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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OWENSITE
1, DF
(Ba,Pb)(6)(Cu,Fe)(25)S(27)
Cubic P m3m Z = 1
R =0.052 NR =1209
10 .1 .1996
Ref.Str.:
Szymansky J.T. (1995)
* Canad. Mineral., 33, 3, 671-677
Reserv:
D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.349 alpha = 90.0
b = 10.349 beta = 90.0
c = 10.349 gamma = 90.0
Unit cell volume (cub. angs.) = 1108.4
Molar volume ( cub.cm/mol.) = 667.63
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 1.1 S = 1.00
2 0.2442 0.5 0.0 1.1 S = 1.00
3 0.5 0.5 0.2586 1.06 S = 1.00
4 0.217 0.217 0.217 1.26 S = 1.00
5 0.0 0.0 0.3042 1.13 Ba = 0.45, Pb = 0.45
6 0.0149 0.0149 0.274 1.22 Pb = 0.01, Ba = 0.01
7 0.5 0.5 0.5 1.09 Cu = 0.52, Fe = 0.48
8 0.3642 0.3642 0.1381 1.45 Cu = 0.52, Fe = 0.48
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.2442 0.5 0.0
3 3 0.5 0.5 0.2586
4 4 0.217 0.217 0.217
5 5 0.0 0.0 0.3042
6 6 0.0149 0.0149 0.274
7 7 0.5 0.5 0.5
8 8 0.3642 0.3642 0.1381
9 2 0.5 0.2442 0.0
10 2 0.7558 0.5 0.0
11 2 0.5 0.7558 0.0
12 4 0.783 0.217 0.217
13 4 0.783 0.783 0.217
14 4 0.217 0.783 0.217
15 6 0.9851 0.0149 0.274
16 6 0.9851 0.9851 0.274
17 6 0.0149 0.9851 0.274
18 8 0.6358 0.3642 0.1381
19 8 0.6358 0.6358 0.1381
20 8 0.3642 0.6358 0.1381
21 3 0.5 0.5 0.7414
22 4 0.783 0.783 0.783
23 5 0.0 0.0 0.6958
24 6 0.9851 0.9851 0.726
25 8 0.6358 0.6358 0.8619
26 4 0.217 0.783 0.783
27 4 0.217 0.217 0.783
28 4 0.783 0.217 0.783
29 6 0.0149 0.9851 0.726
30 6 0.0149 0.0149 0.726
31 6 0.9851 0.0149 0.726
32 8 0.3642 0.6358 0.8619
33 8 0.3642 0.3642 0.8619
34 8 0.6358 0.3642 0.8619
35 2 0.5 0.0 0.2442
36 2 0.0 0.2442 0.5
37 3 0.5 0.2586 0.5
38 3 0.2586 0.5 0.5
39 5 0.0 0.3042 0.0
40 5 0.3042 0.0 0.0
41 6 0.0149 0.274 0.0149
42 6 0.274 0.0149 0.0149
43 8 0.3642 0.1381 0.3642
44 8 0.1381 0.3642 0.3642
45 2 0.2442 0.0 0.5
46 2 0.0 0.5 0.2442
47 2 0.5 0.0 0.7558
48 2 0.0 0.7558 0.5
49 2 0.7558 0.0 0.5
50 2 0.0 0.5 0.7558
51 6 0.0149 0.274 0.9851
52 6 0.274 0.9851 0.0149
53 6 0.9851 0.274 0.9851
54 6 0.274 0.9851 0.9851
55 6 0.9851 0.274 0.0149
56 6 0.274 0.0149 0.9851
57 8 0.3642 0.1381 0.6358
58 8 0.1381 0.6358 0.3642
59 8 0.6358 0.1381 0.6358
60 8 0.1381 0.6358 0.6358
61 8 0.6358 0.1381 0.3642
62 8 0.1381 0.3642 0.6358
63 3 0.5 0.7414 0.5
64 3 0.7414 0.5 0.5
65 5 0.0 0.6958 0.0
66 5 0.6958 0.0 0.0
67 6 0.9851 0.726 0.9851
68 6 0.726 0.9851 0.9851
69 8 0.6358 0.8619 0.6358
70 8 0.8619 0.6358 0.6358
71 6 0.9851 0.726 0.0149
