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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PARATACAMITE
1, f-atacamite
Cu(2)(OH)(3)Cl
Hexagonal R 3(-) Z = 6
R3(-)
25 .5 .1989
Ref.Str.:
M.E. Fleet (1975)
* Acta Cryst., B 31, 183-187
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.827 alpha = 90.0
b = 6.827 beta = 90.0
c = 14.041 gamma = 120.0
Unit cell volume (cub. angs.) = 566.75
Molar volume ( cub.cm/mol.) = 56.9
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.5 0.0 Cu = 1.00
2 0.5 0.0 0.0 0.0 Cu = 1.00
3 0.2064 0.7936 0.0614 0.0 O = 1.00
4 0.0 0.0 0.1938 0.0 Cl = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.5
2 2 0.5 0.0 0.0
3 3 0.2064 0.7936 0.0614
4 4 0.0 0.0 0.1938
5 2 0.0 0.5 0.0
6 2 0.5 0.5 0.0
7 3 0.2064 0.4128 0.0614
8 3 0.5872 0.7936 0.0614
9 1 0.6667 0.3333 0.8333
10 1 0.3333 0.6667 0.1667
11 2 0.6667 0.8333 0.3333
12 2 0.8333 0.1667 0.6667
13 3 0.8731 0.7461 0.3947
14 3 0.9205 0.4603 0.7281
15 4 0.6667 0.3333 0.5271
16 4 0.3333 0.6667 0.8605
17 2 0.1667 0.8333 0.3333
18 2 0.8333 0.6667 0.6667
19 2 0.1667 0.3333 0.3333
20 2 0.3333 0.1666 0.6667
21 3 0.2539 0.1269 0.3947
22 3 0.5397 0.4603 0.7281
23 3 0.8731 0.1269 0.3947
24 3 0.5397 0.0794 0.7281
25 3 0.7936 0.2064 0.9386
26 4 0.0 0.0 0.8062
27 3 0.7936 0.5872 0.9386
28 3 0.4128 0.2064 0.9386
29 3 0.1269 0.2539 0.6053
30 3 0.0795 0.5397 0.2719
31 4 0.3333 0.6667 0.4729
32 4 0.6667 0.3333 0.1395
33 3 0.7461 0.8731 0.6053
34 3 0.4603 0.5397 0.2719
35 3 0.1269 0.8731 0.6053
36 3 0.4603 0.9206 0.2719
X-ray density (g/cm cub.) = 3.7
MU (1/cm) = 193.897 Mass attenuation coefficient (cm**2/g) = 52.404
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 3.348 6
2.1066 3
2.1066 3
2.1066 3
2.1066 3
2.1066 3
2.1066 3
2 Cu 3.348 6
1.9804 3
1.9805 3
2.779 4
1.9804 3
1.9805 3
2.779 4
3 O 3.804 10
3.068 4
2.5998 3
2.5998 3
3.1958 4
2.9882 3
2.9882 3
3.3154 3
3.6162 4
3.6161 4
3.3154 3
4 Cl 4.344 18
3.068 3
3.068 3
3.068 3
3.1957 3
3.1957 3
3.1957 3
4.3355 3
4.3354 3
4.3354 3
3.6162 3
3.6161 3
4.0145 4
4.0145 4
4.0145 4
3.6162 3
3.6161 3
3.6162 3
3.6161 3
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 1 8.127 16.253 0.092 97.14 6 158.3 4547.4
2 0 0 3 9.473 18.945 0.107 70.91 2 124.4 683.2
3 1 0 -2 9.807 19.614 0.111 66.02 6 37.3 172.0
4 1 1 0 13.042 26.083 0.146 36.42 6 66.2 297.8
5 1 0 4 14.785 29.571 0.166 27.89 6 40.3 84.7
6 2 0 -1 15.443 30.886 0.173 25.41 6 155.3 1144.1
