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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BRIARTITE
1, f-chalcopyrite, sf-briartite
Cu(2)FeGeS(4)
Tetragonal I 4(-)2m Z = 2
R =0.08 NR =557
6 .6 .1988
Ref.Str.:
Wintenberger M. (1979)
* Mater. Res. Bull., 14, 1195-1202
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.325 alpha = 90.0
b = 5.325 beta = 90.0
c = 10.51 gamma = 90.0
Unit cell volume (cub. angs.) = 298.02
Molar volume ( cub.cm/mol.) = 89.75
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 Fe = 1.00
2 0.0 0.0 0.5 0.0 Ge = 1.00
3 0.0 0.5 0.25 0.0 Cu = 1.00
4 0.259 0.259 0.145 0.0 S = 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 0.5 0.25
4 4 0.259 0.259 0.145
5 3 0.5 0.0 0.75
6 4 0.259 0.741 0.855
7 4 0.741 0.741 0.145
8 4 0.741 0.259 0.855
9 3 0.0 0.5 0.75
10 3 0.5 0.0 0.25
11 1 0.5 0.5 0.5
12 2 0.5 0.5 0.0
13 4 0.241 0.241 0.645
14 4 0.241 0.759 0.355
15 4 0.759 0.759 0.645
16 4 0.759 0.241 0.355
X-ray density (g/cm cub.) = 4.28
MU (1/cm) = 342.676 Mass attenuation coefficient (cm**2/g) = 80.153
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 3.144 4
2.4752 4
2.4752 4
2.4752 4
2.4752 4
2 Ge 2.964 4
2.3699 4
2.3699 4
2.3699 4
2.3699 4
3 Cu 3.36 4
2.1833 4
2.1833 4
2.1833 4
2.1833 4
4 S 4.368 12
3.9846 4
4.1107 4
3.6298 4
3.7678 4
3.7678 4
3.9009 4
3.9846 4
4.1107 4
3.4597 4
3.4597 4
3.4597 4
3.4597 4
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 0 0 2 9.8 19.6 0.095 66.11 2 32.3 154.9
2 1 0 1 10.854 21.708 0.105 53.5 8 15.6 117.2
3 1 1 0 13.742 27.484 0.133 32.6 4 5.9 5.1
4 1 1 2 16.992 33.984 0.163 20.66 8 222.1 9177.9
5 1 0 3 17.795 35.591 0.171 18.68 8 6.2 6.5
6 2 0 0 19.63 39.26 0.188 15.05 4 104.4 739.1
7 0 0 4 19.903 39.805 0.19 14.59 2 115.1 435.1
8 2 0 2 22.124 44.247 0.211 11.52 8 10.7 12.0
9 2 1 1 22.651 45.303 0.215 10.92 16 11.1 24.0
10 1 1 4 24.526 49.053 0.232 9.12 8 41.4 140.6
11 2 1 3 27.011 54.022 0.254 7.32 16 15.3 31.0
12 1 0 5 27.225 54.449 0.256 7.19 8 10.2 6.7
13 2 2 0 28.366 56.732 0.266 6.55 4 253.4 1894.5
14 2 0 4 28.573 57.146 0.267 6.44 8 243.8 3449.9
15 2 2 2 30.31 60.619 0.282 5.64 8 31.8 51.3
16 0 0 6 30.706 61.412 0.285 5.48 2 37.2 17.1
17 3 0 1 30.734 61.469 0.286 5.47 8 3.2 0.5
18 3 1 0 32.085 64.17 0.297 4.98 8 14.5 9.5
19 3 1 2 33.903 67.805 0.312 4.43 16 180.2 2587.8
20 1 1 6 34.276 68.553 0.315 4.33 8 174.0 1180.1
21 3 0 3 34.396 68.792 0.316 4.29 8 21.7 18.2
22 2 1 5 34.582 69.164 0.317 4.25 16 13.8 14.6
23 2 2 4 35.766 71.532 0.327 3.97 8 103.5 383.0
24 2 0 6 37.679 75.358 0.342 3.6 8 60.9 120.2
25 3 2 1 37.704 75.409 0.342 3.59 16 18.7 22.5
26 1 0 7 38.241 76.482 0.346 3.5 8 14.5 6.6
27 3 1 4 39.117 78.234 0.353 3.37 16 34.8 73.4
28 3 2 3 41.091 82.182 0.367 3.13 16 2.9 0.5
29 3 0 5 41.266 82.532 0.369 3.11 8 12.3 4.3
30 4 0 0 42.213 84.427 0.376 3.02 4 215.4 631.0
31 0 0 8 42.91 85.819 0.381 2.96 2 185.7 229.9
32 4 0 2 43.878 87.755 0.387 2.89 8 30.8 24.6
33 2 2 6 44.225 88.449 0.39 2.87 8 27.7 19.8
34 4 1 1 44.249 88.499 0.39 2.87 16 16.9 14.8
35 2 1 7 44.77 89.539 0.394 2.84 16 6.9 2.5
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 0 0 2 9.8 19.6 5.255 154.9 1.7 1.7 5.6
2 1 0 1 10.854 21.708 4.7501 117.2 1.3 1.3 5.6
3 1 1 2 16.992 33.984 3.06074 9177.9 100.0 100.0 5.7
4 2 0 0 19.63 39.26 2.6625 739.1 8.1 8.0 5.7
5 0 0 4 19.903 39.805 2.6275 435.1 4.7 4.7 5.7
6 1 1 4 24.526 49.053 2.15474 140.6 1.5 1.5 5.7
7 2 2 0 28.366 56.732 1.88267 1894.5 20.6 20.1 5.8
8 2 0 4 28.573 57.146 1.87017 3449.9 37.6 36.6 5.8
9 3 1 2 33.903 67.805 1.60359 2587.8 28.2 27.0 5.9
10 1 1 6 34.276 68.553 1.58822 1180.1 12.9 12.3 5.9
11 2 2 4 35.766 71.532 1.53037 383.0 4.2 4.0 5.9
12 2 0 6 37.679 75.358 1.46337 142.7 1.6 1.5 6.0
13 4 0 0 42.213 84.427 1.33125 631.0 6.9 6.4 6.1
14 0 0 8 42.91 85.819 1.31375 229.9 2.5 2.3 6.1
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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