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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KUKSITE
6, t-dugganite, W-analogue
Pb(3)Zn(3)WP(2)O(14)
Hexagonal P 321 Z = 1
R =0.017 NR =491
10 .1 .20
Ref.Str.:
Yu Hongwei, Young Joshua, Wu Hongping, Zhang Weiguo et al. (2016)
* J. Amer. Chem. Soc., 138, 4984-4989
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.4151 alpha = 90.0
b = 8.4151 beta = 90.0
c = 5.17 gamma = 120.0
Unit cell volume (cub. angs.) = 317.06
Molar volume ( cub.cm/mol.) = 190.98
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.4059 0.0 0.0 Pb = 1.00
2 0.0 0.0 0.0 0.0 W = 1.00
3 0.3333 0.6667 0.5426 0.0 P = 1.00
4 0.7491 0.0 0.5 0.0 Zn = 1.00
5 0.3333 0.6667 0.247 0.0 O = 1.00
6 0.9119 0.1249 0.7864 0.0 O = 1.00
7 0.5243 0.8051 0.6611 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.4059 0.0
2 2 0.0 0.0 0.0
3 3 0.3333 0.6667 0.5426
4 4 0.7491 0.0 0.5
5 5 0.3333 0.6667 0.247
6 6 0.9119 0.1249 0.7864
7 7 0.5243 0.8051 0.6611
8 1 0.5941 0.5941 0.0
9 1 0.4059 0.0 0.0
10 4 0.0 0.749 0.5
11 4 0.251 0.251 0.5
12 6 0.8751 0.787 0.7864
13 6 0.213 0.0881 0.7864
14 7 0.1949 0.7192 0.6611
15 7 0.2808 0.4757 0.6611
16 3 0.6667 0.3333 0.4574
17 5 0.6667 0.3333 0.753
18 6 0.1249 0.9119 0.2136
19 7 0.8051 0.5243 0.3389
20 6 0.787 0.8751 0.2136
21 6 0.0881 0.213 0.2136
22 7 0.7192 0.1949 0.3389
23 7 0.4757 0.2808 0.3389
X-ray density (g/cm cub.) = 6.74
MU (1/cm) = 1020.04 Mass attenuation coefficient (cm**2/g) = 151.319
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Pb 3.144 8
2.8564 5
2.3678 6
2.8961 7
2.7587 7
2.8564 5
2.8961 7
2.3678 6
2.7587 7
2 W 2.448 6
1.9113 6
1.9114 6
1.9114 6
1.9113 6
1.9114 6
1.9114 6
3 P 2.232 4
1.5283 5
1.563 7
1.5629 7
1.563 7
4 Zn 2.628 4
1.9326 6
1.9644 7
1.9325 6
1.9644 7
5 O 3.264 3
2.5789 7
2.5789 7
2.579 7
6 O 3.264 8
3.0859 7
2.7021 6
2.7021 6
3.0995 7
2.8622 6
2.5548 6
3.2278 6
3.0471 7
7 O 3.264 6
2.5789 5
3.0859 6
3.0995 6
2.4904 7
2.4904 7
3.047 6
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 6.067 12.135 0.069 176.06 6 35.8 1349.9
2 0 0 1 8.568 17.137 0.097 87.16 2 164.9 4716.9
3 1 0 -1 10.526 21.051 0.119 57.03 6 2.9 2.9
4 1 0 1 10.526 21.051 0.119 57.03 6 25.4 220.3
5 1 1 0 10.549 21.097 0.119 56.77 6 90.1 2752.6
6 2 0 0 12.204 24.408 0.137 41.88 6 124.0 3840.9
7 1 1 1 13.653 27.305 0.153 33.06 12 196.5 15233.3
8 2 0 -1 14.988 29.976 0.168 27.09 6 221.6 7943.7
9 2 0 1 14.988 29.976 0.168 27.09 6 209.5 7098.2
10 2 1 0 16.239 32.478 0.182 22.8 12 122.3 4071.4
