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
1
Cu(4)O(3)
Tetragonal * I4(1)/amd Z = 4
R =0.035
11 .5 .1990
Ref.Str.:
M.O. Keeffe, J.-O. Bovin (1978)
* Amer. Mineral., 63, 180-185
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.837 alpha = 90.0
b = 5.837 beta = 90.0
c = 9.932 gamma = 90.0
Unit cell volume (cub. angs.) = 338.39
Molar volume ( cub.cm/mol.) = 50.96
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 0.0 Cu = 1.00
2 0.0 0.0 0.5 0.0 Cu = 1.00
3 0.0 0.25 0.1173 0.8 O = 1.00
4 0.0 0.25 0.375 0.7 O = 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 0.0 0.0 0.5
3 3 0.0 0.25 0.1173
4 4 0.0 0.25 0.375
5 3 0.0 0.75 0.8827
6 4 0.0 0.75 0.625
7 1 0.5 0.0 0.5
8 2 0.5 0.0 0.0
9 3 0.5 0.25 0.3827
10 4 0.5 0.25 0.125
11 3 0.5 0.75 0.6173
12 4 0.5 0.75 0.875
13 1 0.0 0.5 0.0
14 2 0.0 0.5 0.5
15 1 0.5 0.5 0.5
16 2 0.5 0.5 0.0
17 1 0.75 0.25 0.75
18 1 0.75 0.75 0.25
19 2 0.75 0.25 0.25
20 2 0.75 0.75 0.75
21 3 0.5 0.25 0.8673
22 3 0.0 0.75 0.3673
23 3 0.0 0.25 0.6327
24 3 0.5 0.75 0.1327
25 1 0.25 0.25 0.75
26 1 0.25 0.75 0.25
27 2 0.25 0.25 0.25
28 2 0.25 0.75 0.75
X-ray density (g/cm cub.) = 5.93
MU (1/cm) = 274.68 Mass attenuation coefficient (cm**2/g) = 46.324
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 2.808 2
1.8673 3
1.8673 3
2 Cu 2.808 4
1.9159 4
1.9159 4
1.9663 3
1.9663 3
3 O 3.264 3
2.5595 4
2.9195 4
2.9195 4
4 O 3.264 6
2.5595 3
2.9195 3
2.9195 3
2.9195 3
2.9195 3
2.5595 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 8.805 17.609 0.099 82.43 8 18.5 197.8
2 1 1 2 14.044 28.088 0.158 31.13 8 24.8 133.6
3 2 0 0 15.303 30.607 0.171 25.91 4 72.3 473.0
4 1 0 3 15.515 31.029 0.174 25.16 8 21.8 83.9
5 2 1 1 17.764 35.529 0.198 18.75 16 14.2 52.7
6 2 0 2 17.826 35.653 0.199 18.61 8 373.7 18160.3
7 0 0 4 18.073 36.145 0.201 18.06 2 307.9 2989.5
8 2 2 0 21.916 43.833 0.242 11.76 4 300.4 3709.1
9 2 1 3 22.072 44.145 0.244 11.58 16 17.3 48.4
10 3 0 1 23.792 47.584 0.262 9.77 8 11.4 8.9
11 2 0 4 24.036 48.071 0.264 9.55 8 52.1 181.2
12 1 0 5 24.181 48.361 0.266 9.42 8 6.5 2.8
13 3 1 2 26.436 52.873 0.289 7.69 16 15.8 26.7
14 3 0 3 27.336 54.671 0.298 7.12 8 14.2 10.1
15 3 2 1 28.822 57.643 0.313 6.32 16 9.5 7.9
16 2 2 4 29.035 58.07 0.315 6.21 8 372.1 6009.5
17 2 1 5 29.162 58.324 0.316 6.15 16 5.4 2.6
18 1 1 6 30.09 60.18 0.325 5.73 8 12.7 6.5
19 3 1 4 31.331 62.663 0.338 5.24 16 0.0 0.0
20 4 0 0 31.861 63.722 0.343 5.05 4 356.8 2248.0
21 3 2 3 31.982 63.963 0.344 5.01 16 12.1 10.2
22 2 0 6 32.342 64.684 0.347 4.89 8 315.2 3394.8
23 4 1 1 33.34 66.68 0.357 4.58 16 8.1 4.2
24 4 0 2 33.379 66.758 0.357 4.57 8 0.0 0.0
25 3 0 5 33.654 67.307 0.36 4.49 8 4.7 0.7
26 1 0 7 33.966 67.931 0.363 4.41 8 14.6 6.5
27 3 3 2 35.519 71.037 0.377 4.02 8 11.4 3.6
28 4 2 0 36.169 72.338 0.383 3.88 8 34.4 32.1
29 4 1 3 36.282 72.565 0.384 3.86 16 10.5 5.9
30 4 2 2 37.605 75.209 0.396 3.61 16 294.1 4364.1
31 4 0 4 37.754 75.508 0.397 3.59 8 261.2 1708.6
32 3 2 5 37.866 75.731 0.398 3.57 16 4.1 0.8
33 2 1 7 38.163 76.326 0.401 3.52 16 12.7 8.0
34 0 0 8 38.348 76.697 0.403 3.49 2 321.8 630.9
35 3 1 6 38.686 77.371 0.406 3.44 16 9.5 4.3
36 4 3 1 41.634 83.268 0.431 3.07 16 6.3 1.7
37 5 0 1 41.634 83.268 0.431 3.07 8 6.3 0.9
38 4 2 4 41.815 83.631 0.433 3.06 16 28.7 35.3
39 4 1 5 41.924 83.849 0.434 3.05 16 3.7 0.6
40 3 0 7 42.214 84.429 0.436 3.02 8 11.4 2.7
41 2 0 8 42.396 84.791 0.438 3.0 8 27.2 15.6
42 5 1 2 43.673 87.346 0.448 2.91 16 8.9 3.2
43 4 3 3 44.399 88.797 0.454 2.86 16 8.3 2.8
44 5 0 3 44.399 88.797 0.454 2.86 8 8.3 1.4
45 4 0 6 44.723 89.447 0.457 2.84 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 1 0 1 8.805 17.609 5.03229 197.8 1.1 1.1 5.6
2 2 0 0 15.303 30.607 2.9185 473.0 2.6 2.6 5.6
3 2 0 2 17.826 35.653 2.51615 18160.3 100.0 100.0 5.7
4 0 0 4 18.073 36.145 2.483 2989.5 16.5 16.5 5.7
5 2 2 0 21.916 43.833 2.06369 3709.1 20.4 20.3 5.7
6 2 2 4 29.035 58.07 1.58709 6009.5 33.1 32.2 5.8
7 4 0 0 31.861 63.722 1.45925 2248.0 12.4 12.0 5.9
8 2 0 6 32.342 64.684 1.43986 3394.8 18.7 18.0 5.9
9 4 2 2 37.605 75.209 1.26232 4364.1 24.0 22.7 6.0
10 4 0 4 37.754 75.508 1.25807 1708.6 9.4 8.9 6.0
11 0 0 8 38.348 76.697 1.2415 630.9 3.5 3.3 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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