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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PADMAITE
1
PdBiSe
Cubic P 2(1)3 Z = 4
P2(1)3
16 .2 .1905
Ref.Str.:
Childs Jerry D., Hall S.R. (1973)
* Canad. Mineral., 12, 61-65
Ref.Composition & Lattice:
Yu. Polekhovskii et al. (1991)
* ZVMO, 120, 85-88
Reserv:
The coordinates of atoms are from michenerite. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.448 alpha = 90.0
b = 6.448 beta = 90.0
c = 6.448 gamma = 90.0
Unit cell volume (cub. angs.) = 268.09
Molar volume ( cub.cm/mol.) = 40.37
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0048 0.0048 0.0048 0.0 Pd = 1.00
2 0.627 0.627 0.627 0.0 Bi = 1.00
3 0.3684 0.3684 0.3684 0.0 Se = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0048 0.0048 0.0048
2 2 0.627 0.627 0.627
3 3 0.3684 0.3684 0.3684
4 1 0.4952 0.9952 0.5048
5 2 0.873 0.373 0.127
6 3 0.1316 0.6316 0.8684
7 1 0.9952 0.5048 0.4952
8 2 0.373 0.127 0.873
9 3 0.6316 0.8684 0.1316
10 1 0.5048 0.4952 0.9952
11 2 0.127 0.873 0.373
12 3 0.8684 0.1316 0.6316
X-ray density (g/cm cub.) = 9.77
MU (1/cm) = 1963.877 Mass attenuation coefficient (cm**2/g) = 201.072
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Pd 3.324 6
2.6419 2
2.6894 3
2.6419 2
2.6894 3
2.6419 2
2.6894 3
2 Bi 5.112 13
2.8881 3
3.9487 2
3.9487 2
3.6069 3
3.5535 3
3.9487 2
3.9487 2
3.6069 3
3.5535 3
3.9487 2
3.9487 2
3.6069 3
3.5535 3
3 Se 4.872 13
2.8881 2
3.6069 2
3.5535 2
3.9504 3
3.9504 3
3.6069 2
3.5535 2
3.9504 3
3.9504 3
3.6069 2
3.5535 2
3.9504 3
3.9504 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 0 9.726 19.453 0.11 67.15 12 91.0 9279.3
2 1 1 1 11.941 23.883 0.134 43.84 8 66.2 2141.1
3 2 0 0 13.823 27.646 0.155 32.2 6 143.6 5543.7
4 1 2 0 15.493 30.986 0.173 25.23 12 106.0 4730.3
5 2 1 0 15.493 30.986 0.173 25.23 12 273.3 31475.6
6 1 1 2 17.015 34.029 0.19 20.6 24 185.5 23676.0
7 2 2 0 19.748 39.496 0.219 14.85 12 144.7 5193.2
8 2 2 1 21.001 42.002 0.233 12.95 24 13.1 73.8
9 1 3 0 22.195 44.391 0.245 11.43 12 69.2 915.2
10 3 1 0 22.195 44.391 0.245 11.43 12 89.5 1529.3
11 1 1 3 23.341 46.682 0.257 10.2 24 262.0 23381.9
12 2 2 2 24.445 48.89 0.269 9.19 8 197.7 3998.2
13 2 3 0 25.513 51.027 0.28 8.34 12 217.0 6552.0
14 3 2 0 25.513 51.027 0.28 8.34 12 108.8 1648.9
15 1 2 3 26.55 53.1 0.29 7.61 24 175.6 7841.8
16 3 2 1 26.55 53.1 0.29 7.61 24 149.5 5677.9
17 4 0 0 28.545 57.089 0.31 6.46 6 192.0 1986.5
18 1 4 0 29.508 59.016 0.32 5.99 12 12.8 16.5
19 2 2 3 29.508 59.016 0.32 5.99 24 12.6 31.7
20 4 1 0 29.508 59.016 0.32 5.99 12 19.2 36.7
21 1 1 4 30.453 60.905 0.329 5.58 24 66.4 821.8
22 3 3 0 30.453 60.905 0.329 5.58 12 58.5 318.7
23 3 3 1 31.38 62.76 0.338 5.22 24 49.3 423.7
24 2 4 0 32.293 64.585 0.347 4.91 12 128.2 1347.0
