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 *** *********************** BORNITE 1, at 185'C, g-bornite, DF Cu(5)FeS(4) Cubic F m3m Z = 8 R =0.165 NR =171 31 .3 .1992 Ref.Str.: Kanazawa Y., Koto K., Mozimoto N. (1978) * Canad. Mineral., 16, 397-404 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 10.9806 alpha = 90.0 b = 10.9806 beta = 90.0 c = 10.9806 gamma = 90.0 Unit cell volume (cub. angs.) = 1323.97 Molar volume ( cub.cm/mol.) = 99.68 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0909 0.0909 0.0909 0.0 Cu = 0.26, Fe = 0.05 2 0.1295 0.1295 0.1069 0.0 Cu = 0.06, Fe = 0.01 3 0.3614 0.1386 0.1133 0.0 Cu = 0.28, Fe = 0.05 4 0.2535 0.0 0.0 0.0 S = 1.00 5 0.25 0.25 0.25 0.0 S = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0909 0.0909 0.0909 2 2 0.1295 0.1295 0.1069 3 3 0.3614 0.1386 0.1133 4 4 0.2535 0.0 0.0 5 5 0.25 0.25 0.25 6 1 0.9091 0.9091 0.9091 7 2 0.8705 0.8705 0.8931 8 3 0.6386 0.8614 0.8867 9 4 0.7465 0.0 0.0 10 5 0.75 0.75 0.75 11 1 0.9091 0.0909 0.0909 12 1 0.9091 0.9091 0.0909 13 1 0.0909 0.9091 0.0909 14 2 0.8705 0.1295 0.1069 15 2 0.8705 0.8705 0.1069 16 2 0.1295 0.8705 0.1069 17 3 0.8614 0.3614 0.1133 18 3 0.6386 0.8614 0.1133 19 3 0.1386 0.6386 0.1133 20 4 0.0 0.2535 0.0 21 4 0.0 0.7465 0.0 22 5 0.75 0.25 0.25 23 5 0.75 0.75 0.25 24 5 0.25 0.75 0.25 25 1 0.0909 0.9091 0.9091 26 1 0.0909 0.0909 0.9091 27 1 0.9091 0.0909 0.9091 28 2 0.1295 0.8705 0.8931 29 2 0.1295 0.1295 0.8931 30 2 0.8705 0.1295 0.8931 31 3 0.1386 0.6386 0.8867 32 3 0.3614 0.1386 0.8867 33 3 0.8614 0.3614 0.8867 34 5 0.25 0.75 0.75 35 5 0.25 0.25 0.75 36 5 0.75 0.25 0.75 37 1 0.4091 0.0909 0.5909 38 1 0.4091 0.4091 0.0909 39 1 0.0909 0.4091 0.5909 40 2 0.3705 0.1295 0.6069 41 2 0.3705 0.3705 0.1069 42 2 0.1295 0.3705 0.6069 43 3 0.3614 0.3614 0.6133 44 3 0.1386 0.3614 0.1133 45 3 0.1386 0.1386 0.6133 46 4 0.5 0.2535 0.5 47 4 0.2465 0.5 0.0 48 4 0.0 0.2465 0.5 49 1 0.5909 0.9091 0.4091 50 1 0.5909 0.5909 0.9091 51 1 0.9091 0.5909 0.4091 52 2 0.6295 0.8705 0.3931 53 2 0.6295 0.6295 0.8931 54 2 0.8705 0.6295 0.3931 55 3 0.6386 0.6386 0.3867 56 3 0.8614 0.6386 0.8867 57 3 0.8614 0.8614 0.3867 58 4 0.5 0.7465 0.5 59 4 0.7535 0.5 0.0 60 4 0.0 0.7535 0.5 61 1 0.4091 0.9091 0.5909 62 1 0.5909 0.4091 0.0909 63 1 0.0909 0.5909 0.5909 64 1 0.5909 0.9091 0.5909 65 1 0.5909 0.5909 0.0909 66 1 0.9091 0.5909 0.5909 67 1 0.5909 0.0909 0.5909 68 1 0.4091 0.5909 0.0909 69 1 0.9091 0.4091 0.5909 70 2 0.3705 0.8705 0.6069 71 2 0.6295 0.3705 0.1069 72 2 0.1295 0.6295 0.6069 73 2 0.6295 0.8705 