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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TOLBACHITE
2
CuCl(2)
Monoclinic C 2/m Z = 2
C2/m
25 .5 .17
Ref.Str.:
Bergasova, L.P., Filatov S.K. (1983)
* Dokl.AN SSSR, 270, 415-417
R: Locality - olbachik volcano, Kamchatka, Russia.
Coordinates of atoms are from synthetic sample. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.89 alpha = 90.0
b = 3.31 beta = 122.3
c = 6.82 gamma = 90.0
Unit cell volume (cub. angs.) = 131.47
Molar volume ( cub.cm/mol.) = 39.59
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 0.5 Cu = 1.00
2 0.5048 0.0 0.2294 1.0 Cl = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.5048 0.0 0.2294
3 2 0.4952 0.0 0.7706
4 1 0.5 0.5 0.0
5 2 0.0048 0.5 0.2294
6 2 0.9952 0.5 0.7706
X-ray density (g/cm cub.) = 3.4
MU (1/cm) = 274.694 Mass attenuation coefficient (cm**2/g) = 80.903
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 3.348 6
2.9545 2
2.9545 2
2.2655 2
2.2655 2
2.2655 2
2.2655 2
2 Cl 4.344 12
3.31 2
3.31 2
3.7267 2
3.0942 2
3.8219 2
3.8219 2
3.8219 2
3.8219 2
3.8014 2
3.8014 2
3.6217 2
3.6217 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 0 0 1 7.679 15.358 0.087 109.07 2 59.8 4518.5
2 2 0 -1 12.928 25.856 0.145 37.1 2 59.1 1499.5
3 2 0 -2 14.868 29.737 0.167 27.56 2 2.0 1.3
4 2 0 0 15.339 30.678 0.172 25.78 2 98.6 2902.2
5 1 1 -1 15.411 30.821 0.172 25.52 4 39.1 900.8
6 0 0 2 15.5 31.0 0.173 25.21 2 2.4 1.6
7 1 1 0 15.526 31.052 0.174 25.12 4 4.0 9.3
8 1 1 -2 18.935 37.869 0.211 16.3 4 89.4 3013.0
9 1 1 1 19.222 38.444 0.214 15.76 4 40.5 597.1
10 2 0 -3 20.032 40.065 0.222 14.38 2 25.2 105.3
11 2 0 1 20.757 41.514 0.23 13.29 2 47.1 341.2
12 0 0 3 23.632 47.264 0.26 9.92 2 27.1 84.5
13 3 1 -2 24.326 48.653 0.267 9.29 4 79.1 1345.2
14 3 1 -1 24.562 49.124 0.27 9.09 4 33.2 232.5
15 1 1 -3 24.78 49.56 0.272 8.91 4 57.6 682.9
16 1 1 2 25.167 50.333 0.276 8.6 4 79.1 1245.2
17 4 0 -2 26.58 53.161 0.29 7.59 2 6.0 3.1
18 3 1 -3 26.73 53.459 0.292 7.5 4 57.6 575.8
19 2 0 -4 26.889 53.779 0.294 7.4 2 71.4 436.1
20 3 1 0 27.387 54.774 0.299 7.09 4 3.7 2.3
21 4 0 -3 27.551 55.102 0.3 7.0 2 22.3 40.2
22 0 2 0 27.738 55.476 0.302 6.89 2 76.1 461.9
23 2 0 2 27.76 55.52 0.302 6.88 2 4.4 1.5
24 4 0 -1 28.124 56.248 0.306 6.68 2 48.5 182.0
25 0 2 1 28.962 57.924 0.314 6.25 4 43.7 276.0
26 4 0 -4 30.877 61.754 0.333 5.41 2 65.0 264.9
27 2 2 -1 31.091 62.183 0.335 5.33 4 44.2 240.8
28 3 1 -4 31.346 62.693 0.338 5.24 4 10.3 13.0
29 4 0 0 31.941 63.883 0.343 5.03 2 70.0 285.0
30 1 1 -4 32.061 64.122 0.345 4.99 4 9.2 9.9
31 2 2 -2 32.105 64.21 0.345 4.97 4 6.1 4.3
32 0 0 4 32.309 64.618 0.347 4.9 2 65.5 243.3
33 3 1 1 32.337 64.674 0.347 4.89 4 35.8 145.3
34 2 2 0 32.367 64.735 0.348 4.88 4 69.6 547.9
35 0 2 2 32.459 64.918 0.348 4.85 4 5.6 3.5
36 1 1 3 32.52 65.039 0.349 4.83 4 48.4 261.9
37 2 0 -5 34.907 69.814 0.371 4.17 2 55.7 149.5
38 2 2 -3 35.303 70.605 0.375 4.07 4 22.0 45.6
39 2 2 1 35.803 71.606 0.38 3.96 4 37.1 126.4
40 2 0 3 35.909 71.819 0.381 3.94 2 25.2 28.9
41 4 0 -5 36.182 72.363 0.383 3.88 2 55.8 139.9
42 5 1 -3 37.398 74.796 0.394 3.65 4 49.3 205.0
43 4 0 1 37.661 75.321 0.397 3.6 2 34.2 48.8
