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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DIGENITE
2, s-chalcocite
Cu(9)S(5)
Rhombohedral * R3(-)m Z = 2
*R3(-)m
26 .3 .20
Ref.Str.:
Donnay G., Donnay J.D.H., Kullerud G. (1958)
Amer. Mineral., 228-242
L: $Cu17 S9$
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 16.16 alpha = 13.93
b = 16.16 beta = 13.93
c = 16.16 gamma = 13.93
Unit cell volume (cub. angs.) = 212.85
Molar volume ( cub.cm/mol.) = 64.1
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5 0.5 0.5 0.0 Cu = 1.00
2 0.06 0.06 0.06 0.0 Cu = 1.00
3 0.94 0.94 0.94 0.0 Cu = 1.00
4 0.133 0.133 0.133 0.0 Cu = 1.00
5 0.867 0.867 0.867 0.0 Cu = 1.00
6 0.25 0.25 0.25 0.0 Cu = 1.00
7 0.75 0.75 0.75 0.0 Cu = 1.00
8 0.35 0.35 0.35 0.0 Cu = 1.00
9 0.65 0.65 0.65 0.0 Cu = 1.00
10 0.0 0.0 0.0 0.0 S = 1.00
11 0.2 0.2 0.2 0.0 S = 1.00
12 0.8 0.8 0.8 0.0 S = 1.00
13 0.4 0.4 0.4 0.0 S = 1.00
14 0.6 0.6 0.6 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.5 0.5
2 2 0.06 0.06 0.06
3 3 0.94 0.94 0.94
4 4 0.133 0.133 0.133
5 5 0.867 0.867 0.867
6 6 0.25 0.25 0.25
7 7 0.75 0.75 0.75
8 8 0.35 0.35 0.35
9 9 0.65 0.65 0.65
10 10 0.0 0.0 0.0
11 11 0.2 0.2 0.2
12 12 0.8 0.8 0.8
13 13 0.4 0.4 0.4
14 14 0.6 0.6 0.6
15 2 0.94 0.94 0.94
16 3 0.06 0.06 0.06
17 4 0.867 0.867 0.867
18 5 0.133 0.133 0.133
19 6 0.75 0.75 0.75
20 7 0.25 0.25 0.25
21 8 0.65 0.65 0.65
22 9 0.35 0.35 0.35
23 11 0.8 0.8 0.8
24 12 0.2 0.2 0.2
25 13 0.6 0.6 0.6
26 14 0.4 0.4 0.4
X-ray density (g/cm cub.) = 10.68
MU (1/cm) = 646.197 Mass attenuation coefficient (cm**2/g) = 60.531
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 3.36 12
2.7713 11
2.7713 11
2.7713 11
2.7713 12
2.7713 12
2.7713 12
2.7713 11
2.7713 11
2.7713 11
2.7713 12
2.7713 12
2.7713 12
2 Cu 3.36 7
2.8801 10
2.2853 13
2.2853 13
2.2853 13
2.2853 14
2.2853 14
2.2853 14
3 Cu 3.36 7
2.8801 10
2.2853 14
2.2853 14
2.2853 14
2.2853 13
2.2853 13
2.2853 13
4 Cu 3.36 8
3.2162 11
2.2628 12
2.2628 12
2.2628 12
2.2628 11
2.2628 11
2.2628 11
3.2162 12
5 Cu 3.36 8
2.2628 11
2.2628 11
2.2628 11
3.2162 12
3.2162 11
2.2628 12
2.2628 12
2.2628 12
6 Cu 3.36 8
2.4001 11
2.4 14
2.4 14
2.4 14
2.4001 12
2.4 13
2.4 13
2.4 13
7 Cu 3.36 8
2.4001 12
2.4 13
2.4 13