7 1 1 -3 16.218 32.437 0.181 22.86 6 217.0 2010.8
8 1 1 3 16.218 32.437 0.181 22.86 6 217.0 2010.9
9 2 0 2 16.423 32.846 0.184 22.25 6 145.6 881.3
10 1 0 -5 17.678 35.356 0.197 18.95 6 18.1 11.7
11 0 0 6 19.218 38.435 0.214 15.77 2 247.3 600.4
12 2 0 -4 19.917 39.834 0.221 14.57 6 345.7 3253.4
13 1 2 -1 20.428 40.857 0.227 13.77 6 61.1 95.9
14 2 1 1 20.428 40.857 0.227 13.77 6 61.1 95.9
15 1 2 2 21.207 42.414 0.235 12.67 6 17.3 7.1
16 2 1 -2 21.207 42.414 0.235 12.67 6 17.3 7.1
17 2 0 5 22.23 44.461 0.246 11.39 6 158.6 535.1
18 3 0 0 23.007 46.015 0.254 10.54 6 25.5 12.8
19 1 1 -6 23.521 47.041 0.259 10.03 6 42.7 34.1
20 1 1 6 23.521 47.041 0.259 10.03 6 42.7 34.1
21 1 0 7 23.923 47.847 0.263 9.65 6 179.8 582.8
22 1 2 -4 24.118 48.236 0.265 9.47 6 14.9 3.9
23 2 1 4 24.118 48.236 0.265 9.47 6 14.9 3.9
24 3 0 -3 25.093 50.186 0.275 8.66 6 257.1 1068.6
25 3 0 3 25.093 50.186 0.275 8.66 6 140.9 321.1
26 1 2 5 26.137 52.274 0.286 7.89 6 86.1 109.3
27 2 1 -5 26.137 52.274 0.286 7.89 6 86.1 109.3
28 2 2 0 26.828 53.656 0.293 7.43 6 343.0 1633.4
29 1 0 -8 27.246 54.491 0.297 7.18 6 47.3 30.0
30 2 0 -7 27.65 55.3 0.301 6.94 6 136.8 242.5
31 1 3 1 28.225 56.45 0.307 6.62 6 119.0 175.1
32 3 1 -1 28.225 56.45 0.307 6.62 6 119.0 175.1
33 2 2 -3 28.711 57.421 0.312 6.37 6 83.8 83.5
34 2 2 3 28.711 57.421 0.312 6.37 6 83.8 83.5
35 1 3 -2 28.841 57.683 0.313 6.31 6 64.6 49.2
36 3 1 2 28.841 57.683 0.313 6.31 6 64.6 49.2
37 0 0 9 29.586 59.173 0.32 5.96 2 54.2 10.9
38 2 0 8 30.69 61.381 0.331 5.49 6 213.3 466.5
39 3 0 -6 30.73 61.459 0.332 5.47 6 11.6 1.4
40 3 0 6 30.73 61.459 0.332 5.47 6 89.7 82.2
41 1 2 -7 31.066 62.132 0.335 5.34 6 188.2 353.6
42 2 1 7 31.066 62.132 0.335 5.34 6 188.2 353.6
43 1 3 4 31.23 62.459 0.337 5.28 6 16.8 2.8
44 3 1 -4 31.23 62.459 0.337 5.28 6 16.8 2.8
45 4 0 1 31.602 63.204 0.34 5.14 6 153.3 226.0
46 4 0 -2 32.178 64.357 0.346 4.95 6 185.4 317.6
47 1 1 -9 32.878 65.757 0.352 4.72 6 110.1 106.9
48 1 1 9 32.878 65.757 0.352 4.72 6 110.1 106.9
49 1 3 -5 32.954 65.908 0.353 4.7 6 65.0 37.1
50 3 1 5 32.954 65.908 0.353 4.7 6 65.0 37.1
51 1 2 8 33.921 67.843 0.362 4.42 6 86.4 61.6
52 2 1 -8 33.921 67.843 0.362 4.42 6 86.4 61.6
53 2 2 -6 33.959 67.917 0.363 4.41 6 243.7 489.3
54 2 2 6 33.959 67.917 0.363 4.41 6 243.7 489.3
55 1 0 10 34.323 68.645 0.366 4.31 6 73.1 43.1
56 4 0 4 34.433 68.867 0.367 4.28 6 258.1 533.3
57 2 3 -1 34.788 69.575 0.37 4.2 6 135.1 143.1
