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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SELENIDE_PD
1, Pm-verbeekite
PdSe(2)
Orthorhombic P bca Z = 4
Pbca
7 .6 .16
Ref.Str.:
Gronvold F., Rost E. (1957)
* Acta Cryst., 10, 329
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.741 alpha = 90.0
b = 5.866 beta = 90.0
c = 7.691 gamma = 90.0
Unit cell volume (cub. angs.) = 259.01
Molar volume ( cub.cm/mol.) = 39.0
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Pd = 1.00
2 0.112 0.117 0.407 0.0 Se = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.112 0.117 0.407
3 1 0.5 0.0 0.5
4 2 0.388 0.883 0.907
5 1 0.5 0.5 0.0
6 2 0.388 0.617 0.407
7 1 0.0 0.5 0.5
8 2 0.112 0.383 0.907
9 2 0.612 0.117 0.093
10 2 0.888 0.883 0.593
11 2 0.888 0.617 0.093
12 2 0.612 0.383 0.593
X-ray density (g/cm cub.) = 6.78
MU (1/cm) = 931.939 Mass attenuation coefficient (cm**2/g) = 137.531
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Pd 3.084 4
2.4381 2
2.4439 2
2.4381 2
2.4439 2
2 Se 4.632 13
4.3798 2
4.3798 2
3.3336 2
3.3336 2
4.15 2
4.15 2
3.7512 2
3.7512 2
2.3631 2
4.011 2
4.011 2
3.5666 2
3.5666 2
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 0 0 2 11.555 23.11 0.13 46.96 2 257.7 9294.5
2 1 1 1 12.285 24.571 0.138 41.3 8 55.3 1505.6
3 1 0 2 13.951 27.902 0.156 31.57 4 133.4 3352.4
4 0 2 0 15.226 30.452 0.17 26.19 2 178.4 2484.8
5 2 0 0 15.566 31.131 0.174 24.98 2 190.9 2713.7
6 1 1 2 15.934 31.868 0.178 23.75 8 101.8 2933.2
7 0 2 1 16.324 32.649 0.182 22.54 4 117.9 1867.4
8 2 1 0 17.383 34.765 0.194 19.66 4 139.5 2281.5
9 1 2 1 18.147 36.294 0.202 17.9 8 111.7 2662.7
10 2 1 1 18.366 36.733 0.205 17.43 8 83.7 1455.0
11 0 2 2 19.287 38.573 0.214 15.65 4 153.6 2201.5
12 2 0 2 19.564 39.128 0.217 15.16 4 157.8 2250.9
13 1 1 3 20.75 41.5 0.23 13.3 8 162.2 4174.4
14 1 2 2 20.886 41.772 0.231 13.11 8 11.9 22.0
15 2 1 2 21.081 42.162 0.233 12.84 8 51.3 402.8
16 2 2 0 22.054 44.107 0.244 11.6 4 141.8 1389.9
17 2 2 1 22.867 45.735 0.252 10.69 8 17.2 37.6
18 0 2 3 23.519 47.039 0.259 10.03 4 186.5 2079.4
19 0 0 4 23.617 47.233 0.26 9.94 2 2.8 0.2
20 1 2 3 24.898 49.797 0.273 8.81 8 21.8 49.8
21 1 0 4 24.992 49.983 0.274 8.74 4 86.9 393.0
22 2 1 3 25.069 50.138 0.275 8.68 8 134.0 1857.1
23 2 2 2 25.186 50.372 0.276 8.58 8 132.4 1793.7
