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
1
CuCl(2)
Monoclinic C 2/m Z = 2
R =0.035
27 .9 .1994
Ref.Str.:
Burns P.C., Hawthorne F.C. (1993)
* Amer. Mneral., 78, 187-189
Reserv:
Rietveld method. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.9038 alpha = 90.0
b = 3.2995 beta = 122.2
c = 6.824 gamma = 90.0
Unit cell volume (cub. angs.) = 131.54
Molar volume ( cub.cm/mol.) = 39.62
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.) = 3.39
MU (1/cm) = 274.544 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
2.9635 2
2.9635 2
2.2623 2
2.2623 2
2.2623 2
2.2623 2
2 Cl 4.344 12
3.2995 2
3.2995 2
3.7289 2
3.096 2
3.8259 2
3.8259 2
3.8259 2
3.8259 2
3.8077 2
3.8077 2
3.6281 2
3.6281 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 7.666 15.331 0.087 109.45 2 59.8 4530.9
2 2 0 -1 12.901 25.801 0.145 37.26 2 59.1 1505.8
3 2 0 -2 14.856 29.713 0.166 27.61 2 2.1 1.4
4 2 0 0 15.29 30.579 0.171 25.96 2 98.7 2925.3
5 1 1 -1 15.446 30.893 0.173 25.4 4 39.0 894.8
6 0 0 2 15.473 30.946 0.173 25.3 2 2.4 1.7
7 1 1 0 15.552 31.104 0.174 25.03 4 4.0 9.2
8 1 1 -2 18.961 37.921 0.211 16.25 4 89.3 2997.2
9 1 1 1 19.225 38.449 0.214 15.76 4 40.5 596.2
10 2 0 -3 20.022 40.043 0.222 14.4 2 25.2 105.3
11 2 0 1 20.689 41.377 0.229 13.39 2 47.2 344.0
12 0 0 3 23.589 47.178 0.26 9.96 2 27.1 84.8
13 3 1 -2 24.325 48.651 0.267 9.29 4 79.1 1343.9
14 3 1 -1 24.542 49.084 0.27 9.11 4 33.3 232.8
15 1 1 -3 24.789 49.578 0.272 8.9 4 57.5 681.4
16 1 1 2 25.144 50.289 0.276 8.62 4 79.1 1247.5
17 4 0 -2 26.521 53.041 0.29 7.63 2 6.0 3.1
18 3 1 -3 26.738 53.475 0.292 7.49 4 57.6 574.6
19 2 0 -4 26.871 53.742 0.293 7.41 2 71.4 436.6
20 3 1 0 27.342 54.684 0.298 7.12 4 3.7 2.3
21 4 0 -3 27.512 55.023 0.3 7.02 2 22.3 40.3
22 2 0 2 27.672 55.344 0.301 6.93 2 4.4 1.5
23 0 2 0 27.834 55.667 0.303 6.84 2 76.0 456.1
24 4 0 -1 28.039 56.078 0.305 6.72 2 48.6 183.6
25 0 2 1 29.051 58.102 0.315 6.21 4 43.6 273.0
26 4 0 -4 30.85 61.7 0.333 5.43 2 65.1 265.4
27 2 2 -1 31.167 62.335 0.336 5.3 4 44.1 238.6
28 3 1 -4 31.354 62.708 0.338 5.23 4 10.3 12.9
29 4 0 0 31.83 63.659 0.342 5.06 2 70.1 288.1
30 1 1 -4 32.05 64.101 0.344 4.99 4 9.2 9.8
31 2 2 -2 32.186 64.373 0.346 4.94 4 6.1 4.3
32 0 0 4 32.247 64.493 0.346 4.92 2 65.6 244.6
33 3 1 1 32.265 64.53 0.347 4.92 4 35.9 146.2
34 2 2 0 32.427 64.854 0.348 4.86 4 69.6 543.9
35 1 1 3 32.472 64.944 0.349 4.85 4 48.4 262.8
36 0 2 2 32.531 65.061 0.349 4.83 4 5.6 3.5
37 2 0 -5 34.875 69.75 0.371 4.17 2 55.7 149.8
38 2 2 -3 35.379 70.758 0.376 4.06 4 22.0 45.3
39 2 0 3 35.797 71.594 0.38 3.96 2 25.2 29.2
40 2 2 1 35.839 71.677 0.38 3.95 4 37.1 125.9
41 4 0 -5 36.159 72.317 0.383 3.89 2 55.8 140.0
42 5 1 -3 37.353 74.705 0.394 3.66 4 49.3 205.5
43 4 0 1 37.519 75.038 0.395 3.63 2 34.3 49.3
44 5 1 -2 37.634 75.268 0.396 3.61 4 61.0 309.8
45 3 1 -5 37.741 75.481 0.397 3.59 4 14.2 16.6
46 0 2 3 37.947 75.894 0.399 3.55 4 22.7 42.4
47 3 1 2 38.914 77.829 0.408 3.4 4 61.6 298.4