58 3 2 1 34.788 69.575 0.37 4.2 6 135.1 143.0
59 2 3 2 35.338 70.675 0.375 4.07 6 29.0 6.4
60 3 2 -2 35.338 70.675 0.375 4.07 6 29.0 6.4
61 4 0 -5 36.08 72.16 0.382 3.9 6 144.4 152.0
62 1 4 0 36.658 73.315 0.388 3.79 6 51.6 18.8
63 4 1 0 36.658 73.315 0.388 3.79 6 51.6 18.8
64 1 3 7 37.354 74.707 0.394 3.66 6 126.0 108.4
65 3 1 -7 37.354 74.707 0.394 3.66 6 126.0 108.5
66 2 0 -10 37.397 74.793 0.394 3.65 6 263.0 471.3
67 2 3 -4 37.504 75.007 0.395 3.63 6 31.8 6.9
68 3 2 4 37.504 75.007 0.395 3.63 6 31.8 6.9
69 1 0 -11 38.123 76.247 0.401 3.52 6 95.1 59.6
70 1 4 -3 38.265 76.53 0.402 3.5 6 172.6 194.9
71 1 4 3 38.265 76.53 0.402 3.5 6 136.0 120.9
72 4 1 -3 38.265 76.53 0.402 3.5 6 136.0 120.9
73 4 1 3 38.265 76.53 0.402 3.5 6 172.6 194.9
74 3 0 -9 39.029 78.058 0.409 3.39 6 72.8 33.5
75 3 0 9 39.029 78.058 0.409 3.39 6 100.2 63.5
76 2 3 5 39.099 78.198 0.409 3.38 6 15.0 1.4
77 3 2 -5 39.099 78.198 0.409 3.38 6 15.0 1.4
78 1 3 -8 40.005 80.011 0.417 3.25 6 34.0 7.0
79 3 1 8 40.005 80.011 0.417 3.25 6 34.0 7.0
80 4 0 7 40.341 80.682 0.42 3.21 6 77.1 35.7
81 1 2 -10 40.383 80.766 0.421 3.21 6 22.6 3.1
82 2 1 10 40.383 80.766 0.421 3.21 6 22.6 3.1
83 5 0 -1 40.823 81.646 0.424 3.16 6 42.5 10.7
84 2 0 11 41.095 82.189 0.427 3.13 6 178.1 185.3
85 0 0 12 41.171 82.343 0.427 3.12 2 183.4 65.3
86 5 0 2 41.345 82.69 0.429 3.1 6 2.9 0.0
87 2 2 -9 41.984 83.968 0.434 3.04 6 84.1 40.2
88 2 2 9 41.984 83.968 0.434 3.04 6 84.1 40.2
89 3 3 0 42.607 85.215 0.439 2.99 6 86.3 41.6
90 4 0 -8 42.946 85.893 0.442 2.96 6 152.7 128.8
91 1 4 -6 42.981 85.962 0.443 2.96 6 12.7 0.9
92 1 4 6 42.981 85.962 0.443 2.96 6 39.1 8.5
93 4 1 -6 42.981 85.962 0.443 2.96 6 39.1 8.4
94 4 1 6 42.981 85.962 0.443 2.96 6 12.7 0.9
95 2 3 -7 43.278 86.556 0.445 2.93 6 128.9 91.1
96 3 2 7 43.278 86.556 0.445 2.93 6 128.9 91.1
97 5 0 -4 43.423 86.847 0.446 2.92 6 9.1 0.5
98 2 4 1 43.755 87.509 0.449 2.9 6 106.7 61.7
99 4 2 -1 43.755 87.509 0.449 2.9 6 106.7 61.7
100 1 2 11 44.024 88.048 0.451 2.88 6 79.1 33.7
101 2 1 -11 44.024 88.048 0.451 2.88 6 79.1 33.7
102 1 1 -12 44.1 88.2 0.452 2.88 6 21.6 2.5
103 1 1 12 44.1 88.2 0.452 2.88 6 21.6 2.5
104 3 3 -3 44.162 88.324 0.452 2.87 6 129.0 89.3
105 3 3 3 44.162 88.324 0.452 2.87 6 129.0 89.3
106 2 4 -2 44.272 88.545 0.453 2.87 6 166.9 149.2
107 4 2 2 44.272 88.545 0.453 2.87 6 166.9 149.2
108 5 0 5 44.976 89.952 0.459 2.83 6 68.9 25.1
