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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PARAMELACONITE
2
Cu''(12)Cu'(4)O(14)
Tetragonal * I4(1)/amd Z = 1
R =0.083
31 .8 .1993
Ref.Str.:
Datta N., Jeffery J.W. (1978)
* Acta Cryst., B 34, 22-26
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.817 alpha = 90.0
b = 5.817 beta = 90.0
c = 9.893 gamma = 90.0
Unit cell volume (cub. angs.) = 334.75
Molar volume ( cub.cm/mol.) = 201.63
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 0.53 Cu = 1.00
2 0.0 0.0 0.5 0.47 Cu = 1.00
3 0.277 0.527 0.875 0.55 O = 0.88, O = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.0 0.0 0.5
3 3 0.277 0.527 0.875
4 3 0.723 0.473 0.125
5 3 0.723 0.527 0.875
6 3 0.277 0.473 0.125
7 1 0.5 0.0 0.5
8 2 0.5 0.0 0.0
9 3 0.777 0.527 0.625
10 3 0.223 0.473 0.375
11 3 0.223 0.527 0.625
12 3 0.777 0.473 0.375
13 1 0.0 0.5 0.0
14 2 0.0 0.5 0.5
15 3 0.277 0.027 0.125
16 3 0.723 0.973 0.875
17 3 0.723 0.027 0.125
18 3 0.277 0.973 0.875
19 1 0.5 0.5 0.5
20 2 0.5 0.5 0.0
21 3 0.777 0.027 0.375
22 3 0.223 0.973 0.625
23 3 0.223 0.027 0.375
24 3 0.777 0.973 0.625
25 1 0.75 0.25 0.75
26 1 0.75 0.75 0.25
27 2 0.75 0.25 0.25
28 2 0.75 0.75 0.75
29 1 0.25 0.25 0.75
30 1 0.25 0.75 0.25
31 2 0.25 0.25 0.25
32 2 0.25 0.75 0.75
X-ray density (g/cm cub.) = 6.15
MU (1/cm) = 279.487 Mass attenuation coefficient (cm**2/g) = 45.426
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 2.808 4
2.0372 3
2.0372 3
2.0372 3
2.0372 3
2 Cu 2.808 4
1.7991 3
1.7991 3
1.7991 3
1.7991 3
3 O ,O 3.264 6
2.5944 3
3.2226 3
2.4931 3
2.4931 3
2.5944 3
3.2226 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 8.836 17.673 0.1 81.82 8 12.2 86.8
2 1 1 2 14.096 28.193 0.158 30.88 8 2.5 1.4
3 2 0 0 15.357 30.715 0.172 25.71 4 79.9 585.9
4 1 0 3 15.575 31.151 0.174 24.95 8 9.9 17.4
5 2 1 1 17.828 35.656 0.199 18.6 16 9.0 21.5
6 2 0 2 17.892 35.784 0.199 18.46 8 366.1 17665.4
7 0 0 4 18.146 36.293 0.202 17.9 2 287.8 2645.6
8 2 2 0 21.996 43.991 0.243 11.67 4 287.0 3430.5
9 2 1 3 22.157 44.313 0.245 11.48 16 7.2 8.5
10 3 0 1 23.88 47.759 0.263 9.69 8 21.3 31.4
11 2 0 4 24.131 48.262 0.265 9.46 8 58.7 233.1
12 1 0 5 24.281 48.562 0.267 9.33 8 7.0 3.3
13 3 1 2 26.536 53.072 0.29 7.62 16 4.7 2.4
14 3 0 3 27.441 54.883 0.299 7.06 8 19.5 19.2
15 3 2 1 28.931 57.861 0.314 6.26 16 16.6 24.6
16 2 2 4 29.151 58.302 0.316 6.16 8 358.6 5652.5
17 2 1 5 29.282 58.565 0.317 6.1 16 5.4 2.5
18 1 1 6 30.219 60.438 0.327 5.68 8 1.4 0.1
19 3 1 4 31.458 62.915 0.339 5.2 16 0.0 0.0
20 4 0 0 31.984 63.967 0.344 5.01 4 335.3 2011.3
21 3 2 3 32.108 64.216 0.345 4.97 16 15.8 17.8
22 2 0 6 32.481 64.961 0.349 4.85 8 296.1 3032.9
23 4 1 1 33.47 66.94 0.358 4.55 16 4.8 1.5
24 4 0 2 33.511 67.021 0.358 4.53 8 0.0 0.0
25 3 0 5 33.794 67.588 0.361 4.45 8 15.9 8.1
26 1 0 7 34.117 68.234 0.364 4.37 8 5.8 1.1
27 3 3 2 35.661 71.322 0.378 3.99 8 10.0 2.8
28 4 2 0 36.313 72.626 0.384 3.85 8 30.3 25.2
29 4 1 3 36.43 72.861 0.385 3.83 16 3.2 0.6
30 4 2 2 37.758 75.516 0.397 3.58 16 271.2 3764.7
31 4 0 4 37.912 75.824 0.399 3.56 8 239.9 1461.8
32 3 2 5 38.028 76.056 0.4 3.54 16 13.4 9.1
33 2 1 7 38.336 76.671 0.403 3.49 16 5.0 1.3
34 0 0 8 38.527 77.055 0.404 3.46 2 306.4 579.7
35 3 1 6 38.856 77.713 0.407 3.41 16 3.2 0.5
36 4 3 1 41.81 83.619 0.433 3.06 16 8.8 3.4
37 5 0 1 41.81 83.619 0.433 3.06 8 19.5 8.3
38 4 2 4 41.997 83.995 0.434 3.04 16 25.8 29.0
39 4 1 5 42.11 84.22 0.435 3.03 16 2.5 0.3
40 3 0 7 42.411 84.821 0.438 3.0 8 11.3 2.7
41 2 0 8 42.598 85.196 0.439 2.99 8 32.7 22.8
42 5 1 2 43.863 87.725 0.45 2.89 16 4.3 0.7
43 4 3 3 44.595 89.19 0.456 2.85 16 9.6 3.8
44 5 0 3 44.595 89.19 0.456 2.85 8 16.8 5.7
45 4 0 6 44.931 89.863 0.458 2.83 8 0.0 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 2 0 0 15.357 30.715 2.9085 585.9 3.3 3.3 5.6
2 2 0 2 17.892 35.784 2.5072 17665.4 100.0 100.0 5.7
3 0 0 4 18.146 36.293 2.47325 2645.6 15.0 15.0 5.7
4 2 2 0 21.996 43.991 2.05662 3430.5 19.4 19.3 5.7
5 2 0 4 24.131 48.262 1.88414 233.1 1.3 1.3 5.7
6 2 2 4 29.151 58.302 1.58133 5652.5 32.0 31.2 5.8
7 4 0 0 31.984 63.967 1.45425 2011.3 11.4 11.0 5.9
8 2 0 6 32.481 64.961 1.43438 3032.9 17.2 16.6 5.9
9 4 2 2 37.758 75.516 1.25796 3764.7 21.3 20.2 6.0
10 4 0 4 37.912 75.824 1.2536 1461.8 8.3 7.8 6.0
11 0 0 8 38.527 77.055 1.23662 579.7 3.3 3.1 6.0
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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