24 1 3 1 25.343 50.687 0.278 8.46 8 200.7 4066.4
25 3 1 1 25.79 51.58 0.282 8.13 8 188.4 3444.3
26 1 1 4 26.258 52.517 0.287 7.81 8 67.4 422.5
27 3 0 2 26.718 53.436 0.292 7.5 4 143.4 919.5
28 1 3 2 27.507 55.014 0.3 7.02 8 101.5 862.5
29 3 1 2 27.93 55.859 0.304 6.78 8 56.7 259.9
30 2 3 0 28.467 56.934 0.309 6.5 4 140.8 767.7
31 0 2 4 28.622 57.243 0.311 6.42 4 111.5 476.2
32 2 2 3 28.744 57.487 0.312 6.36 8 28.1 59.8
33 2 0 4 28.828 57.656 0.313 6.31 4 103.6 403.8
34 2 3 1 29.147 58.295 0.316 6.16 8 56.6 235.5
35 3 2 1 29.402 58.805 0.319 6.04 8 124.4 1115.1
36 1 2 4 29.832 59.664 0.323 5.85 8 8.1 4.6
37 2 1 4 29.983 59.966 0.324 5.78 8 79.6 436.9
38 1 3 3 30.883 61.766 0.333 5.41 8 105.5 717.7
39 2 3 2 31.133 62.266 0.336 5.32 8 53.1 178.7
40 3 1 3 31.277 62.553 0.337 5.26 8 107.0 718.3
41 3 2 2 31.378 62.756 0.338 5.23 8 13.5 11.3
42 0 4 0 31.685 63.37 0.341 5.12 2 48.0 35.1
43 0 4 1 32.325 64.649 0.347 4.9 4 18.5 10.0
44 1 1 5 32.33 64.661 0.347 4.9 8 209.6 2563.8
45 4 0 0 32.458 64.917 0.348 4.85 2 42.1 25.7
46 2 2 4 33.303 66.606 0.356 4.59 8 113.3 703.6
47 1 4 1 33.456 66.911 0.358 4.55 8 17.8 17.2
48 4 1 0 33.54 67.08 0.359 4.53 4 35.6 34.1
49 4 1 1 34.161 68.322 0.364 4.36 8 21.5 24.1
50 0 4 2 34.205 68.409 0.365 4.34 4 50.9 67.1
51 2 3 3 34.294 68.589 0.366 4.32 8 94.1 456.3
52 0 2 5 34.434 68.868 0.367 4.28 4 35.4 32.1
53 3 2 3 34.528 69.055 0.368 4.26 8 25.2 32.3
54 3 0 4 34.604 69.208 0.369 4.24 4 100.6 256.1
55 3 3 1 34.893 69.786 0.371 4.17 8 71.3 252.9
56 4 0 2 34.949 69.898 0.372 4.16 4 52.4 68.1
57 1 3 4 35.285 70.571 0.375 4.08 8 71.4 247.9
58 1 4 2 35.306 70.611 0.375 4.07 8 94.2 430.8
59 1 2 5 35.532 71.064 0.377 4.02 8 101.1 490.3
60 3 1 4 35.654 71.307 0.378 3.99 8 39.9 76.0
61 2 1 5 35.67 71.339 0.379 3.99 8 25.6 31.3
62 4 1 2 35.994 71.989 0.381 3.92 8 13.5 8.5
63 2 4 0 36.145 72.29 0.383 3.89 4 85.2 168.4
64 4 2 0 36.691 73.382 0.388 3.78 4 94.8 202.4
65 3 3 2 36.71 73.421 0.388 3.78 8 60.4 164.3
66 2 4 1 36.746 73.492 0.388 3.77 8 2.8 0.4
67 0 0 6 36.936 73.872 0.39 3.73 2 38.2 16.2
68 0 4 3 37.237 74.474 0.393 3.68 4 30.9 21.0
69 4 2 1 37.289 74.578 0.393 3.67 8 81.8 292.4
70 1 0 6 38.004 76.008 0.4 3.54 4 35.9 27.3
71 1 4 3 38.302 76.605 0.402 3.5 8 3.6 0.6
72 2 3 4 38.51 77.019 0.404 3.46 8 85.4 300.9