11 0 0 2 17.336 34.673 0.193 19.78 2 282.1 3132.2
12 1 0 -2 18.432 36.863 0.205 17.29 6 47.3 230.8
13 1 0 2 18.432 36.863 0.205 17.29 6 10.1 10.6
14 2 1 -1 18.473 36.946 0.206 17.21 12 90.6 1684.4
15 2 1 1 18.473 36.946 0.206 17.21 12 67.9 948.5
16 3 0 0 18.487 36.974 0.206 17.18 6 172.2 3040.0
17 1 1 2 20.47 40.941 0.227 13.71 12 94.6 1465.7
18 3 0 -1 20.509 41.017 0.227 13.65 6 144.9 1709.7
19 3 0 1 20.509 41.017 0.227 13.65 6 63.0 323.8
20 2 0 -2 21.429 42.858 0.237 12.37 6 147.4 1605.2
21 2 0 2 21.429 42.858 0.237 12.37 6 142.4 1497.3
22 2 2 0 21.478 42.956 0.238 12.31 6 95.3 667.2
23 3 1 0 22.401 44.803 0.247 11.2 12 155.3 3224.4
24 2 2 1 23.284 46.569 0.257 10.26 12 86.2 909.1
25 2 1 -2 24.12 48.24 0.265 9.47 12 139.5 2199.9
26 2 1 2 24.12 48.24 0.265 9.47 12 119.0 1602.0
27 3 1 -1 24.153 48.307 0.266 9.44 12 132.0 1963.5
28 3 1 1 24.153 48.307 0.266 9.44 12 136.4 2097.8
29 4 0 0 25.01 50.021 0.274 8.72 6 78.9 324.0
30 3 0 -2 25.794 51.587 0.282 8.13 6 171.5 1427.0
31 3 0 2 25.794 51.587 0.282 8.13 6 180.5 1580.8
32 0 0 3 26.55 53.099 0.29 7.61 2 161.2 393.6
33 4 0 -1 26.633 53.265 0.291 7.56 6 19.4 17.0
34 4 0 1 26.633 53.265 0.291 7.56 6 48.4 105.5
35 1 0 -3 27.342 54.684 0.298 7.12 6 38.5 63.0
36 1 0 3 27.342 54.684 0.298 7.12 6 4.6 0.9
37 3 2 0 27.433 54.867 0.299 7.07 12 124.1 1299.3
38 2 2 2 28.169 56.338 0.306 6.65 12 78.2 485.5
39 1 1 3 28.882 57.764 0.314 6.29 12 145.9 1598.4
40 3 1 -2 28.931 57.863 0.314 6.26 12 126.0 1187.6
41 3 1 2 28.931 57.863 0.314 6.26 12 112.9 953.8
42 3 2 -1 28.961 57.921 0.314 6.25 12 171.7 2200.1
43 3 2 1 28.961 57.921 0.314 6.25 12 168.9 2128.7
44 4 1 0 28.971 57.941 0.314 6.24 12 65.8 323.0
45 2 0 -3 29.633 59.265 0.321 5.94 6 175.1 1086.5
46 2 0 3 29.633 59.265 0.321 5.94 6 158.4 889.1
47 4 1 -1 30.448 60.896 0.329 5.59 12 20.1 27.0
48 4 1 1 30.448 60.896 0.329 5.59 12 28.7 55.0
49 4 0 -2 31.147 62.295 0.336 5.31 6 90.1 257.3
50 4 0 2 31.147 62.295 0.336 5.31 6 60.3 115.2
51 2 1 -3 31.819 63.639 0.342 5.07 12 59.7 215.3
52 2 1 3 31.819 63.639 0.342 5.07 12 101.0 617.2
53 5 0 0 31.903 63.806 0.343 5.04 6 202.0 1227.4
54 3 0 -3 33.231 66.463 0.356 4.62 6 76.6 161.7
55 3 0 3 33.231 66.463 0.356 4.62 6 100.6 279.0
56 3 2 -2 33.277 66.554 0.356 4.6 12 110.1 666.2
57 3 2 2 33.277 66.554 0.356 4.6 12 95.4 499.9
58 5 0 -1 33.304 66.608 0.356 4.59 6 190.2 992.0
59 5 0 1 33.304 66.608 0.356 4.59 6 201.3 1110.9
60 3 3 0 33.313 66.626 0.357 4.59 6 126.0 435.0
61 4 2 0 34.007 68.014 0.363 4.4 12 107.6 608.1
62 4 1 -2 34.658 69.316 0.369 4.23 12 35.9 65.1