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 1 8.127 16.253 5.44899 4547.4 100.0 100.0 5.6
2 0 0 3 9.473 18.945 4.68033 683.2 15.0 15.0 5.6
3 1 0 2 9.807 19.614 4.52231 172.0 3.8 3.8 5.6
4 1 1 0 13.042 26.083 3.4135 297.8 6.5 6.5 5.6
5 1 0 4 14.785 29.571 3.01835 84.7 1.9 1.8 5.6
6 2 0 1 15.443 30.886 2.89276 1144.1 25.2 24.9 5.6
7 1 1 3 16.218 32.437 2.75792 4021.7 88.4 87.4 5.6
8 2 0 2 16.423 32.846 2.72449 881.3 19.4 19.1 5.6
9 0 0 6 19.218 38.435 2.34017 600.4 13.2 13.0 5.7
10 2 0 4 19.917 39.834 2.26116 3253.4 71.5 70.2 5.7
11 1 2 1 20.428 40.857 2.20689 191.8 4.2 4.1 5.7
12 2 0 5 22.23 44.461 2.036 535.1 11.8 11.5 5.7
13 1 1 6 23.521 47.041 1.93014 68.2 1.5 1.5 5.7
14 1 0 7 23.923 47.847 1.89952 582.8 12.8 12.5 5.7
15 3 0 3 25.093 50.186 1.81633 1389.7 30.6 29.6 5.7
16 2 1 5 26.137 52.274 1.74859 218.7 4.8 4.7 5.8
17 2 2 0 26.828 53.656 1.70675 1633.4 35.9 34.7 5.8
18 2 0 7 27.65 55.3 1.65983 242.5 5.3 5.1 5.8
19 3 1 1 28.225 56.45 1.62872 350.2 7.7 7.4 5.8
20 2 2 3 28.711 57.421 1.60346 167.1 3.7 3.5 5.8
21 1 3 2 28.841 57.683 1.59681 98.4 2.2 2.1 5.8
22 2 0 8 30.69 61.381 1.50918 466.5 10.3 9.8 5.8
23 3 0 6 30.73 61.459 1.50744 83.6 1.8 1.8 5.8
24 1 2 7 31.066 62.132 1.49271 707.2 15.6 14.8 5.8
25 4 0 1 31.602 63.204 1.46997 226.0 5.0 4.7 5.9
26 4 0 2 32.178 64.357 1.44638 317.6 7.0 6.6 5.9
27 1 1 9 32.878 65.757 1.41894 213.8 4.7 4.5 5.9
28 3 1 5 32.954 65.908 1.41605 74.3 1.6 1.5 5.9
29 1 2 8 33.921 67.843 1.38029 123.2 2.7 2.6 5.9
30 2 2 6 33.959 67.917 1.37896 978.6 21.5 20.3 5.9
31 4 0 4 34.433 68.867 1.36225 533.3 11.7 11.1 5.9
32 2 3 1 34.788 69.575 1.3501 286.1 6.3 5.9 5.9
33 4 0 5 36.08 72.16 1.30797 152.0 3.3 3.1 5.9
34 3 1 7 37.354 74.707 1.26955 216.9 4.8 4.5 6.0
35 2 0 10 37.397 74.793 1.26831 471.3 10.4 9.7 6.0
36 1 0 11 38.123 76.247 1.24771 59.6 1.3 1.2 6.0
37 4 1 3 38.265 76.53 1.24379 631.6 13.9 12.9 6.0
38 3 0 9 39.029 78.058 1.22323 97.0 2.1 2.0 6.0
39 2 0 11 41.095 82.189 1.17188 185.3 4.1 3.7 6.1
40 0 0 12 41.171 82.343 1.17008 65.3 1.4 1.3 6.1
41 2 2 9 41.984 83.968 1.15152 80.4 1.8 1.6 6.1
42 4 0 8 42.946 85.893 1.13058 128.8 2.8 2.6 6.1
43 3 2 7 43.278 86.556 1.12361 182.2 4.0 3.6 6.1
44 2 4 1 43.755 87.509 1.11381 123.3 2.7 2.5 6.2
45 2 1 11 44.024 88.048 1.10838 67.4 1.5 1.3 6.2
46 3 3 3 44.162 88.324 1.10563 178.7 3.9 3.6 6.2
47 4 2 2 44.272 88.545 1.10344 298.5 6.6 5.9 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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