 0.875 0.375 0.875
23 4 0.125 0.625 0.125
24 4 0.875 0.875 0.375
25 1 0.0 0.75 0.25
26 1 0.75 0.25 0.0
27 1 0.25 0.0 0.75
28 2 0.5 0.25 0.75
29 2 0.25 0.75 0.5
30 2 0.75 0.5 0.25
31 3 0.375 0.5819 0.875
32 3 0.9181 0.625 0.625
33 3 0.875 0.1681 0.375
34 3 0.625 0.9181 0.625
35 3 0.5819 0.875 0.375
36 3 0.625 0.8319 0.125
37 1 0.25 0.25 0.5
38 1 0.25 0.5 0.25
39 1 0.0 0.5 0.0
40 1 0.75 0.5 0.75
41 1 0.0 0.0 0.5
42 1 0.5 0.25 0.25
43 1 0.5 0.0 0.0
44 1 0.5 0.75 0.75
45 1 0.75 0.75 0.5
46 2 0.75 0.75 0.0
47 2 0.75 0.0 0.75
48 2 0.5 0.0 0.5
49 2 0.25 0.0 0.25
50 2 0.5 0.5 0.0
51 2 0.0 0.75 0.75
52 2 0.0 0.5 0.5
53 2 0.0 0.25 0.25
54 2 0.25 0.25 0.0
55 3 0.4181 0.625 0.125
56 3 0.875 0.6681 0.875
57 3 0.8319 0.125 0.625
58 3 0.375 0.6681 0.375
59 3 0.8319 0.625 0.125
60 3 0.875 0.0819 0.875
61 3 0.3319 0.625 0.625
62 3 0.875 0.5819 0.375
63 3 0.9181 0.125 0.125
64 3 0.0819 0.875 0.875
65 3 0.625 0.3319 0.625
66 3 0.1681 0.875 0.375
67 3 0.125 0.3319 0.125
68 3 0.1681 0.375 0.875
69 3 0.125 0.4181 0.625
70 3 0.6681 0.375 0.375
71 3 0.125 0.9181 0.125
72 3 0.5819 0.375 0.875
73 3 0.125 0.125 0.3319
74 3 0.875 0.875 0.6681
75 3 0.375 0.375 0.0819
76 3 0.125 0.625 0.4181
77 3 0.875 0.375 0.1681
78 3 0.625 0.125 0.8319
79 3 0.875 0.375 0.5819
80 3 0.625 0.625 0.9181
81 3 0.375 0.875 0.1681
82 3 0.125 0.625 0.8319
83 3 0.625 0.125 0.4181
84 3 0.375 0.375 0.6681
85 3 0.875 0.875 0.0819
86 3 0.625 0.625 0.3319
87 3 0.375 0.875 0.5819
88 3 0.125 0.125 0.9181
X-ray density (g/cm cub.) = 5.56
MU (1/cm) = 877.006 Mass attenuation coefficient (cm**2/g) = 157.869
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Y 2.796 8
2.2452 4
2.2452 4
2.5297 3
2.5297 3
2.5297 3
2.5297 3
2.5297 3
2.5297 3
2 Mn ,Sb 2.724 6
2.0204 3
2.0204 3
2.0204 3
2.0204 3
2.0204 3
2.0204 3
3 O 3.264 9
2.6684 3
2.6684 3
3.0394 4
3.0343 3
3.0343 3
3.0343 3
2.6684 3
2.6684 3
3.0343 3
4 O 3.264 6
3.0394 3
3.0394 3
3.0394 3
3.0394 3
3.0394 3
3.0394 3
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 7.392 14.784 0.084 117.87 8 21.6 35.4
2 2 2 0 12.128 24.256 0.136 42.43 12 23.1 21.8
3 3 1 0 13.585 27.171 0.152 33.4 24 0.0 0.0
4 1 1 3 14.262 28.524 0.16 30.12 24 45.6 120.9
5 2 2 2 14.911 29.821 0.167 27.39 8 1007.1 17873.6
