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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COTUNNITE
1, td-matlockite, f-cotunnite
PbCl(2)
Orthorhombic P nam Z = 4
R =0.04 NR =532
26 .5 .1992
Ref.Str.:
Ju.Z.Nozik, L.E.Fykin, L.A.Muradjan (1976)
* Kristallogr., 21, 76-79 [Soviet Physics, Crystallogr., 21, 38-40]
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.615 alpha = 90.0
b = 9.022 beta = 90.0
c = 4.514 gamma = 90.0
Unit cell volume (cub. angs.) = 310.12
Molar volume ( cub.cm/mol.) = 46.7
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.2607 0.0955 0.25 0.0 Pb = 1.00
2 0.8575 0.0745 0.25 0.0 Cl = 1.00
3 0.4773 0.8379 0.25 0.0 Cl = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.2607 0.0955 0.25
2 2 0.8575 0.0745 0.25
3 3 0.4773 0.8379 0.25
4 1 0.7393 0.9045 0.75
5 2 0.1425 0.9255 0.75
6 3 0.5227 0.1621 0.75
7 1 0.7607 0.4045 0.25
8 2 0.3575 0.4255 0.25
9 3 0.9773 0.6621 0.25
10 1 0.2393 0.5955 0.75
11 2 0.6425 0.5745 0.75
12 3 0.0227 0.3379 0.75
X-ray density (g/cm cub.) = 5.95
MU (1/cm) = 1190.153 Mass attenuation coefficient (cm**2/g) = 199.875
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Pb 3.684 9
3.0762 2
2.8499 3
2.8734 2
2.8734 2
3.0717 3
3.0717 3
3.0672 2
3.6279 3
3.6279 3
2 Cl 4.344 8
3.5971 3
3.4075 2
3.4075 2
3.4955 3
3.4955 3
3.8309 3
3.5105 3
3.5105 3
3 Cl 4.344 10
3.5971 2
3.4955 2
3.4955 2
3.7106 3
3.7106 3
3.8309 2
4.1246 3
4.1246 3
3.5105 2
3.5105 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 1 1 0 7.606 15.213 0.086 111.2 4 13.9 89.5
2 0 2 0 9.832 19.664 0.111 65.67 2 113.2 1749.8
3 0 1 1 11.0 22.0 0.124 52.03 4 136.7 4044.1
4 1 2 0 11.447 22.895 0.129 47.89 4 218.4 9499.1
5 2 0 0 11.672 23.344 0.131 45.98 2 235.9 5320.7
6 1 1 1 12.472 24.944 0.14 40.01 8 194.0 12526.5
7 2 1 0 12.685 25.369 0.143 38.61 4 32.5 169.2
8 1 2 1 15.173 30.347 0.17 26.39 8 57.1 714.5
9 2 0 1 15.347 30.694 0.172 25.75 4 102.6 1127.3
10 2 2 0 15.351 30.703 0.172 25.74 4 126.0 1699.4
11 1 3 0 15.985 31.97 0.179 23.59 4 60.8 363.2
12 2 1 1 16.146 32.293 0.181 23.08 8 196.0 7372.8
13 0 3 1 17.925 35.85 0.2 18.39 4 296.8 6734.5
14 2 2 1 18.359 36.718 0.204 17.45 8 34.6 174.0
15 3 1 0 18.375 36.751 0.205 17.41 4 20.0 29.0
16 1 3 1 18.903 37.806 0.21 16.36 8 71.0 686.8
17 2 3 0 19.05 38.1 0.212 16.08 4 78.4 411.2
18 0 0 2 19.955 39.91 0.222 14.51 2 346.0 3611.2
19 0 4 0 19.969 39.938 0.222 14.49 2 227.8 1562.5
20 3 2 0 20.377 40.755 0.226 13.85 4 262.5 3968.7
21 1 4 0 20.866 41.731 0.231 13.13 4 138.7 1051.1