2.4 13
2.4001 11
2.4 14
2.4 14
2.4 14
8 Cu 3.36 5
2.4 10
2.4 10
2.4 10
2.4001 13
2.4001 14
9 Cu 3.36 5
2.4 10
2.4 10
2.4 10
2.4001 14
2.4001 13
10 S 4.368 18
3.9192 10
3.9192 10
3.9192 10
3.9192 10
3.9192 10
3.9192 10
3.9193 13
3.9193 13
3.9193 13
3.9193 14
3.9193 14
3.9193 14
3.9193 13
3.9193 13
3.9193 13
3.9193 14
3.9193 14
3.9193 14
11 S 4.368 24
3.9192 11
3.9192 11
3.9192 11
3.9192 11
3.9192 11
3.9192 11
3.9193 12
3.9193 12
3.9193 12
3.9193 14
3.9193 14
3.9193 14
3.9193 11
3.9193 11
3.9193 11
3.9192 12
3.9192 12
3.9192 12
3.9192 12
3.9192 12
3.9192 12
3.9193 13
3.9193 13
3.9193 13
12 S 4.368 24
3.9193 11
3.9193 11
3.9193 11
3.9192 12
3.9192 12
3.9192 12
3.9192 12
3.9192 12
3.9192 12
3.9193 13
3.9193 13
3.9193 13
3.9192 11
3.9192 11
3.9192 11
3.9192 11
3.9192 11
3.9192 11
3.9193 12
3.9193 12
3.9193 12
3.9193 14
3.9193 14
3.9193 14
13 S 4.368 21
3.9193 10
3.9193 10
3.9193 10
3.9193 12
3.9193 12
3.9193 12
3.9192 13
3.9192 13
3.9192 13
3.9192 13
3.9192 13
3.9192 13
3.9193 11
3.9193 11
3.9193 11
3.9192 14
3.9192 14
3.9192 14
3.9192 14
3.9192 14
3.9192 14
14 S 4.368 21
3.9193 10
3.9193 10
3.9193 10
3.9193 11
3.9193 11
3.9193 11
3.9192 14
3.9192 14
3.9192 14
3.9192 14
3.9192 14
3.9192 14
3.9193 12
3.9193 12
3.9193 12
3.9192 13
3.9192 13
3.9192 13
3.9192 13
3.9192 13
3.9192 13
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 1 2.759 5.519 0.031 859.96 2 18.4 1280.4
2 2 2 2 5.525 11.05 0.062 212.76 2 45.2 1923.1
3 3 3 3 8.304 16.608 0.094 92.94 2 46.0 869.3
4 4 4 4 11.103 22.205 0.125 51.04 2 41.2 382.8
5 1 0 0 13.15 26.301 0.148 35.79 6 61.8 1812.9
6 1 1 0 13.25 26.5 0.149 35.22 6 55.2 1419.0
7 2 1 1 13.641 27.283 0.153 33.11 6 59.3 1542.5
8 1 2 2 13.928 27.857 0.156 31.68 6 10.6 46.9
9 5 5 5 13.928 27.857 0.156 31.68 2 266.2 9914.6
10 3 2 2 14.668 29.336 0.164 28.37 6 125.5 5916.0
11 2 3 3 15.114 30.227 0.169 26.61 6 130.6 6015.6
12 4 3 3 16.138 32.275 0.18 23.11 6 181.2 10052.6
13 3 4 4 16.709 33.418 0.187 21.43 6 122.5 4262.3
14 6 6 6 16.789 33.578 0.187 21.21 2 103.3 999.7
15 5 4 4 17.954 35.908 0.2 18.32 6 118.3 3396.2
16 4 5 5 18.623 37.245 0.207 16.91 6 103.8 2412.3
17 7 7 7 19.694 39.387 0.219 14.94 2 69.0 314.1
18 6 5 5 20.04 40.08 0.222 14.37 6 181.0 6237.9