48 5 1 -4 39.17 78.34 0.41 3.37 4 10.6 8.8
49 5 1 -1 40.001 80.001 0.417 3.25 4 24.8 46.4
50 4 2 -2 40.245 80.489 0.419 3.22 4 6.4 3.1
51 2 2 -4 40.529 81.059 0.422 3.19 4 55.8 229.5
52 1 1 -5 40.571 81.141 0.422 3.19 4 14.8 16.2
53 4 2 -3 41.056 82.112 0.426 3.13 4 18.6 25.0
54 1 1 4 41.065 82.131 0.426 3.13 4 7.6 4.2
55 2 2 2 41.189 82.378 0.427 3.12 4 4.9 1.7
56 4 2 -1 41.495 82.989 0.43 3.09 4 38.6 106.6
57 0 0 5 41.832 83.665 0.433 3.05 2 48.1 81.8
58 6 0 -3 42.05 84.1 0.435 3.03 2 16.8 10.0
59 6 0 -4 42.746 85.492 0.441 2.97 2 51.8 92.3
60 5 1 -5 43.014 86.029 0.443 2.95 4 11.8 9.5
61 4 0 -6 43.216 86.432 0.444 2.94 2 14.2 6.9
62 6 0 -2 43.4 86.801 0.446 2.92 2 6.7 1.5
63 4 2 -4 43.909 87.818 0.45 2.89 4 51.8 179.4
64 2 0 -6 44.151 88.302 0.452 2.88 2 12.8 5.4
65 5 1 0 44.376 88.751 0.454 2.86 4 4.4 1.3
66 4 2 0 44.779 89.559 0.457 2.84 4 56.0 206.1
67 4 0 2 44.957 89.915 0.459 2.83 2 4.3 0.6
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 0 1 7.666 15.331 5.77461 4530.9 100.0 100.0 5.6
2 2 0 -1 12.901 25.801 3.45015 1505.8 33.2 33.0 5.6
3 2 0 0 15.29 30.579 2.92107 2925.3 64.6 63.9 5.6
4 1 1 -1 15.446 30.893 2.89212 896.4 19.8 19.6 5.6
5 1 1 -2 18.961 37.921 2.37068 2997.2 66.2 65.0 5.7
6 1 1 1 19.225 38.449 2.33934 596.2 13.2 12.9 5.7
7 2 0 -3 20.022 40.043 2.24981 105.3 2.3 2.3 5.7
8 2 0 1 20.689 41.377 2.1803 344.0 7.6 7.4 5.7
9 0 0 3 23.589 47.178 1.92487 84.8 1.9 1.8 5.7
10 3 1 -2 24.325 48.651 1.86998 1343.9 29.7 28.8 5.7
11 3 1 -1 24.542 49.084 1.85449 232.8 5.1 5.0 5.7
12 1 1 -3 24.789 49.578 1.83715 681.4 15.0 14.6 5.7
13 1 1 2 25.144 50.289 1.81284 1247.5 27.5 26.7 5.8
14 3 1 -3 26.738 53.475 1.71209 574.6 12.7 12.2 5.8
15 2 0 -4 26.871 53.742 1.70423 436.6 9.6 9.3 5.8
16 0 2 0 27.834 55.667 1.64975 456.1 10.1 9.7 5.8
17 4 0 -1 28.039 56.078 1.63863 183.6 4.1 3.9 5.8
18 0 2 1 29.051 58.102 1.58628 273.0 6.0 5.8 5.8
19 4 0 -4 30.85 61.7 1.50212 265.4 5.9 5.6 5.8
20 2 2 -1 31.167 62.335 1.48835 238.6 5.3 5.0 5.8
21 4 0 0 31.83 63.659 1.46054 288.1 6.4 6.0 5.9
22 0 0 4 32.247 64.493 1.44365 390.8 8.6 8.2 5.9
23 2 2 0 32.427 64.854 1.43648 543.9 12.0 11.4 5.9
24 1 1 3 32.472 64.944 1.43471 262.8 5.8 5.5 5.9
25 2 0 -5 34.875 69.75 1.34714 149.8 3.3 3.1 5.9
26 2 2 1 35.839 71.677 1.31558 125.9 2.8 2.6 5.9
27 4 0 -5 36.159 72.317 1.30551 140.0 3.1 2.9 5.9
28 5 1 -3 37.353 74.705 1.26958 205.5 4.5 4.2 6.0
29 4 0 1 37.519 75.038 1.26478 49.3 1.1 1.0 6.0
30 5 1 -2 37.634 75.268 1.26148 309.8 6.8 6.4 6.0
31 3 1 2 38.914 77.829 1.22625 298.4 6.6 6.1 6.0
32 5 1 -1 40.001 80.001 1.19833 46.4 1.0 0.9 6.0
33 2 2 -4 40.529 81.059 1.18534 229.5 5.1 4.7 6.1
34 4 2 -1 41.495 82.989 1.1626 106.6 2.4 2.2 6.1
35 0 0 5 41.832 83.665 1.15492 81.8 1.8 1.7 6.1
36 6 0 -4 42.746 85.492 1.13485 92.3 2.0 1.9 6.1
37 4 2 -4 43.909 87.818 1.11069 179.4 4.0 3.6 6.2
38 4 2 0 44.779 89.559 1.09356 206.1 4.5 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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