44 5 1 -2 37.704 75.409 0.397 3.59 4 60.9 308.3
45 3 1 -5 37.74 75.481 0.397 3.59 4 14.2 16.7
46 0 2 3 37.898 75.796 0.399 3.56 4 22.7 42.6
47 3 1 2 39.017 78.034 0.409 3.39 4 61.5 296.4
48 5 1 -4 39.197 78.395 0.41 3.36 4 10.6 8.8
49 5 1 -1 40.101 80.202 0.418 3.24 4 24.8 46.1
50 4 2 -2 40.213 80.426 0.419 3.23 4 6.4 3.1
51 2 2 -4 40.464 80.929 0.421 3.2 4 55.8 230.8
52 1 1 -5 40.604 81.208 0.422 3.18 4 14.8 16.2
53 4 2 -3 41.008 82.017 0.426 3.14 4 18.6 25.1
54 1 1 4 41.142 82.284 0.427 3.12 4 7.6 4.1
55 2 2 2 41.182 82.364 0.427 3.12 4 4.9 1.7
56 4 2 -1 41.486 82.972 0.43 3.09 4 38.6 106.7
57 0 0 5 41.921 83.842 0.434 3.05 2 48.1 81.5
58 6 0 -3 42.158 84.317 0.436 3.02 2 16.8 9.9
59 6 0 -4 42.829 85.658 0.441 2.97 2 51.7 91.9
60 5 1 -5 43.032 86.063 0.443 2.95 4 11.8 9.5
61 4 0 -6 43.243 86.487 0.445 2.94 2 14.2 6.9
62 6 0 -2 43.54 87.081 0.447 2.91 2 6.7 1.5
63 4 2 -4 43.853 87.707 0.45 2.89 4 51.9 180.1
64 2 0 -6 44.203 88.405 0.453 2.87 2 12.8 5.4
65 5 1 0 44.513 89.025 0.455 2.85 4 4.4 1.3
66 4 2 0 44.8 89.601 0.457 2.84 4 56.0 206.1
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 0 0 1 7.679 15.358 5.76469 4518.5 100.0 100.0 5.6
2 2 0 -1 12.928 25.856 3.44294 1499.5 33.2 32.9 5.6
3 2 0 0 15.339 30.678 2.91193 2902.2 64.2 63.5 5.6
4 1 1 -1 15.411 30.821 2.89866 900.8 19.9 19.7 5.6
5 1 1 -2 18.935 37.869 2.37384 3013.0 66.7 65.5 5.7
6 1 1 1 19.222 38.444 2.33966 597.1 13.2 13.0 5.7
7 2 0 -3 20.032 40.065 2.24867 105.3 2.3 2.3 5.7
8 2 0 1 20.757 41.514 2.17345 341.2 7.6 7.4 5.7
9 0 0 3 23.632 47.264 1.92156 84.5 1.9 1.8 5.7
10 3 1 -2 24.326 48.653 1.8699 1345.2 29.8 28.9 5.7
11 3 1 -1 24.562 49.124 1.85306 232.5 5.1 5.0 5.7
12 1 1 -3 24.78 49.56 1.83777 682.9 15.1 14.7 5.7
13 1 1 2 25.167 50.333 1.81134 1245.2 27.6 26.7 5.8
14 3 1 -3 26.73 53.459 1.71257 575.8 12.7 12.3 5.8
15 2 0 -4 26.889 53.779 1.70315 436.1 9.7 9.3 5.8
16 0 2 0 27.738 55.476 1.655 463.4 10.3 9.9 5.8
17 4 0 -1 28.124 56.248 1.63409 182.0 4.0 3.9 5.8
18 0 2 1 28.962 57.924 1.59074 276.0 6.1 5.9 5.8
19 4 0 -4 30.877 61.754 1.50095 264.9 5.9 5.6 5.8
20 2 2 -1 31.091 62.183 1.49162 240.8 5.3 5.1 5.8
21 4 0 0 31.941 63.883 1.45596 285.0 6.3 6.0 5.9
22 0 0 4 32.309 64.618 1.44117 388.6 8.6 8.2 5.9
23 2 2 0 32.367 64.735 1.43885 547.9 12.1 11.5 5.9
24 1 1 3 32.52 65.039 1.43285 261.9 5.8 5.5 5.9
25 2 0 -5 34.907 69.814 1.34607 149.5 3.3 3.1 5.9
26 2 2 -3 35.303 70.605 1.33291 45.6 1.0 0.9 5.9
27 2 2 1 35.803 71.606 1.31672 126.4 2.8 2.6 5.9
28 4 0 -5 36.182 72.363 1.30479 139.9 3.1 2.9 5.9
29 5 1 -3 37.398 74.796 1.26826 205.0 4.5 4.2 6.0
30 4 0 1 37.661 75.321 1.26072 48.8 1.1 1.0 6.0
31 5 1 -2 37.704 75.409 1.25948 308.3 6.8 6.4 6.0
32 3 1 2 39.017 78.034 1.22353 296.4 6.6 6.1 6.0
33 5 1 -1 40.101 80.202 1.19584 46.1 1.0 0.9 6.0
34 2 2 -4 40.464 80.929 1.18692 230.8 5.1 4.7 6.1
35 4 2 -1 41.486 82.972 1.1628 106.7 2.4 2.2 6.1
36 0 0 5 41.921 83.842 1.15294 81.5 1.8 1.6 6.1
37 6 0 -4 42.829 85.658 1.13308 91.9 2.0 1.9 6.1
38 4 2 -4 43.853 87.707 1.11181 180.1 4.0 3.6 6.2
39 4 2 0 44.8 89.601 1.09315 206.1 4.6 4.1 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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