22 3 1 1 21.006 42.012 0.233 12.94 8 208.9 4696.5
23 1 1 2 21.473 42.945 0.238 12.32 8 11.9 14.6
24 2 3 1 21.611 43.223 0.239 12.14 8 251.3 6374.7
25 0 2 2 22.434 44.868 0.248 11.16 4 94.7 415.8
26 3 2 1 22.816 45.631 0.252 10.74 8 49.2 216.4
27 1 2 2 23.253 46.507 0.256 10.29 8 191.4 3135.7
28 1 4 1 23.263 46.525 0.256 10.28 8 19.5 32.6
29 2 0 2 23.375 46.749 0.258 10.17 4 206.4 1802.3
30 2 4 0 23.387 46.774 0.258 10.16 4 153.9 1001.2
31 3 3 0 23.397 46.795 0.258 10.15 4 21.9 20.2
32 4 0 0 23.867 47.734 0.263 9.7 2 227.9 1047.4
33 2 1 2 23.943 47.885 0.263 9.63 8 26.7 57.0
34 4 1 0 24.426 48.853 0.268 9.2 4 63.2 153.1
35 2 2 2 25.59 51.18 0.28 8.28 8 107.1 790.3
36 2 4 1 25.598 51.197 0.28 8.27 8 42.0 121.6
37 3 3 1 25.608 51.217 0.281 8.27 8 32.0 70.2
38 1 3 2 26.01 52.021 0.285 7.98 8 48.2 154.4
39 1 5 0 26.022 52.043 0.285 7.97 4 17.4 10.1
40 4 0 1 26.048 52.096 0.285 7.95 4 57.1 107.7
41 4 2 0 26.051 52.102 0.285 7.95 4 43.7 63.1
42 4 1 1 26.574 53.147 0.29 7.6 8 80.0 404.9
43 3 4 0 27.184 54.369 0.297 7.21 4 155.0 720.9
44 0 5 1 27.37 54.74 0.298 7.1 4 98.0 283.6
45 3 1 2 27.684 55.369 0.302 6.92 8 13.2 10.0
46 1 5 1 28.082 56.163 0.306 6.7 8 200.1 2232.3
47 4 2 1 28.109 56.219 0.306 6.69 8 41.3 94.9
48 2 3 2 28.18 56.359 0.307 6.65 8 66.4 244.2
49 2 5 0 28.19 56.381 0.307 6.64 4 42.1 49.1
50 4 3 0 28.612 57.223 0.311 6.42 4 76.4 155.9
51 0 4 2 28.869 57.738 0.313 6.29 4 200.0 1047.2
52 3 2 2 29.181 58.361 0.316 6.14 8 231.9 2747.9
53 3 4 1 29.189 58.377 0.317 6.14 8 31.2 49.8
54 1 4 2 29.557 59.114 0.32 5.97 8 125.4 781.1
55 2 5 1 30.151 60.301 0.326 5.71 8 2.8 0.4
56 4 3 1 30.555 61.11 0.33 5.54 8 169.5 1323.8
57 0 6 0 30.815 61.63 0.333 5.44 2 194.5 428.0
58 5 1 0 30.859 61.717 0.333 5.42 4 82.3 152.6
59 0 1 3 31.265 62.53 0.337 5.27 4 107.8 254.6
60 1 6 0 31.477 62.954 0.339 5.19 4 104.4 235.2
61 2 4 2 31.566 63.132 0.34 5.16 8 139.4 833.9
62 3 3 2 31.575 63.149 0.34 5.15 8 18.3 14.4
63 3 5 0 31.585 63.169 0.34 5.15 4 32.3 22.3
64 1 1 3 31.922 63.844 0.343 5.03 8 154.5 999.7
65 4 0 2 31.96 63.92 0.344 5.02 4 205.4 881.2
66 4 4 0 31.97 63.94 0.344 5.02 4 161.8 546.5
67 5 2 0 32.263 64.527 0.347 4.92 4 196.3 787.8
68 4 1 2 32.423 64.846 0.348 4.87 8 56.1 127.5
69 5 1 1 32.722 65.444 0.351 4.77 8 210.7 1761.3
70 1 2 3 33.302 66.604 0.356 4.59 8 37.1 52.7
71 1 6 1 33.321 66.643 0.357 4.59 8 7.6 2.2
72 2 0 3 33.398 66.796 0.357 4.57 4 74.0 104.0
73 2 6 0 33.42 66.84 0.358 4.56 4 229.8 1002.1
74 3 5 1 33.426 66.851 0.358 4.56 8 222.0 1868.8