63 4 1 2 34.658 69.316 0.369 4.23 12 49.2 122.4
64 3 3 1 34.685 69.37 0.369 4.22 12 52.6 139.6
65 2 2 3 35.295 70.591 0.375 4.08 12 88.4 380.3
66 4 2 -1 35.366 70.732 0.376 4.06 12 96.7 453.2
67 4 2 1 35.366 70.732 0.376 4.06 12 121.5 715.5
68 3 1 -3 35.971 71.943 0.381 3.93 12 120.6 681.4
69 3 1 3 35.971 71.943 0.381 3.93 12 128.9 778.9
70 5 1 0 36.05 72.1 0.382 3.91 12 42.8 85.5
71 0 0 4 36.581 73.162 0.387 3.8 2 259.5 509.1
72 1 0 -4 37.248 74.495 0.393 3.67 6 30.9 20.9
73 1 0 4 37.248 74.495 0.393 3.67 6 27.6 16.7
74 5 0 -2 37.351 74.702 0.394 3.66 6 199.5 868.3
75 5 0 2 37.351 74.702 0.394 3.66 6 221.1 1066.7
76 5 1 -1 37.377 74.754 0.394 3.65 12 66.2 190.8
77 5 1 1 37.377 74.754 0.394 3.65 12 62.2 168.4
78 4 0 -3 37.97 75.94 0.399 3.55 6 28.6 17.3
79 4 0 3 37.97 75.94 0.399 3.55 6 17.2 6.3
80 1 1 4 38.568 77.136 0.405 3.45 12 77.6 248.0
81 3 3 2 38.671 77.341 0.406 3.44 12 109.0 487.5
82 2 0 -4 39.223 78.446 0.41 3.36 6 87.5 153.4
83 2 0 4 39.223 78.446 0.41 3.36 6 129.2 334.6
84 4 2 -2 39.325 78.65 0.411 3.34 12 120.5 579.1
85 4 2 2 39.325 78.65 0.411 3.34 12 105.3 442.9
86 6 0 0 39.359 78.718 0.412 3.34 6 4.5 0.4
87 3 2 -3 39.934 79.868 0.417 3.26 12 127.6 634.1
88 3 2 3 39.934 79.868 0.417 3.26 12 158.3 976.1
89 4 3 0 40.01 80.02 0.417 3.25 12 72.2 202.7
90 6 0 -1 40.65 81.301 0.423 3.18 6 17.8 6.0
91 6 0 1 40.65 81.301 0.423 3.18 6 13.7 3.6
92 2 1 -4 41.171 82.342 0.427 3.12 12 90.5 305.3
93 2 1 4 41.171 82.342 0.427 3.12 12 99.8 370.8
94 4 1 -3 41.23 82.46 0.428 3.11 12 24.4 22.1
95 4 1 3 41.23 82.46 0.428 3.11 12 16.1 9.7
96 5 1 -2 41.272 82.544 0.428 3.11 12 8.1 2.4
97 5 1 2 41.272 82.544 0.428 3.11 12 18.5 12.7
98 4 3 -1 41.297 82.594 0.428 3.11 12 71.7 190.7
99 4 3 1 41.297 82.594 0.428 3.11 12 68.9 176.0
100 5 2 0 41.305 82.611 0.428 3.11 12 147.5 806.7
101 3 0 -4 42.459 84.919 0.438 3.0 6 132.1 312.5
102 3 0 4 42.459 84.919 0.438 3.0 6 138.2 341.9
103 5 2 -1 42.585 85.169 0.439 2.99 12 124.2 550.4
104 5 2 1 42.585 85.169 0.439 2.99 12 142.4 723.0
105 5 0 -3 43.801 87.601 0.449 2.9 6 188.4 613.6
106 5 0 3 43.801 87.601 0.449 2.9 6 154.1 410.9
107 6 1 0 43.876 87.751 0.45 2.89 12 68.8 163.4
108 2 2 4 44.383 88.766 0.454 2.86 12 61.9 130.8
109 6 0 -2 44.483 88.965 0.455 2.86 6 3.4 0.2
110 6 0 2 44.483 88.965 0.455 2.86 6 0.4 0.0
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 0 0 6.067 12.135 7.28769 1349.9 8.9 9.0 5.6
2 0 0 1 8.568 17.137 5.17 4716.9 31.0 31.2 5.6
3 1 1 0 10.549 21.097 4.20755 2975.7 19.5 19.6 5.6