19 5 6 6 20.785 41.569 0.23 13.25 6 136.3 3259.8
20 7 6 6 22.339 44.678 0.247 11.27 6 115.9 2003.1
21 8 8 8 22.652 45.304 0.25 10.92 2 22.0 23.4
22 1 -1 0 23.146 46.292 0.255 10.4 6 466.2 29936.4
23 6 7 7 23.146 46.292 0.255 10.4 6 269.9 10032.7
24 2 1 0 23.329 46.658 0.257 10.22 12 18.2 89.2
25 3 2 1 23.872 47.744 0.263 9.7 12 34.6 307.9
26 4 3 2 24.757 49.514 0.272 8.93 12 36.2 309.1
27 8 7 7 24.815 49.63 0.272 8.88 6 60.9 436.8
28 7 8 8 25.676 51.351 0.281 8.22 6 67.7 499.0
29 9 9 9 25.676 51.351 0.281 8.22 2 246.9 2211.2
30 5 4 3 25.958 51.916 0.284 8.01 12 37.1 292.6
31 1 -1 1 27.011 54.023 0.295 7.32 6 54.8 291.0
32 2 0 0 27.066 54.132 0.295 7.29 6 45.7 201.5
33 2 2 0 27.284 54.568 0.298 7.15 6 49.4 231.2
34 3 1 1 27.446 54.893 0.299 7.06 6 4.9 2.3
35 6 5 4 27.447 54.893 0.299 7.06 12 215.2 8658.5
36 9 8 8 27.447 54.893 0.299 7.06 6 58.2 316.8
37 1 3 3 27.877 55.754 0.304 6.81 6 106.9 1030.4
38 4 2 2 28.144 56.288 0.306 6.67 6 114.3 1153.1
39 8 9 9 28.356 56.713 0.308 6.55 6 161.4 2262.3
40 2 4 4 28.778 57.556 0.312 6.34 6 167.9 2365.7
41 10 10 10 28.778 57.556 0.312 6.34 2 46.3 60.0
42 5 3 3 29.144 58.287 0.316 6.16 6 105.3 904.2
43 7 6 5 29.196 58.391 0.317 6.14 12 88.6 1276.5
44 3 5 5 29.969 59.938 0.324 5.79 6 102.1 798.3
45 10 9 9 30.224 60.448 0.327 5.68 6 69.6 364.0
46 6 4 4 30.427 60.854 0.329 5.59 6 91.3 617.6
47 8 7 6 31.182 62.364 0.336 5.3 12 59.6 498.0
48 9 10 10 31.182 62.364 0.336 5.3 6 62.9 277.7
49 4 6 6 31.431 62.862 0.338 5.21 6 158.8 1739.1
50 7 5 5 31.976 63.951 0.344 5.01 6 119.8 952.7
51 11 11 11 31.976 63.951 0.344 5.01 2 86.0 163.8
52 5 7 7 33.147 66.293 0.355 4.64 6 101.1 628.8
53 11 10 10 33.147 66.293 0.355 4.64 6 123.2 932.8
54 9 8 7 33.388 66.776 0.357 4.57 12 18.9 43.4
55 8 6 6 33.772 67.544 0.361 4.46 6 233.9 3232.3
56 10 11 11 34.154 68.308 0.364 4.36 6 175.9 1786.5
57 6 8 8 35.101 70.202 0.373 4.12 6 53.4 155.5
58 12 12 12 35.289 70.578 0.375 4.08 2 83.5 125.6
59 10 9 8 35.803 71.607 0.38 3.96 12 217.1 4943.9
60 9 7 7 35.804 71.607 0.38 3.96 6 59.7 186.9
61 12 11 11 36.222 72.445 0.384 3.87 6 5.6 1.6
62 2 -1 0 36.916 73.832 0.39 3.74 12 48.3 230.7
63 2 -1 1 36.962 73.924 0.39 3.73 12 40.2 159.7
64 3 1 0 37.146 74.292 0.392 3.69 12 43.5 185.1