75 1 5 2 33.768 67.535 0.361 4.46 8 14.9 8.3
76 4 2 2 33.792 67.585 0.361 4.46 8 40.6 61.1
77 4 4 1 33.8 67.599 0.361 4.45 8 34.2 43.4
78 2 1 3 33.851 67.702 0.362 4.44 8 150.8 840.1
79 5 2 1 34.085 68.17 0.364 4.38 8 47.0 80.5
80 5 3 0 34.536 69.072 0.368 4.26 4 41.2 30.1
81 3 4 2 34.768 69.536 0.37 4.2 8 140.9 693.6
82 0 3 3 34.92 69.839 0.372 4.16 4 234.4 951.8
83 2 2 3 35.193 70.385 0.374 4.1 8 26.1 23.2
84 2 6 1 35.212 70.423 0.374 4.09 8 47.7 77.7
85 1 3 3 35.542 71.084 0.377 4.02 8 56.4 106.2
86 2 5 2 35.647 71.293 0.378 4.0 8 37.8 47.5
87 4 3 2 36.018 72.036 0.382 3.92 8 69.4 157.0
88 4 5 0 36.027 72.055 0.382 3.91 4 0.8 0.0
89 5 3 1 36.303 72.605 0.384 3.86 8 61.0 119.5
90 3 6 0 36.541 73.083 0.386 3.81 4 85.9 116.9
91 3 1 3 36.956 73.912 0.39 3.73 8 170.1 897.8
92 1 7 0 37.311 74.623 0.393 3.66 4 37.4 21.3
93 6 0 0 37.367 74.734 0.394 3.65 2 141.9 153.0
94 2 3 3 37.382 74.764 0.394 3.65 8 205.1 1277.6
95 5 4 0 37.609 75.218 0.396 3.61 4 178.5 478.2
96 4 5 1 37.765 75.53 0.398 3.58 8 31.8 30.2
97 6 1 0 37.799 75.598 0.398 3.58 4 10.2 1.5
98 0 6 2 37.991 75.983 0.4 3.55 4 178.4 469.3
99 5 1 2 38.031 76.062 0.4 3.54 8 75.3 166.9
100 3 2 3 38.252 76.504 0.402 3.5 8 40.4 47.5
101 3 6 1 38.27 76.541 0.402 3.5 8 33.1 31.9
102 0 7 1 38.428 76.856 0.403 3.48 4 204.1 602.0
103 1 4 3 38.583 77.165 0.405 3.45 8 15.8 7.1
104 1 6 2 38.594 77.188 0.405 3.45 8 95.8 263.5
105 3 5 2 38.692 77.385 0.406 3.43 8 29.7 25.2
106 1 7 1 39.029 78.057 0.409 3.39 8 67.5 128.1
107 4 4 2 39.045 78.09 0.409 3.38 8 148.8 622.7
108 6 0 1 39.083 78.167 0.409 3.38 4 76.5 82.3
109 6 2 0 39.086 78.171 0.409 3.38 4 63.7 56.9
110 2 7 0 39.121 78.242 0.41 3.37 4 34.7 16.9
111 5 2 2 39.315 78.63 0.411 3.34 8 180.5 906.7
112 5 4 1 39.322 78.644 0.411 3.34 8 72.1 144.5
113 6 1 1 39.509 79.019 0.413 3.32 8 111.9 345.4
114 2 4 3 40.375 80.75 0.42 3.21 8 34.6 32.0
115 3 3 3 40.383 80.765 0.421 3.21 8 27.2 19.8
116 2 6 2 40.386 80.772 0.421 3.21 8 212.0 1198.8
117 4 0 3 40.732 81.464 0.424 3.17 4 47.9 30.2
118 4 6 0 40.752 81.504 0.424 3.17 4 111.9 164.9
119 6 2 1 40.781 81.561 0.424 3.16 8 0.7 0.0
120 2 7 1 40.816 81.631 0.424 3.16 8 144.9 551.3
121 4 1 3 41.154 82.307 0.427 3.12 8 68.0 120.2
122 6 3 0 41.205 82.41 0.428 3.12 4 45.9 27.3
123 5 3 2 41.431 82.863 0.43 3.09 8 38.1 37.4
124 5 5 0 41.44 82.881 0.43 3.09 4 59.1 44.9
125 0 5 3 41.802 83.604 0.433 3.06 4 81.4 84.3
126 3 7 0 42.088 84.176 0.435 3.03 4 9.4 1.1
127 1 5 3 42.392 84.783 0.438 3.0 8 169.1 714.6