72 6 0.726 0.0149 0.9851
73 6 0.0149 0.726 0.0149
74 6 0.726 0.0149 0.0149
75 6 0.0149 0.726 0.9851
76 6 0.726 0.9851 0.0149
77 8 0.6358 0.8619 0.3642
78 8 0.8619 0.3642 0.6358
79 8 0.3642 0.8619 0.3642
80 8 0.8619 0.3642 0.3642
81 8 0.3642 0.8619 0.6358
82 8 0.8619 0.6358 0.3642
X-ray density (g/cm cub.) = 5.09
MU (1/cm) = 927.208 Mass attenuation coefficient (cm**2/g) = 182.293
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 S 4.368 8
3.8897 4
3.8897 4
3.8897 4
3.8897 4
3.8897 4
3.8897 4
3.8897 4
3.8897 4
2 S 4.368 10
3.7644 3
3.7014 4
3.7438 2
3.7438 2
3.7014 4
3.7644 3
3.7014 4
3.7014 4
3.574 2
3.574 2
3 S 4.368 12
3.7644 2
4.1642 4
3.7644 2
3.7644 2
3.7644 2
4.1642 4
4.1642 4
4.1642 4
3.5331 3
3.5331 3
3.5331 3
3.5331 3
4 S 4.368 10
3.8897 1
3.7014 2
4.1642 3
3.7014 2
3.7014 2
3.7014 2
4.1642 3
4.1642 3
3.7014 2
3.7014 2
5 Ba ,Pb 3.84 9
3.1482 1
3.3017 4
3.3017 4
3.3017 4
3.3017 4
3.2393 2
3.2393 2
3.2393 2
3.2393 2
6 Pb ,Ba 3.84 9
2.844 1
3.0161 4
3.2376 4
3.4449 4
3.2376 4
3.3355 2
3.3355 2
3.5615 2
3.5615 2
7 Cu ,Fe 3.36 6
2.4982 3
2.4982 3
2.4982 3
2.4982 3
2.4982 3
2.4982 3
8 Cu ,Fe 3.36 4
2.358 2
2.3464 3
2.3039 4
2.358 2
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 0 4.958 9.916 0.048 264.76 6 35.4 161.9
2 1 1 0 7.021 14.042 0.068 130.91 12 20.2 52.2
3 1 1 1 8.61 17.219 0.084 86.31 8 29.1 47.6
4 2 0 0 9.954 19.908 0.097 64.02 6 86.7 235.2
5 2 1 0 11.143 22.286 0.108 50.65 24 23.9 56.6
6 1 1 2 12.222 24.445 0.118 41.75 24 104.5 890.9
7 2 2 0 14.15 28.3 0.137 30.64 12 12.8 4.9
8 2 2 1 15.028 30.056 0.145 26.94 24 174.2 1597.4
9 3 0 0 15.028 30.056 0.145 26.94 6 368.4 1785.1
10 3 1 0 15.862 31.723 0.153 23.99 24 277.1 3597.6
11 1 1 3 16.658 33.316 0.16 21.57 24 189.4 1511.1
12 2 2 2 17.422 34.843 0.167 19.57 8 520.8 3456.2
13 3 2 0 18.157 36.315 0.174 17.87 24 127.7 569.1
14 3 2 1 18.868 37.736 0.181 16.42 48 20.1 25.9
15 4 0 0 20.226 40.451 0.193 14.08 6 32.7 7.4
16 2 2 3 20.877 41.753 0.199 13.12 24 91.1 212.5
17 4 1 0 20.877 41.753 0.199 13.12 24 170.7 746.6
18 1 1 4 21.512 43.023 0.205 12.27 24 46.1 50.9
19 3 3 0 21.512 43.023 0.205 12.27 12 189.9 432.1
20 3 3 1 22.132 44.264 0.211 11.51 24 383.3 3301.8
21 4 2 0 22.738 45.477 0.216 10.83 24 161.0 548.5
22 4 2 1 23.333 46.665 0.221 10.21 48 125.7 630.7
23 3 3 2 23.916 47.831 0.227 9.66 24 119.8 270.9
24 2 2 4 25.05 50.101 0.237 8.69 24 128.3 279.4
25 4 3 0 25.604 51.208 0.242 8.27 24 7.5 0.9
26 5 0 0 25.604 51.208 0.242 8.27 6 199.7 161.1
