Institute of Experimental Mineralogy Russian Academy of Sciences ------------------------------------------------- 142432, Chernogolovka, Moscow district A.V. Chichagov +7(496)52-22320 *** *** W W W - X R A Y P O L *** *********************** DIGENITE 5, t-defective fluorite, syn, s-chalcocite , at 500'C, DF Cu(2)S Cubic F m3m Z = 4 Fm3m 26 .3 .20 Ref.Str.: Will G., Hinze E., Abdelrahman A.R.M. (2002) * Eur. J. Mineral., 14, 591-598 R: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 5.639 alpha = 90.0 b = 5.639 beta = 90.0 c = 5.639 gamma = 90.0 Unit cell volume (cub. angs.) = 179.31 Molar volume ( cub.cm/mol.) = 27.0 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.25 0.25 0.25 7.0 Cu = 0.26, Cu = 0.0 2 0.5 0.5 0.5 7.0 Cu = 0.09, Cu = 0.0 3 0.1067 0.166 0.2826 7.0 Cu = 0.03, Cu = 0.0 4 0.0 0.0 0.0 4.5 S = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.25 0.25 0.25 2 2 0.5 0.5 0.5 3 3 0.1067 0.166 0.2826 4 4 0.0 0.0 0.0 5 1 0.75 0.75 0.75 6 3 0.8933 0.834 0.7174 7 1 0.75 0.25 0.25 8 1 0.75 0.75 0.25 9 1 0.25 0.75 0.25 10 3 0.834 0.1067 0.2826 11 3 0.8933 0.834 0.2826 12 3 0.166 0.8933 0.2826 13 1 0.25 0.75 0.75 14 1 0.25 0.25 0.75 15 1 0.75 0.25 0.75 16 3 0.166 0.8933 0.7174 17 3 0.1067 0.166 0.7174 18 3 0.834 0.1067 0.7174 19 2 0.0 0.5 0.0 20 2 0.0 0.0 0.5 21 2 0.5 0.0 0.0 22 3 0.334 0.1067 0.7826 23 3 0.3933 0.334 0.2826 24 3 0.166 0.3933 0.7826 25 4 0.5 0.0 0.5 26 4 0.5 0.5 0.0 27 4 0.0 0.5 0.5 28 3 0.666 0.8933 0.2174 29 3 0.6067 0.666 0.7174 30 3 0.834 0.6067 0.2174 31 3 0.3933 0.834 0.7826 32 3 0.666 0.3933 0.2826 33 3 0.1067 0.666 0.7826 34 3 0.666 0.8933 0.7826 35 3 0.6067 0.666 0.2826 36 3 0.834 0.6067 0.7826 37 3 0.6067 0.166 0.7826 38 3 0.334 0.6067 0.2826 39 3 0.8933 0.334 0.7826 40 3 0.6067 0.166 0.2174 41 3 0.334 0.6067 0.7174 42 3 0.8933 0.334 0.2174 43 3 0.334 0.1067 0.2174 44 3 0.3933 0.334 0.7174 45 3 0.166 0.3933 0.2174 46 3 0.3933 0.834 0.2174 47 3 0.666 0.3933 0.7174 48 3 0.1067 0.666 0.2174 49 3 0.8933 0.166 0.2826 50 3 0.1067 0.834 0.7174 51 3 0.166 0.1067 0.2826 52 3 0.1067 0.834 0.2826 53 3 0.834 0.8933 0.2826 54 3 0.834 0.8933 0.7174 55 3 0.8933 0.166 0.7174 56 3 0.166 0.1067 0.7174 57 3 0.666 0.1067 0.7826 58 3 0.6067 0.334 0.2826 59 3 0.834 0.3933 0.7826 60 3 0.334 0.8933 0.2174 61 3 0.3933 0.666 0.7174 62 3 0.166 0.6067 0.2174 63 3 0.6067 0.834 0.7826 64 3 0.334 0.3933 0.2826 65 3 0.8933 0.666 0.7826 66 3 0.334 0.8933 0.7826 67 3 0.3933 0.666 0.2826 68 3 0.166 0.6067 0.7826 69 3 0.3933 0.166 0.7826 70 