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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GOLDFIELDITE
1, As, t-tennantite-tetrahedrite, f-fahlores, s-goldfieldite
Cu(22.2)[Te(5.9)As(2.1)]S(25.7)
Cubic I 4(-)3m Z = 1
R =0.051 NR =611
19 .1 .1993
Ref.Str.:
Dmitrieva M.T., Efremov V.A., Kovalenker V.A.(1987)
* Dokl. Akad. Nauk SSSR, 297, 3, 687-690
Reserv:
D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.247 alpha = 90.0
b = 10.247 beta = 90.0
c = 10.247 gamma = 90.0
Unit cell volume (cub. angs.) = 1075.95
Molar volume ( cub.cm/mol.) = 648.08
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.5 0.0 2.1 Cu = 1.00
2 0.5 0.5 0.7137 2.9 Cu = 0.85, Cu = 0.0
3 0.1401 0.386 0.386 1.8 S = 1.00
4 0.5 0.5 0.5 1.4 S = 0.85, S = 0.0
5 0.2388 0.2388 0.2388 1.56 Te = 0.74, As = 0.26
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.5 0.0
2 2 0.5 0.5 0.7137
3 3 0.1401 0.386 0.386
4 4 0.5 0.5 0.5
5 5 0.2388 0.2388 0.2388
6 1 0.25 0.0 0.5
7 2 0.0 0.0 0.2137
8 3 0.3599 0.114 0.886
9 4 0.0 0.0 0.0
10 5 0.2612 0.2612 0.7388
11 1 0.5 0.75 0.0
12 1 0.75 0.5 0.0
13 1 0.5 0.25 0.0
14 2 0.5 0.5 0.2863
15 3 0.386 0.8599 0.614
16 3 0.8599 0.614 0.386
17 3 0.614 0.1401 0.614
18 5 0.2388 0.7612 0.7612
19 5 0.7612 0.7612 0.2388
20 5 0.7612 0.2388 0.7612
21 1 0.0 0.75 0.5
22 1 0.75 0.0 0.5
23 1 0.0 0.25 0.5
24 2 0.0 0.0 0.7863
25 3 0.114 0.6401 0.114
26 3 0.6401 0.886 0.886
27 3 0.886 0.3599 0.114
28 5 0.2612 0.7388 0.2612
29 5 0.7388 0.7388 0.7388
30 5 0.7388 0.2612 0.2612
31 3 0.386 0.1401 0.386
32 3 0.114 0.3599 0.886
33 3 0.8599 0.386 0.614
34 3 0.614 0.8599 0.386
35 3 0.1401 0.614 0.614
36 3 0.6401 0.114 0.114
37 3 0.886 0.6401 0.886
38 3 0.3599 0.886 0.114
39 1 0.5 0.0 0.25
40 2 0.5 0.7137 0.5
41 2 0.7137 0.5 0.5
42 3 0.386 0.386 0.1401
43 1 0.0 0.5 0.25
44 2 0.0 0.2137 0.0
45 2 0.2137 0.0 0.0
46 3 0.114 0.886 0.3599
47 1 0.0 0.5 0.75
48 1 0.5 0.0 0.75
49 2 0.5 0.2863 0.5
50 2 0.2863 0.5 0.5
51 3 0.614 0.386 0.8599
52 3 0.614 0.614 0.1401
53 2 0.0 0.7863 0.0
54 2 0.7863 0.0 0.0
55 3 0.114 0.114 0.6401
56 3 0.886 0.886 0.6401
57 3 0.886 0.114 0.3599
58 3 0.386 0.614 0.8599
X-ray density (g/cm cub.) = 4.85
MU (1/cm) = 577.107 Mass attenuation coefficient (cm**2/g) = 118.904
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 3.36 4
2.3168 3
2.3168 3
2.3168 3
2.3168 3
2 Cu ,Cu 3.36 3
2.1898 4
2.2301 3
2.2301 3
3 S 4.368 10
4.041 4
3.7017 3
3.8235 3