27 4 3 1 26.149 52.298 0.246 7.88 48 7.1 1.5
28 5 1 0 26.149 52.298 0.246 7.88 24 38.2 22.4
29 1 1 5 26.686 53.372 0.251 7.52 24 264.6 1029.5
30 3 3 3 26.686 53.372 0.251 7.52 8 42.7 8.9
31 4 3 2 27.739 55.477 0.26 6.89 48 61.9 103.2
32 5 2 0 27.739 55.477 0.26 6.89 24 151.4 308.7
33 5 2 1 28.255 56.51 0.265 6.61 48 162.8 684.3
34 4 4 0 29.27 58.539 0.273 6.1 12 768.4 3519.4
35 2 2 5 29.769 59.537 0.278 5.87 24 162.0 301.2
36 4 4 1 29.769 59.537 0.278 5.87 24 106.6 130.5
37 3 3 4 30.263 60.526 0.282 5.66 24 302.0 1008.6
38 5 3 0 30.263 60.526 0.282 5.66 24 10.6 1.3
39 5 3 1 30.752 61.504 0.286 5.46 48 31.4 21.0
40 4 4 2 31.237 62.474 0.29 5.28 24 33.5 11.6
41 6 0 0 31.237 62.474 0.29 5.28 6 454.4 532.2
42 6 1 0 31.717 63.435 0.294 5.1 24 34.1 11.6
43 1 1 6 32.194 64.388 0.298 4.94 24 0.3 0.0
44 5 3 2 32.194 64.388 0.298 4.94 48 5.7 0.6
45 6 2 0 33.136 66.272 0.306 4.64 24 22.9 4.8
46 4 4 3 33.602 67.204 0.309 4.51 24 158.4 221.1
47 5 4 0 33.602 67.204 0.309 4.51 24 43.1 16.4
48 6 2 1 33.602 67.204 0.309 4.51 48 33.1 19.3
49 5 4 1 34.065 68.129 0.313 4.38 48 99.0 167.7
50 3 3 5 34.524 69.049 0.317 4.26 24 49.6 20.5
51 2 2 6 34.981 69.963 0.32 4.15 24 231.0 432.6
52 5 4 2 35.436 70.871 0.324 4.04 48 158.0 394.4
53 6 3 0 35.436 70.871 0.324 4.04 24 237.1 444.1
54 6 3 1 35.887 71.775 0.328 3.94 48 137.1 289.7
55 4 4 4 36.784 73.568 0.335 3.76 8 99.1 24.0
56 6 3 2 37.229 74.459 0.338 3.68 48 34.0 16.6
57 7 0 0 37.229 74.459 0.338 3.68 6 5.2 0.0
58 5 4 3 37.673 75.345 0.342 3.6 48 39.0 21.4
59 5 5 0 37.673 75.345 0.342 3.6 12 33.5 3.9
60 7 1 0 37.673 75.345 0.342 3.6 24 26.3 4.9
61 1 1 7 38.114 76.228 0.345 3.53 24 159.3 174.7
62 5 5 1 38.114 76.228 0.345 3.53 24 163.7 184.6
63 6 4 0 38.554 77.108 0.348 3.46 24 35.5 8.5
64 6 4 1 38.992 77.985 0.352 3.39 48 49.9 33.0
65 7 2 0 38.992 77.985 0.352 3.39 24 134.0 119.0
66 3 3 6 39.429 78.859 0.355 3.33 24 157.9 162.2
67 5 5 2 39.429 78.859 0.355 3.33 24 209.4 285.2
68 7 2 1 39.429 78.859 0.355 3.33 48 20.7 5.6
69 6 4 2 40.299 80.599 0.362 3.22 48 0.2 0.0
70 2 2 7 40.733 81.465 0.365 3.17 24 98.6 60.1
71 4 4 5 40.733 81.465 0.365 3.17 24 4.4 0.1
72 7 3 0 41.165 82.33 0.368 3.12 24 329.1 660.3
73 5 5 3 41.596 83.193 0.371 3.08 24 180.8 196.5
74 7 3 1 41.596 83.193 0.371 3.08 48 79.9 76.7
75 6 4 3 42.457 84.914 0.377 3.0 48 64.6 48.8
76 6 5 0 42.457 84.914 0.377 3.0 24 34.0 6.8
77 6 5 1 42.886 85.773 0.38 2.96 48 24.3 6.9
78 7 3 2 42.886 85.773 0.38 2.96 48 45.9 24.4
79 8 0 0 43.744 87.488 0.387 2.9 6 508.0 365.6