3 0.666 0.6067 0.2826 71 3 0.1067 0.334 0.7826 72 3 0.3933 0.166 0.2174 73 3 0.666 0.6067 0.7174 74 3 0.1067 0.334 0.2174 75 3 0.666 0.1067 0.2174 76 3 0.6067 0.334 0.7174 77 3 0.834 0.3933 0.2174 78 3 0.6067 0.834 0.2174 79 3 0.334 0.3933 0.7174 80 3 0.8933 0.666 0.2174 81 3 0.166 0.2826 0.1067 82 3 0.2826 0.1067 0.166 83 3 0.834 0.7174 0.8933 84 3 0.7174 0.8933 0.834 85 3 0.1067 0.2826 0.834 86 3 0.2826 0.834 0.1067 87 3 0.834 0.2826 0.8933 88 3 0.2826 0.8933 0.834 89 3 0.8933 0.2826 0.166 90 3 0.2826 0.166 0.8933 91 3 0.8933 0.7174 0.166 92 3 0.7174 0.166 0.8933 93 3 0.166 0.7174 0.1067 94 3 0.7174 0.1067 0.166 95 3 0.1067 0.7174 0.834 96 3 0.7174 0.834 0.1067 97 3 0.1067 0.7826 0.334 98 3 0.7826 0.334 0.1067 99 3 0.334 0.2826 0.3933 100 3 0.2826 0.3933 0.334 101 3 0.3933 0.7826 0.166 102 3 0.7826 0.166 0.3933 103 3 0.8933 0.2174 0.666 104 3 0.2174 0.666 0.8933 105 3 0.666 0.7174 0.6067 106 3 0.7174 0.6067 0.666 107 3 0.6067 0.2174 0.834 108 3 0.2174 0.834 0.6067 109 3 0.834 0.7826 0.3933 110 3 0.7826 0.3933 0.834 111 3 0.3933 0.2826 0.666 112 3 0.2826 0.666 0.3933 113 3 0.666 0.7826 0.1067 114 3 0.7826 0.1067 0.666 115 3 0.8933 0.7826 0.666 116 3 0.7826 0.666 0.8933 117 3 0.666 0.2826 0.6067 118 3 0.2826 0.6067 0.666 119 3 0.6067 0.7826 0.834 120 3 0.7826 0.834 0.6067 121 3 0.166 0.7826 0.6067 122 3 0.7826 0.6067 0.166 123 3 0.6067 0.2826 0.334 124 3 0.2826 0.334 0.6067 125 3 0.334 0.7826 0.8933 126 3 0.7826 0.8933 0.334 127 3 0.166 0.2174 0.6067 128 3 0.2174 0.6067 0.166 129 3 0.6067 0.7174 0.334 130 3 0.7174 0.334 0.6067 131 3 0.334 0.2174 0.8933 132 3 0.2174 0.8933 0.334 133 3 0.1067 0.2174 0.334 134 3 0.2174 0.334 0.1067 135 3 0.334 0.7174 0.3933 136 3 0.7174 0.3933 0.334 137 3 0.3933 0.2174 0.166 138 3 0.2174 0.166 0.3933 139 3 0.834 0.2174 0.3933 140 3 0.2174 0.3933 0.834 141 3 0.3933 0.7174 0.666 142 3 0.7174 0.666 0.3933 143 3 0.666 0.2174 0.1067 144 3 0.2174 0.1067 0.666 145 3 0.166 0.2826 0.8933 146 3 0.2826 0.8933 0.166 147 3 0.834 0.7174 0.1067 148 3 0.7174 0.1067 0.834 149 3 0.1067 0.2826 0.166 150 3 0.2826 0.166 0.1067 151 3 0.834 0.2826 0.1067 152 3 0.2826 0.1067 0.834 153 3 0.8933 0.2826 0.834 154 3 0.2826 0.834 0.8933 155 3 0.8933 0.7174 0.834 156 3 0.7174 0.834 0.8933 157 3 0.166 0.7174 0.8933 158 3 0.7174 0.8933 0.166 159 3 0.1067 0.7174 0.166 160 3 0.7174 0.166 0.1067 161 3 0.1067 0.7826 0.666 162 3 0.7826 0.666 0.1067 163 3 0.334 0.2826 0.6067 164 3 0.2826 0.6067 0.334 165 3 0.3933 0.7826 0.834 166 3 0.7826 0.834 0.3933 