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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VYSOTSKITE
1, f-cooperite
PdS
Tetragonal P 4(2)/m Z = 8
P4(2)/m
15 .5 .1992
Ref.Str.:
Wyckoff R.W.G. (1964)
* Crystal Structures, 1, 142-143
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.4287 alpha = 90.0
b = 6.4287 beta = 90.0
c = 6.6082 gamma = 90.0
Unit cell volume (cub. angs.) = 273.1
Molar volume ( cub.cm/mol.) = 20.56
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.25 0.0 Pd = 1.00
2 0.0 0.5 0.0 0.0 Pd = 1.00
3 0.48 0.25 0.0 0.0 Pd = 1.00
4 0.19 0.32 0.23 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.25
2 2 0.0 0.5 0.0
3 3 0.48 0.25 0.0
4 4 0.19 0.32 0.23
5 1 0.0 0.0 0.75
6 2 0.5 0.0 0.5
7 3 0.75 0.48 0.5
8 3 0.52 0.75 0.0
9 3 0.25 0.52 0.5
10 4 0.68 0.19 0.73
11 4 0.81 0.68 0.23
12 4 0.32 0.81 0.73
13 4 0.19 0.32 0.77
14 4 0.68 0.19 0.27
15 4 0.81 0.68 0.77
16 4 0.32 0.81 0.27
X-ray density (g/cm cub.) = 6.73
MU (1/cm) = 1204.707 Mass attenuation coefficient (cm**2/g) = 178.932
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Pd 2.952 4
2.3961 4
2.3961 4
2.3961 4
2.3961 4
2 Pd 2.952 4
2.2674 4
2.2674 4
2.2674 4
2.2674 4
3 Pd 2.952 4
2.4471 4
2.2328 4
2.4471 4
2.2328 4
4 S 4.368 7
3.3651 4
3.5684 4
3.0398 4
3.2697 4
3.3938 4
3.2697 4
3.3938 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 0 0 6.882 13.763 0.078 136.35 4 2.8 5.7
2 1 0 1 9.623 19.246 0.109 68.65 8 6.3 29.6
3 1 1 0 9.756 19.512 0.11 66.73 4 17.8 113.5
4 1 1 1 11.869 23.738 0.134 44.4 8 32.1 489.6
5 0 0 2 13.481 26.963 0.151 33.95 2 61.3 341.7
6 2 0 0 13.865 27.73 0.156 31.99 4 87.9 1324.3
7 1 0 2 15.196 30.391 0.17 26.3 8 153.1 6614.8
8 2 0 1 15.455 30.91 0.173 25.36 8 152.8 6350.3
9 1 2 0 15.541 31.081 0.174 25.07 4 204.4 5617.2
10 2 1 0 15.541 31.081 0.174 25.07 4 112.9 1711.9
11 1 1 2 16.751 33.501 0.187 21.32 8 138.0 4351.8
12 1 2 1 16.989 33.977 0.19 20.67 8 167.3 6205.3
13 2 1 1 16.989 33.977 0.19 20.67 8 128.4 3657.3
14 2 0 2 19.532 39.063 0.217 15.22 8 56.0 512.6
15 2 2 0 19.81 39.62 0.22 14.75 4 45.2 161.7
16 1 2 2 20.803 41.605 0.231 13.22 8 76.7 833.7
17 2 1 2 20.803 41.605 0.231 13.22 8 69.3 680.7
18 2 2 1 21.001 42.002 0.233 12.95 8 5.6 4.4
19 3 0 0 21.067 42.134 0.233 12.85 4 7.7 4.0
20 1 0 3 21.694 43.388 0.24 12.04 8 11.7 17.7
21 3 0 1 22.203 44.405 0.245 11.42 8 4.9 2.9
22 1 3 0 22.266 44.531 0.246 11.35 4 58.4 207.7
23 3 1 0 22.266 44.531 0.246 11.35 4 3.1 0.6