3.8235 3
3.5634 3
3.7017 3
3.304 3
3.5634 3
3.8235 3
3.8235 3
4 S ,S 4.368 12
4.041 3
4.041 3
4.041 3
4.041 3
4.041 3
4.041 3
4.041 3
4.041 3
4.041 3
4.041 3
4.041 3
4.041 3
5 Te ,As 3.252 3
2.3608 3
2.3608 3
2.3608 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 1 0 6.103 12.205 0.069 174.0 12 3.8 2.6
2 2 0 0 8.647 17.294 0.098 85.55 6 108.3 520.4
3 1 1 2 10.61 21.221 0.12 56.08 24 59.2 408.1
4 2 2 0 12.276 24.551 0.138 41.37 12 170.4 1245.7
5 3 1 0 13.752 27.503 0.154 32.55 24 28.3 53.9
6 2 2 2 15.094 30.188 0.169 26.69 8 792.0 11569.2
7 3 2 1 16.336 32.671 0.183 22.51 48 84.7 669.3
8 4 0 0 17.499 34.998 0.195 19.38 6 488.6 2397.5
9 1 1 4 18.598 37.196 0.207 16.96 24 119.8 504.8
10 3 3 0 18.598 37.196 0.207 16.96 12 128.1 288.2
11 4 2 0 19.644 39.288 0.218 15.02 24 112.7 395.5
12 3 3 2 20.645 41.291 0.229 13.45 24 75.9 160.7
13 2 2 4 21.609 43.217 0.239 12.14 24 105.0 277.3
14 4 3 1 22.538 45.076 0.249 11.04 48 101.6 472.4
15 5 1 0 22.538 45.076 0.249 11.04 24 88.0 177.3
16 5 2 1 24.314 48.627 0.267 9.3 48 139.5 750.9
17 4 4 0 25.165 50.331 0.276 8.6 12 768.4 5263.9
18 3 3 4 25.997 51.993 0.285 7.99 24 102.4 173.6
19 5 3 0 25.997 51.993 0.285 7.99 24 31.9 16.9
20 4 4 2 26.81 53.619 0.293 7.45 24 99.8 153.8
21 6 0 0 26.81 53.619 0.293 7.45 6 38.9 5.8
22 1 1 6 27.606 55.212 0.301 6.97 24 189.0 515.7
23 5 3 2 27.606 55.212 0.301 6.97 48 52.2 78.8
24 6 2 0 28.387 56.774 0.309 6.54 24 144.1 281.6
25 5 4 1 29.154 58.309 0.316 6.16 48 48.1 59.2
26 2 2 6 29.909 59.819 0.324 5.81 24 495.7 2961.2
27 6 3 1 30.653 61.306 0.331 5.5 48 59.7 81.3
28 4 4 4 31.386 62.772 0.338 5.22 8 322.2 374.8
29 5 4 3 32.11 64.219 0.345 4.97 48 74.3 113.7
30 5 5 0 32.11 64.219 0.345 4.97 12 123.9 79.1
31 7 1 0 32.11 64.219 0.345 4.97 24 85.3 74.9
32 6 4 0 32.825 65.649 0.352 4.74 24 20.5 4.1
33 3 3 6 33.531 67.063 0.359 4.53 24 88.1 72.8
34 5 5 2 33.531 67.063 0.359 4.53 24 78.5 57.9
35 7 2 1 33.531 67.063 0.359 4.53 48 15.3 4.4
36 6 4 2 34.231 68.462 0.365 4.34 48 93.1 155.9
37 7 3 0 34.924 69.848 0.372 4.16 24 20.0 3.5
38 6 5 1 36.292 72.584 0.384 3.86 48 75.3 90.6
39 7 3 2 36.292 72.584 0.384 3.86 48 50.0 39.9
40 8 0 0 36.968 73.936 0.39 3.73 6 517.1 516.4
41 1 1 8 37.64 75.279 0.396 3.6 24 74.3 41.2
42 5 5 4 37.64 75.279 0.396 3.6 24 85.4 54.5
43 7 4 1 37.64 75.279 0.396 3.6 48 68.2 69.5
44 4 4 6 38.307 76.614 0.402 3.49 24 54.9 21.9
45 8 2 0 38.307 76.614 0.402 3.49 24 84.7 52.0
