Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
HYDROXYKENOPYROCHLORE
1, t-pyrochlore, DF
([],Ce,Ba)(2)(Nb,Ti)(2)O(6)(OH,F)
Cubic * Fd3m Z = 8
*Fd3m
3 .9 .24
Ref.Str.:
Miyawak, Ritsuro, Momma Koichi, Matsubara Satoshi, Sano Takashi,
Shigeoka Masako, Horiuchi Hiroyuki (2021)
Canad. Mineral., 59(3), 589-601, doi:10.3749/canmin.2000094
L: $Ce0.532 Nd0.035 La0.021 Pr0.010 Sm0.003 Y0.002 Ba0.101 Ca0.030
Pb0.004 Th0.061 U0.007 K0.040 Na0.036 Nb1.368 Ti0.325 P0.095Fe0.091
Al0.082 Zr0.039 O6 (OH)0.846 F0.154$
R: Locality - Araxa mine, Araxa complex, Barreiro, Araxa, Minas Gerais, Brazil.
The coordinates of atoms are from PYROCHLORE [22]. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.59 alpha = 90.0
b = 10.59 beta = 90.0
c = 10.59 gamma = 90.0
Unit cell volume (cub. angs.) = 1187.65
Molar volume ( cub.cm/mol.) = 89.42
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 Ce = 0.4 , Ba = 0.1
2 0.0 0.0 0.0 0.0 Nb = 0.7 , Ti = 0.2 , Pb = 0.1
3 0.3175 0.125 0.125 0.0 O = 1.00
4 0.375 0.375 0.375 0.0 O = 0.85, F = 0.15
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 0.3175 0.125 0.125
4 4 0.375 0.375 0.375
5 3 0.6825 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 0.0675 0.375
14 3 0.4325 0.125 0.625
15 3 0.375 0.1825 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 0.4325 0.125
20 3 0.0675 0.375 0.375
21 3 0.125 0.8175 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 0.5675 0.875
32 3 0.9325 0.625 0.625
33 3 0.875 0.1825 0.375
34 3 0.625 0.9325 0.625
35 3 0.5675 0.875 0.375
36 3 0.625 0.8175 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 0.4325 0.625 0.125
56 3 0.875 0.6825 0.875
57 3 0.8175 0.125 0.625
58 3 0.375 0.6825 0.375
59 3 0.8175 0.625 0.125
60 3 0.875 0.0675 0.875
61 3 0.3175 0.625 0.625
62 3 0.875 0.5675 0.375
63 3 0.9325 0.125 0.125
64 3 0.0675 0.875 0.875
65 3 0.625 0.3175 0.625
66 3 0.1825 0.875 0.375
67 3 0.125 0.3175 0.125
68 3 0.1825 0.375 0.875
69 3 0.125 0.4325 0.625
70 3 0.6825 0.375 0.375
71 3 0.125 0.9325 0.125
72 3 0.5675 0.375 0.875
73 3 0.125 0.125 0.3175
74 3 0.875 0.875 0.6825
75 3 0.375 0.375 0.0675
76 3 0.125 0.625 0.4325
77 3 0.875 0.375 0.1825
78 3 0.625 0.125 0.8175
79 3 0.875 0.375 0.5675
80 3 0.625 0.625 0.9325
81 3 0.375 0.875 0.1825
82 3 0.125 0.625 0.8175
83 3 0.625 0.125 0.4325
84 3 0.375 0.375 0.6825
85 3 0.875 0.875 0.0675
86 3 0.625 0.625 0.3175
87 3 0.375 0.875 0.5675
88 3 0.125 0.125 0.9325
X-ray density (g/cm cub.) = 4.95
MU (1/cm) = 931.772 Mass attenuation coefficient (cm**2/g) = 188.236
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ce ,Ba 3.288 8
2.2928 4
2.2928 4
2.6907 3
2.6907 3
2.6907 3
2.6907 3
2.6907 3
2.6907 3
2 Nb ,Ti ,Pb 3.144 6
2.0039 3
2.0039 3
2.0039 3
2.0039 3
2.0039 3
2.0039 3
3 O 3.264 9
2.784 3
2.784 3
3.2564 4
2.883 3
2.883 3
2.883 3
2.784 3
2.784 3