24 1 1 3 22.866 45.733 0.252 10.69 8 8.2 7.7
25 1 3 1 23.355 46.71 0.257 10.19 8 13.5 19.8
26 3 1 1 23.355 46.71 0.257 10.19 8 13.2 18.9
27 2 2 2 24.289 48.578 0.267 9.32 8 164.8 2717.2
28 2 0 3 25.083 50.165 0.275 8.66 8 130.7 1587.0
29 3 0 2 25.368 50.737 0.278 8.44 8 128.6 1497.7
30 2 3 0 25.595 51.191 0.28 8.27 4 123.8 680.3
31 3 2 0 25.595 51.191 0.28 8.27 4 117.5 613.0
32 1 2 3 26.138 52.276 0.286 7.89 8 151.0 1928.0
33 2 1 3 26.138 52.276 0.286 7.89 8 121.6 1251.1
34 1 3 2 26.415 52.831 0.289 7.7 8 118.5 1160.8
35 3 1 2 26.415 52.831 0.289 7.7 8 193.4 3088.1
36 2 3 1 26.581 53.162 0.29 7.59 8 146.4 1746.0
37 3 2 1 26.581 53.162 0.29 7.59 8 113.1 1040.9
38 0 0 4 27.792 55.583 0.303 6.86 2 316.6 1844.2
39 4 0 0 28.638 57.276 0.311 6.41 4 235.4 1904.6
40 1 0 4 28.777 57.555 0.312 6.34 8 1.4 0.1
41 2 2 3 29.141 58.283 0.316 6.16 8 14.2 13.4
42 2 3 2 29.4 58.8 0.319 6.04 8 32.5 68.6
43 3 2 2 29.4 58.8 0.319 6.04 8 33.1 70.9
44 4 0 1 29.554 59.108 0.32 5.97 8 6.4 2.6
45 1 4 0 29.606 59.211 0.321 5.95 4 98.4 308.9
46 4 1 0 29.606 59.211 0.321 5.95 4 92.4 272.4
47 1 1 4 29.742 59.484 0.322 5.89 8 10.0 6.3
48 3 0 3 30.099 60.198 0.326 5.73 8 29.1 52.2
49 1 4 1 30.504 61.007 0.329 5.56 8 29.2 50.8
50 4 1 1 30.504 61.007 0.329 5.56 8 28.6 48.9
51 3 3 0 30.554 61.108 0.33 5.54 4 62.9 117.5
52 1 3 3 31.038 62.076 0.335 5.35 8 22.2 28.2
53 3 1 3 31.038 62.076 0.335 5.35 8 22.9 30.2
54 3 3 1 31.436 62.871 0.339 5.2 8 42.7 101.6
55 2 0 4 31.617 63.233 0.34 5.14 8 73.9 301.5
56 4 0 2 32.206 64.412 0.346 4.94 8 114.1 689.1
57 2 4 0 32.401 64.803 0.348 4.87 4 128.9 434.1
58 4 2 0 32.401 64.803 0.348 4.87 4 122.1 389.8
59 1 2 4 32.531 65.062 0.349 4.83 8 144.8 1086.3
60 2 1 4 32.531 65.062 0.349 4.83 8 92.0 438.3
61 1 4 2 33.111 66.223 0.355 4.65 8 78.7 308.6
62 4 1 2 33.111 66.223 0.355 4.65 8 145.1 1049.6
63 2 4 1 33.256 66.512 0.356 4.61 8 100.8 502.7
64 4 2 1 33.256 66.512 0.356 4.61 8 113.4 635.2
65 2 3 3 33.766 67.533 0.361 4.46 8 106.4 541.7
66 3 2 3 33.766 67.533 0.361 4.46 8 81.9 321.3
67 3 3 2 34.004 68.009 0.363 4.4 8 55.8 146.7
68 2 2 4 35.198 70.397 0.374 4.1 8 31.1 42.5
69 2 4 2 35.758 71.516 0.379 3.97 8 1.2 0.1
70 4 2 2 35.758 71.516 0.379 3.97 8 5.1 1.1
71 3 0 4 36.067 72.134 0.382 3.91 8 5.8 1.4
72 4 0 3 36.391 72.781 0.385 3.84 8 9.9 4.0
73 1 0 5 36.513 73.027 0.386 3.81 8 16.0 10.5
74 3 4 0 36.805 73.61 0.389 3.76 4 60.1 72.8
75 4 3 0 36.805 73.61 0.389 3.76 4 37.1 27.7
76 5 0 0 36.805 73.61 0.389 3.76 4 15.2 4.7