6 4 0 0 17.285 34.569 0.193 19.91 6 693.8 4623.2
7 3 3 1 18.892 37.783 0.21 16.38 24 110.3 384.4
8 2 2 4 21.34 42.679 0.236 12.49 24 60.5 88.3
9 1 1 5 22.704 45.408 0.251 10.86 24 61.7 79.7
10 3 3 3 22.704 45.408 0.251 10.86 8 140.8 138.5
11 4 4 0 24.847 49.693 0.273 8.85 12 1034.4 9141.3
12 5 3 0 25.666 51.332 0.281 8.22 24 0.0 0.0
13 5 3 1 26.068 52.137 0.285 7.94 48 5.7 1.0
14 4 4 2 26.467 52.933 0.289 7.67 24 0.0 0.0
15 6 2 0 28.02 56.041 0.305 6.73 24 45.5 26.9
16 3 3 5 29.149 58.298 0.316 6.16 24 36.3 15.7
17 2 2 6 29.519 59.038 0.32 5.99 24 798.4 7365.2
18 4 4 4 30.972 61.945 0.334 5.38 8 668.0 1543.6
19 7 1 0 31.684 63.368 0.341 5.12 24 0.0 0.0
20 1 1 7 32.037 64.073 0.344 4.99 24 44.9 19.4
21 5 5 1 32.037 64.073 0.344 4.99 24 62.5 37.6
22 6 4 2 33.77 67.54 0.361 4.46 48 9.1 1.4
23 5 5 3 34.789 69.578 0.37 4.2 24 35.7 10.3
24 7 3 1 34.789 69.578 0.37 4.2 48 63.5 65.4
25 8 0 0 36.458 72.917 0.386 3.82 6 822.1 1247.3
26 3 3 7 37.445 74.891 0.395 3.64 24 110.9 86.3
27 4 4 6 37.772 75.545 0.398 3.58 24 0.0 0.0
28 2 2 8 39.071 78.142 0.409 3.38 24 84.7 46.8
29 6 6 0 39.071 78.142 0.409 3.38 12 76.7 19.2
30 7 5 0 39.716 79.431 0.415 3.29 24 0.0 0.0
31 5 5 5 40.037 80.074 0.418 3.25 8 89.9 16.9
32 7 5 1 40.037 80.074 0.418 3.25 48 3.0 0.1
33 6 6 2 40.358 80.715 0.42 3.21 24 688.1 2934.1
34 8 4 0 41.635 83.269 0.431 3.07 24 614.2 2237.6
35 1 1 9 42.588 85.176 0.439 2.99 24 10.8 0.7
36 7 5 3 42.588 85.176 0.439 2.99 48 47.8 26.3
37 8 4 2 42.905 85.81 0.442 2.96 48 0.0 0.0
38 6 6 4 44.171 88.342 0.452 2.87 24 45.9 11.7
39 9 3 0 44.804 89.607 0.457 2.84 24 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 2 2 2 14.911 29.821 2.99356 17873.6 100.0 100.0 5.6
2 4 0 0 17.285 34.569 2.5925 4623.2 25.9 25.8 5.7
3 3 3 1 18.892 37.783 2.37904 384.4 2.2 2.1 5.7
4 3 3 3 22.704 45.408 1.99571 218.2 1.2 1.2 5.7
5 4 4 0 24.847 49.693 1.83317 9141.3 51.1 50.1 5.7
6 2 2 6 29.519 59.038 1.56334 7365.2 41.2 39.9 5.8
7 4 4 4 30.972 61.945 1.49678 1543.6 8.6 8.3 5.8
8 8 0 0 36.458 72.917 1.29625 1247.3 7.0 6.6 6.0
9 6 6 2 40.358 80.715 1.18952 2934.1 16.4 15.3 6.1
10 8 4 0 41.635 83.269 1.1594 2237.6 12.5 11.6 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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