25 4 2 0 32.293 64.585 0.347 4.91 12 128.2 1347.0
26 1 2 4 33.191 66.383 0.355 4.63 24 101.8 1601.4
27 4 2 1 33.191 66.383 0.355 4.63 24 214.7 7121.9
28 3 3 2 34.078 68.156 0.364 4.38 24 145.5 3096.4
29 2 2 4 35.819 71.639 0.38 3.96 24 109.3 1579.2
30 3 4 0 36.677 73.354 0.388 3.78 12 15.9 15.9
31 4 3 0 36.677 73.354 0.388 3.78 12 16.3 16.8
32 1 3 4 37.527 75.053 0.395 3.62 24 66.3 531.6
33 1 5 0 37.527 75.053 0.395 3.62 12 62.2 233.8
34 4 3 1 37.527 75.053 0.395 3.62 24 56.8 389.8
35 5 1 0 37.527 75.053 0.395 3.62 12 46.4 130.4
36 1 1 5 38.37 76.739 0.403 3.48 24 195.7 4455.5
37 3 3 3 38.37 76.739 0.403 3.48 8 228.9 2031.4
38 2 3 4 40.039 80.079 0.418 3.25 24 181.9 3592.1
39 2 5 0 40.039 80.079 0.418 3.25 12 213.6 2476.2
40 4 3 2 40.039 80.079 0.418 3.25 24 80.5 703.7
41 5 2 0 40.039 80.079 0.418 3.25 12 96.5 505.4
42 1 2 5 40.867 81.735 0.425 3.15 24 124.2 1623.5
43 5 2 1 40.867 81.735 0.425 3.15 24 144.9 2209.3
44 4 4 0 42.514 85.028 0.439 2.99 12 365.8 6687.6
45 2 2 5 43.334 86.668 0.445 2.93 24 9.9 9.5
46 4 4 1 43.334 86.668 0.445 2.93 24 20.3 40.4
47 3 3 4 44.152 88.304 0.452 2.87 24 70.3 475.1
48 3 5 0 44.152 88.304 0.452 2.87 12 52.5 132.4
49 5 3 0 44.152 88.304 0.452 2.87 12 72.1 249.7
50 1 3 5 44.97 89.94 0.459 2.83 24 44.0 183.0
51 5 3 1 44.97 89.94 0.459 2.83 24 44.0 183.0
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 1 1 0 9.726 19.453 4.55942 9279.3 25.6 25.9 5.6
2 1 1 1 11.941 23.883 3.72275 2141.1 5.9 5.9 5.6
3 2 0 0 13.823 27.646 3.224 5543.7 15.3 15.4 5.6
4 2 1 0 15.493 30.986 2.88363 36206.0 100.0 100.0 5.6
5 1 1 2 17.015 34.029 2.63238 23676.0 65.4 65.2 5.7
6 2 2 0 19.748 39.496 2.27971 5193.2 14.3 14.2 5.7
7 3 1 0 22.195 44.391 2.03904 2444.5 6.8 6.7 5.7
8 1 1 3 23.341 46.682 1.94415 23381.9 64.6 63.6 5.7
9 2 2 2 24.445 48.89 1.86138 3998.2 11.0 10.8 5.7
10 2 3 0 25.513 51.027 1.78835 8200.9 22.7 22.2 5.8
11 1 2 3 26.55 53.1 1.7233 13519.7 37.3 36.5 5.8
12 4 0 0 28.545 57.089 1.612 1986.5 5.5 5.3 5.8
13 1 1 4 30.453 60.905 1.51981 1140.5 3.2 3.0 5.8
14 3 3 1 31.38 62.76 1.47927 423.7 1.2 1.1 5.9
15 2 4 0 32.293 64.585 1.44182 2694.0 7.4 7.2 5.9
16 4 2 1 33.191 66.383 1.40707 8723.3 24.1 23.1 5.9
17 3 3 2 34.078 68.156 1.37472 3096.4 8.6 8.2 5.9
18 2 2 4 35.819 71.639 1.31619 1579.2 4.4 4.1 5.9
19 1 3 4 37.527 75.053 1.26456 1285.7 3.6 3.3 6.0
20 1 1 5 38.37 76.739 1.24092 6486.9 17.9 16.8 6.0
21 2 3 4 40.039 80.079 1.19736 7277.4 20.1 18.8 6.0
22 5 2 1 40.867 81.735 1.17724 3832.8 10.6 9.8 6.1
23 4 4 0 42.514 85.028 1.13986 6687.6 18.5 17.0 6.1
24 3 3 4 44.152 88.304 1.10582 857.2 2.4 2.2 6.2
25 1 3 5 44.97 89.94 1.08991 366.0 1.0 0.9 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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