77 1 3 4 36.927 73.855 0.39 3.73 8 44.1 78.0
78 3 1 4 36.927 73.855 0.39 3.73 8 0.9 0.0
79 1 4 3 37.248 74.496 0.393 3.67 8 27.3 29.4
80 4 1 3 37.248 74.496 0.393 3.67 8 25.4 25.5
81 1 1 5 37.37 74.739 0.394 3.65 8 46.3 84.1
82 3 4 1 37.613 75.227 0.396 3.61 8 21.2 17.4
83 4 3 1 37.613 75.227 0.396 3.61 8 29.7 34.1
84 5 0 1 37.613 75.227 0.396 3.61 8 17.6 12.0
85 1 5 0 37.659 75.318 0.397 3.6 4 10.7 2.2
86 5 1 0 37.659 75.318 0.397 3.6 4 57.0 62.8
87 3 3 3 38.098 76.196 0.401 3.53 8 42.3 67.6
88 1 5 1 38.461 76.922 0.404 3.47 8 34.4 44.2
89 5 1 1 38.461 76.922 0.404 3.47 8 35.3 46.4
90 2 0 5 39.062 78.124 0.409 3.38 8 103.1 385.4
91 2 3 4 39.467 78.934 0.413 3.32 8 99.6 353.4
92 3 2 4 39.467 78.934 0.413 3.32 8 97.6 339.9
93 2 4 3 39.781 79.562 0.415 3.28 8 112.4 445.0
94 4 2 3 39.781 79.562 0.415 3.28 8 78.2 215.1
95 1 2 5 39.9 79.801 0.416 3.27 8 109.6 421.1
96 2 1 5 39.9 79.801 0.416 3.27 8 79.7 222.8
97 3 4 2 40.005 80.01 0.417 3.25 8 104.2 379.0
98 4 3 2 40.005 80.01 0.417 3.25 8 113.3 448.4
99 5 0 2 40.005 80.01 0.417 3.25 8 99.7 346.7
100 2 5 0 40.184 80.368 0.419 3.23 4 128.2 284.7
101 5 2 0 40.184 80.368 0.419 3.23 4 60.8 64.1
102 1 5 2 40.838 81.677 0.424 3.16 8 66.6 150.3
103 5 1 2 40.838 81.677 0.424 3.16 8 98.3 327.2
104 2 5 1 40.972 81.944 0.426 3.14 8 75.8 193.3
105 5 2 1 40.972 81.944 0.426 3.14 8 102.9 357.1
106 4 0 4 41.963 83.927 0.434 3.04 8 195.9 1252.4
107 2 2 5 42.391 84.783 0.438 3.0 8 19.5 12.3
108 4 4 0 42.672 85.344 0.44 2.98 4 190.7 581.4
109 1 4 4 42.789 85.579 0.441 2.97 8 76.8 187.7
110 4 1 4 42.789 85.579 0.441 2.97 8 72.3 166.5
111 3 0 5 43.216 86.433 0.444 2.94 8 30.9 30.1
112 2 5 2 43.32 86.639 0.445 2.93 8 16.0 8.0
113 5 2 2 43.32 86.639 0.445 2.93 8 2.4 0.2
114 4 4 1 43.452 86.904 0.446 2.92 8 7.7 1.8
115 3 3 4 43.614 87.227 0.448 2.91 8 47.9 71.6
116 3 4 3 43.923 87.845 0.45 2.89 8 23.9 17.7
117 4 3 3 43.923 87.845 0.45 2.89 8 28.5 25.1
118 5 0 3 43.923 87.845 0.45 2.89 8 10.5 3.4
119 1 3 5 44.04 88.08 0.451 2.88 8 1.5 0.1
120 3 1 5 44.04 88.08 0.451 2.88 8 0.4 0.0
121 3 5 0 44.319 88.639 0.454 2.87 4 2.1 0.1
122 5 3 0 44.319 88.639 0.454 2.87 4 104.5 167.8
123 0 0 6 44.378 88.755 0.454 2.86 2 55.0 23.2
124 1 5 3 44.745 89.491 0.457 2.84 8 46.2 65.0
125 5 1 3 44.745 89.491 0.457 2.84 8 43.7 58.3
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 9.756 19.512 4.54578 113.5 1.2 1.2 5.6
2 1 1 1 11.869 23.738 3.74521 489.6 5.0 5.0 5.6