80 6 5 2 44.172 88.344 0.39 2.87 48 74.1 61.6
81 7 4 0 44.172 88.344 0.39 2.87 24 171.7 165.5
82 8 1 0 44.172 88.344 0.39 2.87 24 104.3 61.1
83 1 1 8 44.6 89.201 0.393 2.85 24 140.6 110.1
84 5 5 4 44.6 89.201 0.393 2.85 24 68.7 26.3
85 7 4 1 44.6 89.201 0.393 2.85 48 113.3 142.8
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 0 0 4.958 9.916 10.349 161.9 4.5 4.6 5.6
2 1 1 0 7.021 14.042 7.31785 52.2 1.5 1.5 5.6
3 1 1 1 8.61 17.219 5.975 47.6 1.3 1.3 5.6
4 2 0 0 9.954 19.908 5.1745 235.2 6.5 6.6 5.6
5 2 1 0 11.143 22.286 4.62821 56.6 1.6 1.6 5.6
6 1 1 2 12.222 24.445 4.22496 890.9 24.8 24.9 5.6
7 3 0 0 15.028 30.056 3.44967 3382.5 94.0 94.2 5.6
8 3 1 0 15.862 31.723 3.27264 3597.6 100.0 100.0 5.6
9 1 1 3 16.658 33.316 3.12034 1511.1 42.0 41.9 5.6
10 2 2 2 17.422 34.843 2.9875 3456.2 96.1 95.8 5.7
11 3 2 0 18.157 36.315 2.8703 569.1 15.8 15.8 5.7
12 4 1 0 20.877 41.753 2.51 959.1 26.7 26.4 5.7
13 3 3 0 21.512 43.023 2.43928 483.0 13.4 13.3 5.7
14 3 3 1 22.132 44.264 2.37422 3301.8 91.8 90.7 5.7
15 4 2 0 22.738 45.477 2.31411 548.5 15.2 15.0 5.7
16 4 2 1 23.333 46.665 2.25834 630.7 17.5 17.3 5.7
17 3 3 2 23.916 47.831 2.20641 270.9 7.5 7.4 5.7
18 2 2 4 25.05 50.101 2.11248 279.4 7.8 7.6 5.7
19 5 0 0 25.604 51.208 2.0698 161.1 4.5 4.4 5.8
20 1 1 5 26.686 53.372 1.99167 1038.4 28.9 28.2 5.8
21 5 2 0 27.739 55.477 1.92176 412.0 11.5 11.2 5.8
22 5 2 1 28.255 56.51 1.88946 684.3 19.0 18.5 5.8
23 4 4 0 29.27 58.539 1.82946 3519.4 97.8 94.9 5.8
24 2 2 5 29.769 59.537 1.80153 431.7 12.0 11.6 5.8
25 3 3 4 30.263 60.526 1.77484 1009.8 28.1 27.2 5.8
26 6 0 0 31.237 62.474 1.72483 543.8 15.1 14.6 5.8
27 4 4 3 33.602 67.204 1.61624 256.7 7.1 6.8 5.9
28 5 4 1 34.065 68.129 1.59689 167.7 4.7 4.5 5.9
29 2 2 6 34.981 69.963 1.56017 432.6 12.0 11.5 5.9
30 6 3 0 35.436 70.871 1.54274 838.4 23.3 22.2 5.9
31 6 3 1 35.887 71.775 1.52588 289.7 8.1 7.6 5.9
32 5 5 1 38.114 76.228 1.44915 359.3 10.0 9.4 6.0
33 7 2 0 38.992 77.985 1.42154 152.0 4.2 4.0 6.0
34 5 5 2 39.429 78.859 1.40832 452.9 12.6 11.8 6.0
35 2 2 7 40.733 81.465 1.37076 60.2 1.7 1.6 6.1
36 7 3 0 41.165 82.33 1.35889 660.3 18.4 17.0 6.1
37 5 5 3 41.596 83.193 1.34733 273.2 7.6 7.0 6.1
38 6 4 3 42.457 84.914 1.32505 55.6 1.5 1.4 6.1
39 8 0 0 43.744 87.488 1.29362 365.6 10.2 9.3 6.2
40 7 4 0 44.172 88.344 1.28364 288.3 8.0 7.3 6.2
41 7 4 1 44.6 89.201 1.27387 279.1 7.8 7.1 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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