2.883 3
4 O ,F 3.264 6
3.2564 3
3.2564 3
3.2564 3
3.2564 3
3.2564 3
3.2564 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 7.238 14.475 0.082 123.05 8 145.5 1477.1
2 2 2 0 11.872 23.744 0.134 44.37 12 1.3 0.1
3 3 1 0 13.298 26.596 0.149 34.95 24 0.0 0.0
4 1 1 3 13.96 27.919 0.157 31.53 24 137.6 1016.2
5 2 2 2 14.594 29.188 0.164 28.68 8 915.7 13639.4
6 4 0 0 16.915 33.829 0.189 20.87 6 634.1 3569.5
7 3 3 1 18.485 36.969 0.206 17.18 24 41.1 49.3
8 2 2 4 20.875 41.751 0.231 13.12 24 70.8 111.9
9 1 1 5 22.207 44.414 0.245 11.42 24 10.9 2.3
10 3 3 3 22.207 44.414 0.245 11.42 8 252.5 413.0
11 4 4 0 24.297 48.593 0.267 9.32 12 913.7 6616.0
12 5 3 0 25.095 50.19 0.275 8.66 24 0.0 0.0
13 5 3 1 25.488 50.975 0.279 8.35 48 68.1 131.8
14 4 4 2 25.876 51.751 0.283 8.07 24 0.0 0.0
15 6 2 0 27.389 54.778 0.299 7.09 24 88.5 94.6
16 3 3 5 28.487 56.975 0.31 6.49 24 128.2 181.4
17 2 2 6 28.847 57.695 0.313 6.31 24 731.4 5739.4
18 4 4 4 30.261 60.521 0.327 5.66 8 662.3 1408.7
19 7 1 0 30.952 61.905 0.334 5.39 24 0.0 0.0
20 1 1 7 31.295 62.59 0.337 5.26 24 49.4 21.9
21 5 5 1 31.295 62.59 0.337 5.26 24 139.7 174.5
22 6 4 2 32.978 65.955 0.353 4.69 48 25.6 10.5
23 5 5 3 33.966 67.932 0.363 4.41 24 42.1 13.3
24 7 3 1 33.966 67.932 0.363 4.41 48 125.6 236.7
25 8 0 0 35.584 71.167 0.378 4.01 6 747.9 954.2
26 3 3 7 36.539 73.079 0.386 3.81 24 42.2 11.6
27 4 4 6 36.856 73.711 0.389 3.75 24 0.0 0.0
28 2 2 8 38.111 76.222 0.401 3.53 24 95.2 54.4
29 6 6 0 38.111 76.222 0.401 3.53 12 129.1 50.0
30 7 5 0 38.734 77.468 0.406 3.43 24 0.0 0.0
31 5 5 5 39.044 78.088 0.409 3.38 8 22.2 0.9
32 7 5 1 39.044 78.088 0.409 3.38 48 50.9 29.8
33 6 6 2 39.353 78.707 0.412 3.34 24 637.2 2307.2
34 8 4 0 40.585 81.17 0.422 3.18 24 597.2 1932.2
35 1 1 9 41.503 83.006 0.43 3.09 24 59.5 18.6
36 7 5 3 41.503 83.006 0.43 3.09 48 24.9 6.5
37 8 4 2 41.808 83.617 0.433 3.06 48 0.0 0.0
38 6 6 4 43.026 86.052 0.443 2.95 24 77.2 30.0
39 9 3 0 43.633 87.266 0.448 2.91 24 0.0 0.0
40 9 3 1 43.937 87.873 0.45 2.89 48 90.6 80.7
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 7.238 14.475 6.11414 1477.1 10.8 10.9 5.6
2 1 1 3 13.96 27.919 3.19301 1016.2 7.5 7.5 5.6
3 2 2 2 14.594 29.188 3.05707 13639.4 100.0 100.0 5.6
4 4 0 0 16.915 33.829 2.6475 3569.5 26.2 26.1 5.7
5 3 3 3 22.207 44.414 2.03805 415.3 3.0 3.0 5.7
6 4 4 0 24.297 48.593 1.87207 6616.0 48.5 47.6 5.7
7 3 3 5 28.487 56.975 1.61496 181.4 1.3 1.3 5.8
8 2 2 6 28.847 57.695 1.5965 5739.4 42.1 40.8 5.8
9 4 4 4 30.261 60.521 1.52853 1408.7 10.3 10.0 5.8
10 5 5 1 31.295 62.59 1.4829 196.4 1.4 1.4 5.8
11 7 3 1 33.966 67.932 1.3787 250.0 1.8 1.7 5.9
12 8 0 0 35.584 71.167 1.32375 954.2 7.0 6.6 5.9
13 6 6 2 39.353 78.707 1.21476 2307.2 16.9 15.8 6.0
14 8 4 0 40.585 81.17 1.184 1932.2 14.2 13.2 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)
|