128 4 2 3 42.415 84.829 0.438 3.0 8 34.6 30.0
129 4 6 1 42.432 84.865 0.438 3.0 8 76.2 144.7
130 4 5 2 42.845 85.69 0.441 2.97 8 0.7 0.0
131 6 3 1 42.882 85.765 0.442 2.96 8 152.3 571.7
132 0 0 4 43.045 86.09 0.443 2.95 2 255.0 399.0
133 0 8 0 43.08 86.161 0.443 2.95 2 19.7 2.4
134 5 5 1 43.117 86.233 0.444 2.95 8 191.3 896.9
135 3 4 3 43.325 86.651 0.445 2.93 8 26.1 16.6
136 3 6 2 43.336 86.673 0.445 2.93 8 79.7 154.7
137 1 8 0 43.668 87.335 0.448 2.91 4 177.4 380.3
138 3 7 1 43.761 87.523 0.449 2.9 8 113.5 310.5
139 1 1 4 44.05 88.1 0.451 2.88 8 9.2 2.0
140 1 7 2 44.077 88.153 0.452 2.88 8 35.1 29.5
141 6 0 2 44.13 88.261 0.452 2.88 4 131.5 207.0
142 6 4 0 44.139 88.279 0.452 2.88 4 108.7 141.4
143 2 5 3 44.154 88.307 0.452 2.87 8 2.4 0.1
144 5 4 2 44.364 88.728 0.454 2.86 8 166.2 658.0
145 4 3 3 44.506 89.013 0.455 2.85 8 144.4 494.9
146 6 1 2 44.548 89.096 0.455 2.85 8 9.2 2.0
147 0 2 4 44.717 89.434 0.457 2.84 4 72.2 61.6
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 2 0 9.832 19.664 4.511 1749.8 14.0 14.0 5.6
2 0 1 1 11.0 22.0 4.03691 4044.1 32.3 32.4 5.6
3 1 2 0 11.447 22.895 3.88113 9499.1 75.8 75.9 5.6
4 2 0 0 11.672 23.344 3.8075 5320.7 42.5 42.5 5.6
5 1 1 1 12.472 24.944 3.56672 12526.5 100.0 100.0 5.6
6 2 1 0 12.685 25.369 3.50791 169.2 1.4 1.4 5.6
7 1 2 1 15.173 30.347 2.94291 714.5 5.7 5.7 5.6
8 2 2 0 15.351 30.703 2.90961 2826.7 22.6 22.5 5.6
9 1 3 0 15.985 31.97 2.79711 363.2 2.9 2.9 5.6
10 2 1 1 16.146 32.293 2.76986 7372.8 58.9 58.5 5.6
11 0 3 1 17.925 35.85 2.50276 6734.5 53.8 53.3 5.7
12 2 2 1 18.359 36.718 2.44559 203.0 1.6 1.6 5.7
13 1 3 1 18.903 37.806 2.37764 686.8 5.5 5.4 5.7
14 2 3 0 19.05 38.1 2.35998 411.2 3.3 3.2 5.7
15 0 0 2 19.955 39.91 2.257 5173.7 41.3 40.8 5.7
16 3 2 0 20.377 40.755 2.21216 3968.7 31.7 31.2 5.7
17 1 4 0 20.866 41.731 2.16263 1051.1 8.4 8.3 5.7
18 3 1 1 21.006 42.012 2.14884 4696.5 37.5 36.9 5.7
19 2 3 1 21.611 43.223 2.0914 6374.7 50.9 50.1 5.7
20 0 2 2 22.434 44.868 2.01845 415.8 3.3 3.3 5.7
21 3 2 1 22.816 45.631 1.98645 216.4 1.7 1.7 5.7
22 1 2 2 23.253 46.507 1.95108 3168.3 25.3 24.8 5.7
23 2 0 2 23.375 46.749 1.94152 2823.6 22.5 22.1 5.7
24 4 0 0 23.867 47.734 1.90375 1047.4 8.4 8.2 5.7
25 4 1 0 24.426 48.853 1.86273 153.1 1.2 1.2 5.7
26 2 2 2 25.59 51.18 1.78336 982.1 7.8 7.6 5.8
27 1 3 2 26.01 52.021 1.75649 164.5 1.3 1.3 5.8
28 4 0 1 26.048 52.096 1.75413 170.8 1.4 1.3 5.8
29 4 1 1 26.574 53.147 1.72189 404.9 3.2 3.1 5.8
30 3 4 0 27.184 54.369 1.68604 720.9 5.8 5.6 5.8