4 2 0 0 12.204 24.408 3.64385 3840.9 25.2 25.3 5.6
5 1 1 1 13.653 27.305 3.2634 15233.3 100.0 100.0 5.6
6 2 0 1 14.988 29.976 2.97841 15041.8 98.7 98.5 5.6
7 2 1 0 16.239 32.478 2.75449 4071.4 26.7 26.6 5.6
8 0 0 2 17.336 34.673 2.585 3132.2 20.6 20.4 5.7
9 1 0 2 18.432 36.863 2.43628 241.4 1.6 1.6 5.7
10 3 0 0 18.487 36.974 2.42923 5672.9 37.2 36.9 5.7
11 1 1 2 20.47 40.941 2.20253 1465.7 9.6 9.5 5.7
12 3 0 1 20.509 41.017 2.19862 2033.5 13.3 13.2 5.7
13 2 0 2 21.429 42.858 2.10835 3102.5 20.4 20.1 5.7
14 2 2 0 21.478 42.956 2.10378 667.2 4.4 4.3 5.7
15 3 1 0 22.401 44.803 2.02124 3224.4 21.2 20.8 5.7
16 2 2 1 23.284 46.569 1.94862 909.1 6.0 5.9 5.7
17 2 1 2 24.12 48.24 1.88494 3801.9 25.0 24.5 5.7
18 3 1 1 24.153 48.307 1.88249 4061.2 26.7 26.1 5.7
19 4 0 0 25.01 50.021 1.82192 324.0 2.1 2.1 5.7
20 3 0 2 25.794 51.587 1.77023 3007.8 19.7 19.3 5.8
21 0 0 3 26.55 53.099 1.72333 393.6 2.6 2.5 5.8
22 3 2 0 27.433 54.867 1.67191 1299.3 8.5 8.3 5.8
23 2 2 2 28.169 56.338 1.6317 485.5 3.2 3.1 5.8
24 1 1 3 28.882 57.764 1.59475 1598.4 10.5 10.2 5.8
25 3 1 2 28.931 57.863 1.59228 2141.4 14.1 13.6 5.8
26 3 2 1 28.961 57.921 1.5908 4651.8 30.5 29.6 5.8
27 2 0 3 29.633 59.265 1.55789 1975.6 13.0 12.5 5.8
28 4 0 2 31.147 62.295 1.48921 372.5 2.4 2.4 5.8
29 2 1 3 31.819 63.639 1.46096 832.5 5.5 5.2 5.9
30 5 0 0 31.903 63.806 1.45754 1227.4 8.1 7.7 5.9
31 3 0 3 33.231 66.463 1.40556 440.7 2.9 2.8 5.9
32 5 0 1 33.304 66.608 1.40285 3704.0 24.3 23.2 5.9
33 4 2 0 34.007 68.014 1.37724 608.1 4.0 3.8 5.9
34 3 3 1 34.685 69.37 1.35359 327.0 2.1 2.0 5.9
35 2 2 3 35.295 70.591 1.33315 380.3 2.5 2.4 5.9
36 4 2 1 35.366 70.732 1.33083 1168.7 7.7 7.3 5.9
37 3 1 3 35.971 71.943 1.31138 1460.3 9.6 9.1 5.9
38 0 0 4 36.581 73.162 1.2925 509.1 3.3 3.2 6.0
39 5 0 2 37.351 74.702 1.26962 2294.1 15.1 14.2 6.0
40 1 1 4 38.568 77.136 1.23552 248.0 1.6 1.5 6.0
41 3 3 2 38.671 77.341 1.23276 487.5 3.2 3.0 6.0
42 2 0 4 39.223 78.446 1.21814 488.0 3.2 3.0 6.0
43 4 2 2 39.325 78.65 1.21549 1021.9 6.7 6.3 6.0
44 3 2 3 39.934 79.868 1.19999 1610.2 10.6 9.8 6.0
45 4 3 0 40.01 80.02 1.19809 202.7 1.3 1.2 6.0
46 2 1 4 41.171 82.342 1.17009 676.1 4.4 4.1 6.1
47 5 2 0 41.305 82.611 1.16696 1188.6 7.8 7.2 6.1
48 3 0 4 42.459 84.919 1.14104 654.4 4.3 3.9 6.1
49 5 2 1 42.585 85.169 1.13833 1273.4 8.4 7.7 6.1
50 5 0 3 43.801 87.601 1.11288 1024.5 6.7 6.1 6.2
51 6 1 0 43.876 87.751 1.11136 163.4 1.1 1.0 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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