46 6 5 3 38.971 77.942 0.408 3.39 48 142.5 285.9
47 2 2 8 39.632 79.263 0.414 3.3 24 29.0 5.7
48 6 6 0 39.632 79.263 0.414 3.3 12 109.4 41.0
49 7 4 3 40.289 80.579 0.42 3.22 48 90.5 109.4
50 7 5 0 40.289 80.579 0.42 3.22 24 1.4 0.0
51 8 3 1 40.289 80.579 0.42 3.22 48 132.7 235.0
52 6 6 2 40.945 81.889 0.425 3.14 24 336.9 739.9
53 7 5 2 41.598 83.195 0.431 3.08 48 72.4 66.8
54 8 4 0 42.249 84.498 0.436 3.02 24 220.0 302.6
55 3 3 8 42.899 85.797 0.442 2.96 24 113.2 78.7
56 9 1 0 42.899 85.797 0.442 2.96 24 48.4 14.4
57 8 4 2 43.548 87.095 0.447 2.91 48 88.9 95.5
58 5 5 6 44.196 88.391 0.453 2.87 24 141.6 119.5
59 7 6 1 44.196 88.391 0.453 2.87 48 80.2 76.7
60 9 2 1 44.196 88.391 0.453 2.87 48 46.4 25.6
61 6 6 4 44.843 89.686 0.458 2.84 24 103.2 62.6
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 2 0 0 8.647 17.294 5.1235 520.4 4.5 4.5 5.6
2 1 1 2 10.61 21.221 4.18332 408.1 3.5 3.6 5.6
3 2 2 0 12.276 24.551 3.62286 1245.7 10.8 10.8 5.6
4 2 2 2 15.094 30.188 2.95805 11569.2 100.0 100.0 5.6
5 3 2 1 16.336 32.671 2.73863 669.3 5.8 5.8 5.6
6 4 0 0 17.499 34.998 2.56175 2397.5 20.7 20.6 5.7
7 1 1 4 18.598 37.196 2.41524 793.0 6.9 6.8 5.7
8 4 2 0 19.644 39.288 2.2913 395.5 3.4 3.4 5.7
9 3 3 2 20.645 41.291 2.18467 160.7 1.4 1.4 5.7
10 2 2 4 21.609 43.217 2.09166 277.3 2.4 2.4 5.7
11 4 3 1 22.538 45.076 2.0096 649.6 5.6 5.5 5.7
12 5 2 1 24.314 48.627 1.87084 750.9 6.5 6.4 5.7
13 4 4 0 25.165 50.331 1.81143 5263.9 45.5 44.6 5.8
14 3 3 4 25.997 51.993 1.75735 190.5 1.6 1.6 5.8
15 4 4 2 26.81 53.619 1.70783 159.6 1.4 1.3 5.8
16 1 1 6 27.606 55.212 1.66228 594.6 5.1 5.0 5.8
17 6 2 0 28.387 56.774 1.62019 281.6 2.4 2.4 5.8
18 2 2 6 29.909 59.819 1.54479 2961.2 25.6 24.8 5.8
19 4 4 4 31.386 62.772 1.47903 374.8 3.2 3.1 5.9
20 5 4 3 32.11 64.219 1.44914 267.7 2.3 2.2 5.9
21 3 3 6 33.531 67.063 1.39444 135.1 1.2 1.1 5.9
22 6 4 2 34.231 68.462 1.36931 155.9 1.3 1.3 5.9
23 6 5 1 36.292 72.584 1.30137 130.6 1.1 1.1 6.0
24 8 0 0 36.968 73.936 1.28087 516.4 4.5 4.2 6.0
25 7 4 1 37.64 75.279 1.26132 165.3 1.4 1.3 6.0
26 6 5 3 38.971 77.942 1.22475 285.9 2.5 2.3 6.0
27 8 3 1 40.289 80.579 1.19119 344.5 3.0 2.8 6.1
28 6 6 2 40.945 81.889 1.17541 739.9 6.4 5.9 6.1
29 8 4 0 42.249 84.498 1.14565 302.6 2.6 2.4 6.1
30 5 5 6 44.196 88.391 1.10496 221.8 1.9 1.8 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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