31 0 5 1 27.37 54.74 1.6755 283.6 2.3 2.2 5.8
32 1 5 1 28.082 56.163 1.63636 2327.1 18.6 18.0 5.8
33 2 3 2 28.18 56.359 1.63113 293.2 2.3 2.3 5.8
34 4 3 0 28.612 57.223 1.60854 155.9 1.2 1.2 5.8
35 0 4 2 28.869 57.738 1.59541 1047.2 8.4 8.1 5.8
36 3 2 2 29.181 58.361 1.57985 2797.7 22.3 21.6 5.8
37 1 4 2 29.557 59.114 1.56151 781.1 6.2 6.0 5.8
38 4 3 1 30.555 61.11 1.51521 1323.8 10.6 10.2 5.8
39 0 6 0 30.815 61.63 1.50367 428.0 3.4 3.3 5.8
40 5 1 0 30.859 61.717 1.50175 152.6 1.2 1.2 5.8
41 0 1 3 31.265 62.53 1.48417 254.6 2.0 2.0 5.8
42 1 6 0 31.477 62.954 1.47518 235.2 1.9 1.8 5.9
43 2 4 2 31.566 63.132 1.47145 870.6 7.0 6.7 5.9
44 1 1 3 31.922 63.844 1.45676 999.7 8.0 7.6 5.9
45 4 0 2 31.96 63.92 1.45521 1427.7 11.4 10.9 5.9
46 5 2 0 32.263 64.527 1.44298 787.8 6.3 6.0 5.9
47 4 1 2 32.423 64.846 1.43664 127.5 1.0 1.0 5.9
48 5 1 1 32.722 65.444 1.42496 1761.3 14.1 13.4 5.9
49 3 5 1 33.426 66.851 1.39834 2974.8 23.7 22.6 5.9
50 2 1 3 33.851 67.702 1.38282 840.1 6.7 6.4 5.9
51 3 4 2 34.768 69.536 1.35076 693.6 5.5 5.3 5.9
52 0 3 3 34.92 69.839 1.34564 951.8 7.6 7.2 5.9
53 4 3 2 36.018 72.036 1.30991 157.1 1.3 1.2 5.9
54 3 1 3 36.956 73.912 1.28123 897.8 7.2 6.7 6.0
55 2 3 3 37.382 74.764 1.26873 1430.7 11.4 10.7 6.0
56 5 4 0 37.609 75.218 1.2622 478.2 3.8 3.6 6.0
57 0 6 2 37.991 75.983 1.25138 469.3 3.7 3.5 6.0
58 5 1 2 38.031 76.062 1.25028 166.9 1.3 1.2 6.0
59 0 7 1 38.428 76.856 1.23933 602.0 4.8 4.5 6.0
60 1 6 2 38.594 77.188 1.23482 270.7 2.2 2.0 6.0
61 4 4 2 39.045 78.09 1.2228 750.9 6.0 5.6 6.0
62 6 0 1 39.083 78.167 1.22179 139.2 1.1 1.0 6.0
63 5 2 2 39.315 78.63 1.21575 1051.2 8.4 7.8 6.0
64 6 1 1 39.509 79.019 1.21074 345.4 2.8 2.6 6.0
65 2 6 2 40.386 80.772 1.18882 1250.5 10.0 9.3 6.1
66 4 6 0 40.752 81.504 1.17999 195.0 1.6 1.4 6.1
67 2 7 1 40.816 81.631 1.17847 551.3 4.4 4.1 6.1
68 1 5 3 42.392 84.783 1.14252 744.6 5.9 5.5 6.1
69 4 6 1 42.432 84.865 1.14163 144.7 1.2 1.1 6.1
70 6 3 1 42.882 85.765 1.13194 571.7 4.6 4.2 6.1
71 0 0 4 43.045 86.09 1.1285 399.0 3.2 2.9 6.1
72 5 5 1 43.117 86.233 1.12699 896.9 7.2 6.5 6.1
73 3 6 2 43.336 86.673 1.1224 171.3 1.4 1.2 6.1
74 1 8 0 43.668 87.335 1.11558 380.3 3.0 2.8 6.2
75 3 7 1 43.761 87.523 1.11368 310.5 2.5 2.3 6.2
76 6 0 2 44.13 88.261 1.10626 348.5 2.8 2.5 6.2
77 5 4 2 44.364 88.728 1.10163 658.0 5.3 4.8 6.2
78 4 3 3 44.506 89.013 1.09885 494.9 4.0 3.6 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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