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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UMANGITE
2, td-fluorite
Cu(3)Se(2)
Tetragonal P 4(-)2(1)m Z = 2
P4(-)2(1)m
8 .11 .1907
Ref.Str.:
Milman, V. (2002)
* Acta. Cryst., B58, 437-447
Reserv:
hypothetical structure. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.308 alpha = 90.0
b = 6.308 beta = 90.0
c = 4.305 gamma = 90.0
Unit cell volume (cub. angs.) = 171.3
Molar volume ( cub.cm/mol.) = 51.59
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.2655 0.7655 0.2586 0.0 Se = 1.00
2 0.0 0.0 0.0 0.0 Cu = 1.00
3 0.643 0.857 0.2475 0.0 Cu = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.2655 0.7655 0.2586
2 2 0.0 0.0 0.0
3 3 0.643 0.857 0.2475
4 1 0.7655 0.7345 0.7414
5 1 0.7345 0.2345 0.2586
6 1 0.2345 0.2655 0.7414
7 3 0.857 0.357 0.7525
8 3 0.357 0.143 0.2475
9 3 0.143 0.643 0.7525
10 2 0.5 0.5 0.0
X-ray density (g/cm cub.) = 6.76
MU (1/cm) = 475.202 Mass attenuation coefficient (cm**2/g) = 70.343
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Se 4.632 13
4.305 1
4.305 1
3.7823 1
3.8657 1
3.7823 1
3.8657 1
4.1839 1
4.469 1
4.469 1
3.7823 1
3.8657 1
3.7823 1
3.8657 1
2 Cu 3.492 4
2.4965 1
2.4965 1
2.4965 1
2.4965 1
3 Cu 3.492 4
2.4507 1
2.3906 1
2.4375 1
2.4507 1
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 1 0 9.944 19.889 0.112 64.15 4 10.2 91.6
2 0 0 1 10.307 20.615 0.116 59.56 2 45.7 846.4
3 1 0 1 12.511 25.022 0.141 39.75 8 72.7 5725.4
4 2 0 0 14.136 28.272 0.159 30.7 4 82.8 2868.3
5 1 1 1 14.399 28.798 0.161 29.52 8 69.7 3911.2
6 2 1 0 15.846 31.692 0.177 24.04 8 51.9 1763.9
7 2 0 1 17.623 35.246 0.197 19.08 8 52.1 1409.4
8 2 1 1 19.054 38.107 0.212 16.07 16 22.7 453.2
9 2 2 0 20.205 40.41 0.224 14.11 4 146.8 4146.6
10 0 0 2 20.968 41.937 0.232 12.99 2 143.8 1829.6
11 1 0 2 22.217 44.434 0.245 11.41 8 0.7 0.2
12 3 1 0 22.715 45.43 0.251 10.85 8 96.8 2770.4
13 2 2 1 22.891 45.782 0.252 10.66 8 89.4 2325.8
14 1 1 2 23.412 46.824 0.258 10.13 8 79.8 1759.7
15 3 0 1 24.06 48.12 0.265 9.52 8 105.9 2910.9
16 3 1 1 25.188 50.376 0.276 8.58 16 125.3 7351.3
17 2 0 2 25.674 51.348 0.281 8.22 8 152.0 5173.3
18 3 2 0 26.122 52.243 0.286 7.9 8 52.8 600.2
19 2 1 2 26.752 53.504 0.292 7.48 16 47.0 902.1
20 3 2 1 28.376 56.751 0.308 6.54 16 41.8 623.2
21 4 0 0 29.239 58.477 0.317 6.12 4 48.3 194.7
22 2 2 2 29.824 59.649 0.323 5.85 8 46.7 347.1
23 4 1 0 30.23 60.461 0.327 5.68 8 5.0 3.8
24 3 0 2 30.805 61.609 0.332 5.44 8 0.4 0.0
25 3 3 0 31.203 62.407 0.336 5.29 4 32.2 74.6
26 4 0 1 31.345 62.69 0.338 5.24 8 34.5 170.2
27 3 1 2 31.767 63.535 0.342 5.09 16 10.7 31.7
28 4 1 1 32.298 64.597 0.347 4.91 16 36.7 359.7
29 0 0 3 32.465 64.929 0.348 4.85 2 49.2 79.9
30 4 2 0 33.1 66.2 0.354 4.65 8 20.7 54.2
31 3 3 1 33.237 66.474 0.356 4.61 8 72.4 659.8
32 1 0 3 33.401 66.802 0.357 4.57 8 56.3 394.4
33 1 1 3 34.324 68.649 0.366 4.31 8 51.6 312.9
34 3 2 2 34.567 69.134 0.368 4.25 16 47.2 516.9
35 4 2 1 35.076 70.152 0.373 4.13 16 49.8 558.4
36 2 0 3 36.138 72.275 0.383 3.89 8 25.6 69.7
37 2 1 3 37.03 74.061 0.391 3.71 16 18.5 69.2