73 2 4 2 38.529 77.058 0.404 3.46 8 97.6 392.9
74 3 2 4 38.732 77.465 0.406 3.43 8 9.6 3.7
75 2 2 5 38.748 77.496 0.406 3.43 8 5.5 1.2
76 4 1 3 38.971 77.942 0.408 3.39 8 36.0 52.6
77 1 1 6 39.018 78.036 0.409 3.39 8 28.0 31.8
78 4 2 2 39.063 78.127 0.409 3.38 8 100.8 409.6
79 3 3 3 39.668 79.337 0.414 3.3 8 114.2 512.4
80 1 3 5 40.626 81.252 0.423 3.18 8 38.0 54.7
81 3 1 5 40.978 81.956 0.426 3.14 8 48.1 86.8
82 0 2 6 40.981 81.961 0.426 3.14 4 90.0 151.6
83 2 0 6 41.156 82.312 0.427 3.12 4 81.1 122.3
84 0 4 4 41.345 82.69 0.429 3.1 4 205.2 778.9
85 2 4 3 41.448 82.897 0.43 3.09 8 4.8 0.8
86 4 3 0 41.74 83.479 0.432 3.06 4 38.4 27.0
87 4 2 3 41.974 83.948 0.434 3.04 8 137.5 685.2
88 3 4 1 42.012 84.023 0.434 3.04 8 21.2 16.2
89 1 2 6 42.02 84.04 0.435 3.04 8 3.4 0.4
90 4 0 4 42.045 84.091 0.435 3.03 4 200.1 724.7
91 2 1 6 42.151 84.302 0.436 3.02 8 91.5 302.1
92 4 3 1 42.318 84.635 0.437 3.01 8 15.5 8.6
93 1 4 4 42.383 84.765 0.438 3.0 8 67.4 162.8
94 1 5 1 42.654 85.309 0.44 2.98 8 182.6 1185.4
95 4 1 4 43.037 86.074 0.443 2.95 8 21.9 16.8
96 5 1 1 43.7 87.401 0.448 2.9 8 184.5 1178.3
97 3 3 4 43.722 87.443 0.449 2.9 8 43.3 65.0
98 2 3 5 43.737 87.474 0.449 2.9 8 18.5 11.9
99 3 4 2 43.741 87.482 0.449 2.9 8 112.3 436.1
100 3 2 5 43.955 87.909 0.451 2.89 8 120.6 500.7
101 4 3 2 44.045 88.091 0.451 2.88 8 14.6 7.4
102 1 5 2 44.381 88.762 0.454 2.86 8 51.5 90.4
103 5 0 2 44.437 88.874 0.454 2.86 4 48.8 40.6
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 0 0 2 11.555 23.11 3.8455 9294.5 100.0 100.0 5.6
2 1 1 1 12.285 24.571 3.62006 1505.6 16.2 16.2 5.6
3 1 0 2 13.951 27.902 3.19498 3352.4 36.1 35.9 5.6
4 0 2 0 15.226 30.452 2.933 2484.8 26.7 26.6 5.6
5 2 0 0 15.566 31.131 2.8705 2713.7 29.2 29.0 5.6
6 1 1 2 15.934 31.868 2.80579 2933.2 31.6 31.3 5.6
7 0 2 1 16.324 32.649 2.74049 1867.4 20.1 19.9 5.6
8 2 1 0 17.383 34.765 2.57835 2281.5 24.5 24.3 5.7
9 1 2 1 18.147 36.294 2.47316 2662.7 28.6 28.3 5.7
10 2 1 1 18.366 36.733 2.44463 1455.0 15.7 15.5 5.7
11 0 2 2 19.287 38.573 2.3321 2201.5 23.7 23.4 5.7
12 2 0 2 19.564 39.128 2.30031 2250.9 24.2 23.9 5.7
13 1 1 3 20.75 41.5 2.17415 4174.4 44.9 44.2 5.7
14 2 1 2 21.081 42.162 2.14153 402.8 4.3 4.3 5.7
15 2 2 0 22.054 44.107 2.05149 1389.9 15.0 14.7 5.7