65 3 2 0 37.284 74.568 0.393 3.67 12 4.4 1.9
66 7 9 9 37.284 74.568 0.393 3.67 6 51.4 128.1
67 11 12 12 37.284 74.568 0.393 3.67 6 74.2 267.7
68 4 2 1 37.651 75.302 0.397 3.6 12 94.2 846.9
69 4 3 1 37.879 75.759 0.399 3.56 12 100.7 957.7
70 10 8 8 38.062 76.124 0.4 3.53 6 142.4 949.0
71 5 3 2 38.426 76.852 0.403 3.48 12 147.6 2004.4
72 11 10 9 38.426 76.852 0.403 3.48 12 41.4 157.7
73 5 4 2 38.744 77.488 0.406 3.43 12 93.0 784.6
74 13 13 13 38.744 77.488 0.406 3.43 2 79.7 96.1
75 6 4 3 39.467 78.935 0.413 3.32 12 90.2 717.1
76 13 12 12 39.467 78.935 0.413 3.32 6 118.7 620.4
77 8 10 10 39.693 79.385 0.415 3.29 6 61.3 164.2
78 6 5 3 39.873 79.745 0.416 3.27 12 80.5 562.1
79 11 9 9 40.546 81.092 0.422 3.19 6 55.5 130.0
80 12 13 13 40.591 81.182 0.422 3.18 6 29.5 36.6
81 7 5 4 40.77 81.54 0.424 3.16 12 140.3 1649.3
82 7 6 4 41.262 82.523 0.428 3.11 12 105.8 922.5
83 12 11 10 41.262 82.523 0.428 3.11 12 76.3 479.5
84 8 6 5 42.331 84.661 0.437 3.01 12 89.8 642.7
85 9 11 11 42.331 84.661 0.437 3.01 6 108.9 472.8
86 14 14 14 42.375 84.75 0.437 3.0 2 208.7 577.7
87 -2 1 1 42.908 85.816 0.442 2.96 6 361.9 5137.4
88 8 7 5 42.908 85.816 0.442 2.96 12 209.3 3435.2
89 14 13 13 42.908 85.816 0.442 2.96 6 140.2 770.6
90 -1 2 2 43.041 86.082 0.443 2.95 6 14.2 7.8
91 3 0 0 43.041 86.082 0.443 2.95 6 14.2 7.8
92 12 10 10 43.263 86.526 0.445 2.93 6 155.8 943.2
93 3 3 0 43.44 86.881 0.446 2.92 6 27.0 28.1
94 4 1 1 43.44 86.881 0.446 2.92 6 27.0 28.1
95 1 4 4 44.105 88.21 0.452 2.88 6 28.3 30.5
96 5 2 2 44.105 88.21 0.452 2.88 6 28.3 30.5
97 13 14 14 44.105 88.21 0.452 2.88 6 194.3 1438.3
98 9 7 6 44.149 88.298 0.452 2.88 12 47.6 172.7
99 13 12 11 44.326 88.653 0.454 2.86 12 73.9 414.5
100 9 8 6 44.813 89.626 0.457 2.84 12 52.8 209.2
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 1 2.759 5.519 16.00031 1280.4 3.2 3.3 5.5
2 2 2 2 5.525 11.05 8.00015 1923.1 4.8 5.0 5.6
3 3 3 3 8.304 16.608 5.33344 869.3 2.2 2.2 5.6
4 1 0 0 13.15 26.301 3.38573 1812.9 4.5 4.6 5.6
5 1 1 0 13.25 26.5 3.36074 1419.0 3.6 3.6 5.6
6 2 1 1 13.641 27.283 3.26605 1542.5 3.9 3.9 5.6
7 5 5 5 13.928 27.857 3.20006 9961.6 24.9 25.4 5.6
8 3 2 2 14.668 29.336 3.04194 5916.0 14.8 15.0 5.6
9 2 3 3 15.114 30.227 2.95426 6015.6 15.1 15.3 5.6