38 4 0 2 37.265 74.531 0.393 3.67 8 31.0 96.0
39 4 3 0 37.63 75.26 0.396 3.61 8 42.3 176.3
40 4 1 2 38.148 76.296 0.401 3.52 16 4.7 4.3
41 5 1 0 38.51 77.02 0.404 3.46 8 42.7 171.9
42 3 3 2 39.024 78.049 0.409 3.39 8 101.4 949.8
43 4 3 1 39.512 79.023 0.413 3.32 16 37.8 259.1
44 5 0 1 39.512 79.023 0.413 3.32 8 20.1 36.5
45 2 2 3 39.665 79.33 0.414 3.3 8 80.5 582.9
46 5 1 1 40.38 80.759 0.421 3.21 16 125.7 2765.8
47 3 0 3 40.532 81.064 0.422 3.19 8 85.2 631.4
48 4 2 2 40.761 81.522 0.424 3.16 16 89.0 1366.1
49 5 2 0 41.116 82.233 0.427 3.13 8 79.6 539.5
50 3 1 3 41.395 82.79 0.429 3.1 16 99.6 1675.8
51 5 2 1 42.961 85.922 0.442 2.96 16 30.2 147.5
52 4 4 0 43.691 87.382 0.448 2.9 4 151.0 902.6
53 3 2 3 43.967 87.935 0.451 2.89 16 33.9 180.5
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 1 0 9.944 19.889 4.46043 91.6 1.2 1.3 5.6
2 0 0 1 10.307 20.615 4.305 846.4 11.5 11.8 5.6
3 1 0 1 12.511 25.022 3.55584 5725.4 77.9 79.8 5.6
4 2 0 0 14.136 28.272 3.154 2868.3 39.0 39.9 5.6
5 1 1 1 14.399 28.798 3.09759 3911.2 53.2 54.4 5.6
6 2 1 0 15.846 31.692 2.82102 1763.9 24.0 24.5 5.6
7 2 0 1 17.623 35.246 2.54425 1409.4 19.2 19.5 5.7
8 2 1 1 19.054 38.107 2.35955 453.2 6.2 6.2 5.7
9 2 2 0 20.205 40.41 2.23021 4146.6 56.4 57.0 5.7
10 0 0 2 20.968 41.937 2.1525 1829.6 24.9 25.1 5.7
11 3 1 0 22.715 45.43 1.99476 2770.4 37.7 37.9 5.7
12 2 2 1 22.891 45.782 1.98026 2325.8 31.6 31.8 5.7
13 1 1 2 23.412 46.824 1.93858 1759.7 23.9 24.0 5.7
14 3 0 1 24.06 48.12 1.88935 2910.9 39.6 39.7 5.7
15 3 1 1 25.188 50.376 1.80991 7351.3 100.0 100.0 5.8
16 2 0 2 25.674 51.348 1.77792 5173.3 70.4 70.3 5.8
17 3 2 0 26.122 52.243 1.74952 600.2 8.2 8.1 5.8
18 2 1 2 26.752 53.504 1.71125 902.1 12.3 12.2 5.8
19 3 2 1 28.376 56.751 1.62079 623.2 8.5 8.4 5.8
20 4 0 0 29.239 58.477 1.577 194.7 2.6 2.6 5.8
21 2 2 2 29.824 59.649 1.54879 347.1 4.7 4.7 5.8
22 3 3 0 31.203 62.407 1.48681 74.6 1.0 1.0 5.8
23 4 0 1 31.345 62.69 1.48077 170.2 2.3 2.3 5.8
24 4 1 1 32.298 64.597 1.44159 359.7 4.9 4.8 5.9
25 0 0 3 32.465 64.929 1.435 79.9 1.1 1.1 5.9
26 3 3 1 33.237 66.474 1.40536 659.8 9.0 8.8 5.9
27 1 0 3 33.401 66.802 1.39925 394.4 5.4 5.2 5.9
28 1 1 3 34.324 68.649 1.36605 312.9 4.3 4.1 5.9
29 3 2 2 34.567 69.134 1.35764 516.9 7.0 6.8 5.9
30 4 2 1 35.076 70.152 1.3404 558.4 7.6 7.4 5.9
31 4 0 2 37.265 74.531 1.27212 96.0 1.3 1.3 6.0
32 4 3 0 37.63 75.26 1.2616 176.3 2.4 2.3 6.0
33 5 1 0 38.51 77.02 1.2371 171.9 2.3 2.2 6.0
34 3 3 2 39.024 78.049 1.22334 949.8 12.9 12.3 6.0
35 4 3 1 39.512 79.023 1.21068 295.6 4.0 3.8 6.0
36 2 2 3 39.665 79.33 1.20677 582.9 7.9 7.6 6.0
37 5 1 1 40.38 80.759 1.18898 2765.8 37.6 35.7 6.1
38 3 0 3 40.532 81.064 1.18528 631.4 8.6 8.2 6.1
39 4 2 2 40.761 81.522 1.17977 1366.1 18.6 17.6 6.1
40 5 2 0 41.116 82.233 1.17137 539.5 7.3 6.9 6.1
41 3 1 3 41.395 82.79 1.16489 1675.8 22.8 21.6 6.1
42 5 2 1 42.961 85.922 1.13027 147.5 2.0 1.9 6.1
43 4 4 0 43.691 87.382 1.11511 902.6 12.3 11.5 6.2
44 3 2 3 43.967 87.935 1.10952 180.5 2.5 2.3 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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