16 0 2 3 23.519 47.039 1.93024 2079.4 22.4 21.9 5.7
17 1 0 4 24.992 49.983 1.82321 393.0 4.2 4.1 5.7
18 2 1 3 25.069 50.138 1.81795 1857.1 20.0 19.5 5.7
19 2 2 2 25.186 50.372 1.81003 1793.7 19.3 18.8 5.8
20 1 3 1 25.343 50.687 1.79954 4066.4 43.8 42.6 5.8
21 3 1 1 25.79 51.58 1.77044 3444.3 37.1 36.1 5.8
22 1 1 4 26.258 52.517 1.74106 422.5 4.5 4.4 5.8
23 3 0 2 26.718 53.436 1.71325 919.5 9.9 9.6 5.8
24 1 3 2 27.507 55.014 1.66779 862.5 9.3 9.0 5.8
25 3 1 2 27.93 55.859 1.64455 259.9 2.8 2.7 5.8
26 2 3 0 28.467 56.934 1.61603 767.7 8.3 8.0 5.8
27 0 2 4 28.622 57.243 1.60802 476.2 5.1 4.9 5.8
28 2 0 4 28.828 57.656 1.59749 403.8 4.3 4.2 5.8
29 2 3 1 29.147 58.295 1.58149 235.5 2.5 2.4 5.8
30 3 2 1 29.402 58.805 1.56899 1115.1 12.0 11.6 5.8
31 2 1 4 29.983 59.966 1.54135 436.9 4.7 4.5 5.8
32 1 3 3 30.883 61.766 1.50068 717.7 7.7 7.4 5.8
33 2 3 2 31.133 62.266 1.48982 178.7 1.9 1.8 5.8
34 3 1 3 31.277 62.553 1.48367 718.3 7.7 7.4 5.8
35 1 1 5 32.33 64.661 1.44031 2573.8 27.7 26.4 5.9
36 2 2 4 33.303 66.606 1.4029 703.6 7.6 7.2 5.9
37 2 3 3 34.294 68.589 1.36709 456.3 4.9 4.7 5.9
38 3 0 4 34.604 69.208 1.35637 256.1 2.8 2.6 5.9
39 3 3 1 34.893 69.786 1.34654 252.9 2.7 2.6 5.9
40 1 4 2 35.306 70.611 1.33281 678.7 7.3 6.9 5.9
41 1 2 5 35.532 71.064 1.32543 490.3 5.3 5.0 5.9
42 3 1 4 35.654 71.307 1.3215 107.3 1.2 1.1 5.9
43 2 4 0 36.145 72.29 1.30594 168.4 1.8 1.7 5.9
44 4 2 0 36.691 73.382 1.28917 366.8 3.9 3.7 6.0
45 4 2 1 37.289 74.578 1.27144 292.4 3.1 3.0 6.0
46 2 4 2 38.529 77.058 1.23658 693.8 7.5 7.0 6.0
47 4 2 2 39.063 78.127 1.22232 409.6 4.4 4.1 6.0
48 3 3 3 39.668 79.337 1.20669 512.4 5.5 5.1 6.0
49 0 2 6 40.981 81.961 1.17456 238.4 2.6 2.4 6.1
50 2 0 6 41.156 82.312 1.17044 122.3 1.3 1.2 6.1
51 0 4 4 41.345 82.69 1.16605 778.9 8.4 7.7 6.1
52 4 2 3 41.974 83.948 1.15175 685.2 7.4 6.8 6.1
53 4 0 4 42.045 84.091 1.15015 724.7 7.8 7.2 6.1
54 2 1 6 42.151 84.302 1.14781 302.1 3.3 3.0 6.1
55 1 4 4 42.383 84.765 1.14272 162.8 1.8 1.6 6.1
56 1 5 1 42.654 85.309 1.13682 1185.4 12.8 11.7 6.1
57 5 1 1 43.7 87.401 1.11491 1243.3 13.4 12.2 6.2
58 3 4 2 43.741 87.482 1.11409 448.0 4.8 4.4 6.2
59 3 2 5 43.955 87.909 1.10977 500.7 5.4 4.9 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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