10 4 3 3 16.138 32.275 2.77134 10052.6 25.2 25.5 5.6
11 3 4 4 16.709 33.418 2.67915 4262.3 10.7 10.8 5.7
12 6 6 6 16.789 33.578 2.66672 999.7 2.5 2.5 5.7
13 5 4 4 17.954 35.908 2.49883 3396.2 8.5 8.6 5.7
14 4 5 5 18.623 37.245 2.41214 2412.3 6.0 6.1 5.7
15 6 5 5 20.04 40.08 2.24785 6237.9 15.6 15.7 5.7
16 5 6 6 20.785 41.569 2.17068 3259.8 8.2 8.2 5.7
17 7 6 6 22.339 44.678 2.0266 2003.1 5.0 5.0 5.7
18 1 -1 0 23.146 46.292 1.95963 39969.2 100.0 100.0 5.7
19 8 7 7 24.815 49.63 1.83536 436.8 1.1 1.1 5.7
20 9 9 9 25.676 51.351 1.77781 2710.2 6.8 6.7 5.8
21 9 8 8 27.447 54.893 1.67118 8977.6 22.5 22.2 5.8
22 1 3 3 27.877 55.754 1.64739 1030.4 2.6 2.5 5.8
23 4 2 2 28.144 56.288 1.63303 1153.1 2.9 2.8 5.8
24 8 9 9 28.356 56.713 1.6218 2262.3 5.7 5.6 5.8
25 2 4 4 28.778 57.556 1.60003 2425.7 6.1 6.0 5.8
26 5 3 3 29.144 58.287 1.58169 904.2 2.3 2.2 5.8
27 7 6 5 29.196 58.391 1.57912 1276.5 3.2 3.1 5.8
28 3 5 5 29.969 59.938 1.54201 798.3 2.0 2.0 5.8
29 6 4 4 30.427 60.854 1.52097 617.6 1.5 1.5 5.8
30 8 7 6 31.182 62.364 1.48773 775.8 1.9 1.9 5.8
31 4 6 6 31.431 62.862 1.47713 1739.1 4.4 4.3 5.9
32 7 5 5 31.976 63.951 1.45457 1116.5 2.8 2.7 5.9
33 11 10 10 33.147 66.293 1.40875 1561.5 3.9 3.8 5.9
34 8 6 6 33.772 67.544 1.38567 3232.3 8.1 7.9 5.9
35 10 11 11 34.154 68.308 1.37202 1786.5 4.5 4.3 5.9
36 10 9 8 35.803 71.607 1.3167 5130.8 12.8 12.4 5.9
37 4 2 1 37.651 75.302 1.261 846.9 2.1 2.0 6.0
38 4 3 1 37.879 75.759 1.25453 957.7 2.4 2.3 6.0
39 10 8 8 38.062 76.124 1.24941 949.0 2.4 2.3 6.0
40 5 3 2 38.426 76.852 1.23938 2162.1 5.4 5.2 6.0
41 5 4 2 38.744 77.488 1.23079 880.8 2.2 2.1 6.0
42 6 4 3 39.467 78.935 1.21182 1337.5 3.3 3.2 6.0
43 6 5 3 39.873 79.745 1.20153 562.1 1.4 1.3 6.0
44 7 5 4 40.77 81.54 1.17956 1649.3 4.1 3.9 6.1
45 7 6 4 41.262 82.523 1.16798 1402.0 3.5 3.3 6.1
46 8 6 5 42.331 84.661 1.14385 1115.6 2.8 2.6 6.1
47 14 14 14 42.375 84.75 1.14288 577.7 1.4 1.4 6.1
48 -2 1 1 42.908 85.816 1.13139 9343.1 23.4 21.8 6.1
49 12 10 10 43.263 86.526 1.12393 943.2 2.4 2.2 6.1
50 13 14 14 44.105 88.21 1.10676 1499.2 3.8 3.5 6.2
51 13 12 11 44.326 88.653 1.10238 414.5 1.0 1.0 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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