3 0 0 2 13.481 26.963 3.3041 341.7 3.5 3.5 5.6
4 2 0 0 13.865 27.73 3.21435 1324.3 13.4 13.5 5.6
5 1 0 2 15.196 30.391 2.93868 6614.8 67.1 67.3 5.6
6 2 0 1 15.455 30.91 2.89053 6350.3 64.4 64.6 5.6
7 1 2 0 15.541 31.081 2.875 7329.1 74.3 74.5 5.6
8 1 1 2 16.751 33.501 2.67268 4351.8 44.1 44.1 5.7
9 1 2 1 16.989 33.977 2.63631 9862.6 100.0 100.0 5.7
10 2 0 2 19.532 39.063 2.30396 512.6 5.2 5.2 5.7
11 2 2 0 19.81 39.62 2.27289 161.7 1.6 1.6 5.7
12 1 2 2 20.803 41.605 2.16888 1514.4 15.4 15.2 5.7
13 1 3 0 22.266 44.531 2.03293 208.3 2.1 2.1 5.7
14 2 2 2 24.289 48.578 1.87261 2717.2 27.6 27.1 5.7
15 2 0 3 25.083 50.165 1.81702 1587.0 16.1 15.8 5.7
16 3 0 2 25.368 50.737 1.79788 1497.7 15.2 14.9 5.8
17 2 3 0 25.595 51.191 1.783 1293.4 13.1 12.9 5.8
18 1 2 3 26.138 52.276 1.74852 3179.1 32.2 31.6 5.8
19 3 1 2 26.415 52.831 1.73145 4248.9 43.1 42.2 5.8
20 2 3 1 26.581 53.162 1.72144 2786.9 28.3 27.7 5.8
21 0 0 4 27.792 55.583 1.65205 1844.2 18.7 18.3 5.8
22 4 0 0 28.638 57.276 1.60718 1904.6 19.3 18.8 5.8
23 3 2 2 29.4 58.8 1.56911 139.5 1.4 1.4 5.8
24 1 4 0 29.606 59.211 1.55919 581.2 5.9 5.7 5.8
25 1 4 1 30.504 61.007 1.51752 99.7 1.0 1.0 5.8
26 3 3 0 30.554 61.108 1.51526 117.5 1.2 1.2 5.8
27 3 3 1 31.436 62.871 1.47693 101.6 1.0 1.0 5.9
28 2 0 4 31.617 63.233 1.46934 301.5 3.1 3.0 5.9
29 4 0 2 32.206 64.412 1.44527 689.1 7.0 6.7 5.9
30 2 4 0 32.401 64.803 1.4375 823.9 8.4 8.0 5.9
31 1 2 4 32.531 65.062 1.4324 1524.6 15.5 14.9 5.9
32 4 1 2 33.111 66.223 1.41007 1358.2 13.8 13.2 5.9
33 4 2 1 33.256 66.512 1.40465 1137.9 11.5 11.1 5.9
34 2 3 3 33.766 67.533 1.38588 863.0 8.7 8.4 5.9
35 3 3 2 34.004 68.009 1.37733 146.7 1.5 1.4 5.9
36 3 4 0 36.805 73.61 1.28574 105.1 1.1 1.0 6.0
37 2 0 5 39.062 78.124 1.22235 385.4 3.9 3.7 6.0
38 2 3 4 39.467 78.934 1.21183 693.3 7.0 6.6 6.0
39 2 4 3 39.781 79.562 1.20383 660.0 6.7 6.3 6.0
40 1 2 5 39.9 79.801 1.20083 643.9 6.5 6.1 6.0
41 4 3 2 40.005 80.01 1.19822 1174.1 11.9 11.1 6.0
42 2 5 0 40.184 80.368 1.19378 348.8 3.5 3.3 6.0
43 5 1 2 40.838 81.677 1.17793 477.5 4.8 4.5 6.1
44 5 2 1 40.972 81.944 1.17476 550.4 5.6 5.2 6.1
45 4 0 4 41.963 83.927 1.15198 1252.4 12.7 11.8 6.1
46 4 4 0 42.672 85.344 1.13644 581.4 5.9 5.4 6.1
47 1 4 4 42.789 85.579 1.13392 354.3 3.6 3.3 6.1
48 5 3 0 44.319 88.639 1.10251 167.8 1.7 1.6 6.2
49 1 5 3 44.745 89.491 1.09421 123.3 1.3 1.1 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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