167 3 0.8933 0.2174 0.334 168 3 0.2174 0.334 0.8933 169 3 0.666 0.7174 0.3933 170 3 0.7174 0.3933 0.666 171 3 0.6067 0.2174 0.166 172 3 0.2174 0.166 0.6067 173 3 0.834 0.7826 0.6067 174 3 0.7826 0.6067 0.834 175 3 0.3933 0.2826 0.334 176 3 0.2826 0.334 0.3933 177 3 0.666 0.7826 0.8933 178 3 0.7826 0.8933 0.666 179 3 0.8933 0.7826 0.334 180 3 0.7826 0.334 0.8933 181 3 0.666 0.2826 0.3933 182 3 0.2826 0.3933 0.666 183 3 0.6067 0.7826 0.166 184 3 0.7826 0.166 0.6067 185 3 0.166 0.7826 0.3933 186 3 0.7826 0.3933 0.166 187 3 0.6067 0.2826 0.666 188 3 0.2826 0.666 0.6067 189 3 0.334 0.7826 0.1067 190 3 0.7826 0.1067 0.334 191 3 0.166 0.2174 0.3933 192 3 0.2174 0.3933 0.166 193 3 0.6067 0.7174 0.666 194 3 0.7174 0.666 0.6067 195 3 0.334 0.2174 0.1067 196 3 0.2174 0.1067 0.334 197 3 0.1067 0.2174 0.666 198 3 0.2174 0.666 0.1067 199 3 0.334 0.7174 0.6067 200 3 0.7174 0.6067 0.334 201 3 0.3933 0.2174 0.834 202 3 0.2174 0.834 0.3933 203 3 0.834 0.2174 0.6067 204 3 0.2174 0.6067 0.834 205 3 0.3933 0.7174 0.334 206 3 0.7174 0.334 0.3933 207 3 0.666 0.2174 0.8933 208 3 0.2174 0.8933 0.666 X-ray density (g/cm cub.) = 5.89 MU (1/cm) = 354.395 Mass attenuation coefficient (cm**2/g) = 60.2 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Cu ,Cu 3.36 4 2.4418 4 2.4418 4 2.4418 4 2.4418 4 2 Cu ,Cu 3.36 6 2.8195 4 2.8195 4 2.8195 4 2.8195 4 2.8195 4 2.8195 4 3 Cu ,Cu 3.36 4 1.9436 4 2.7014 4 3.3175 4 2.3264 4 4 S 4.368 12 3.9874 4 3.9874 4 3.9874 4 3.9874 4 3.9874 4 3.9874 4 3.9874 4 3.9874 4 3.9874 4 3.9874 4 3.9874 4 3.9874 4 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 13.686 27.371 0.154 32.89 8 29.0 688.6 2 2 0 0 15.855 31.709 0.177 24.01 6 32.0 459.3 3 2 2 0 22.728 45.456 0.251 10.84 12 69.1 1933.9 4 1 1 3 26.939 53.879 0.294 7.36 24 30.5 510.8 5 2 2 2 28.242 56.483 0.307 6.62 8 12.4 25.3 6 4 0 0 33.12 66.24 0.355 4.65 6 28.5 70.6 7 3 3 1 36.543 73.085 0.386 3.81 24 6.5 12.1 8 4 2 0 37.654 75.307 0.397 3.6 24 14.1 53.5 9 2 2 4 42.005 84.01 0.434 3.04 24 21.6 106.0 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 1 1 13.686 27.371 3.25568 688.6 35.6 36.2 5.6 2 2 0 0 15.855 31.709 2.8195 459.3 23.7 24.1 5.6 3 2 2 0 22.728 45.456 1.99369 1933.9 100.0 100.0 5.7 4 1 1 3 26.939 53.879 1.70022 510.8 26.4 26.1 5.8 5 2 2 2 28.242 56.483 1.62784 25.3 1.3 1.3 5.8 6 4 0 0 33.12 66.24 1.40975 70.6 3.7 3.6 5.9 7 4 2 0 37.654 75.307 1.26092 53.5 2.8 2.6 6.0 8 2 2 4 42.005 84.01 1.15106 106.0 5.5 5.1 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) |