0.6069 74 2 0.6295 0.6295 0.1069 75 2 0.8705 0.6295 0.6069 76 2 0.6295 0.1295 0.6069 77 2 0.3705 0.6295 0.1069 78 2 0.8705 0.3705 0.6069 79 3 0.1386 0.8614 0.6133 80 3 0.6386 0.1386 0.1133 81 3 0.3614 0.6386 0.6133 82 3 0.6386 0.6386 0.6133 83 3 0.8614 0.6386 0.1133 84 3 0.8614 0.8614 0.6133 85 3 0.8614 0.1386 0.6133 86 3 0.3614 0.8614 0.1133 87 3 0.6386 0.3614 0.6133 88 4 0.2465 0.0 0.5 89 4 0.5 0.2465 0.0 90 4 0.2535 0.5 0.5 91 4 0.7535 0.0 0.5 92 4 0.5 0.7535 0.0 93 4 0.7465 0.5 0.5 94 1 0.5909 0.0909 0.4091 95 1 0.4091 0.5909 0.9091 96 1 0.9091 0.4091 0.4091 97 1 0.4091 0.0909 0.4091 98 1 0.4091 0.4091 0.9091 99 1 0.0909 0.4091 0.4091 100 1 0.4091 0.9091 0.4091 101 1 0.5909 0.4091 0.9091 102 1 0.0909 0.5909 0.4091 103 2 0.6295 0.1295 0.3931 104 2 0.3705 0.6295 0.8931 105 2 0.8705 0.3705 0.3931 106 2 0.3705 0.1295 0.3931 107 2 0.3705 0.3705 0.8931 108 2 0.1295 0.3705 0.3931 109 2 0.3705 0.8705 0.3931 110 2 0.6295 0.3705 0.8931 111 2 0.1295 0.6295 0.3931 112 3 0.8614 0.1386 0.3867 113 3 0.3614 0.8614 0.8867 114 3 0.6386 0.3614 0.3867 115 3 0.3614 0.3614 0.3867 116 3 0.1386 0.3614 0.8867 117 3 0.1386 0.1386 0.3867 118 3 0.1386 0.8614 0.3867 119 3 0.6386 0.1386 0.8867 120 3 0.3614 0.6386 0.3867 121 2 0.1295 0.1069 0.1295 122 2 0.1069 0.1295 0.1295 123 3 0.1386 0.1133 0.3614 124 3 0.1133 0.3614 0.1386 125 4 0.0 0.0 0.2535 126 2 0.8705 0.8931 0.8705 127 2 0.8931 0.8705 0.8705 128 3 0.8614 0.8867 0.6386 129 3 0.8867 0.6386 0.8614 130 4 0.0 0.0 0.7465 131 2 0.1295 0.1069 0.8705 132 2 0.1069 0.8705 0.1295 133 2 0.8705 0.1069 0.8705 134 2 0.1069 0.8705 0.8705 135 2 0.8705 0.1069 0.1295 136 2 0.1069 0.1295 0.8705 137 3 0.3614 0.1133 0.8614 138 3 0.1133 0.8614 0.3614 139 3 0.8614 0.1133 0.6386 140 3 0.1133 0.6386 0.8614 141 3 0.6386 0.1133 0.1386 142 3 0.1133 0.1386 0.6386 143 2 0.8705 0.8931 0.1295 144 2 0.8931 0.1295 0.8705 145 2 0.1295 0.8931 0.1295 146 2 0.8931 0.1295 0.1295 147 2 0.1295 0.8931 0.8705 148 2 0.8931 0.8705 0.1295 149 3 0.6386 0.8867 0.1386 150 3 0.8867 0.1386 0.6386 151 3 0.1386 0.8867 0.3614 152 3 0.8867 0.3614 0.1386 153 3 0.3614 0.8867 0.8614 154 3 0.8867 0.8614 0.3614 155 2 0.1295 0.6069 0.3705 156 2 0.6069 0.3705 0.1295 157 2 0.3705 0.1069 0.3705 158 2 0.1069 0.3705 0.3705 159 2 0.3705 0.6069 0.1295 160 2 0.6069 0.1295 0.3705 161 3 0.3614 0.6133 0.3614 162 3 0.6133 0.3614 0.3614 163 3 0.3614 0.1133 0.1386 164 3 0.1133 0.1386 0.3614 165 3 0.1386 0.6133 0.1386 166 3 0.6133 0.1386 0.1386 167 4 0.5 0.5 0.2535 168 4 0.5 0.0 0.2465 169 2 0.8705 0.3931 0.6295 170 2 0.3931 0.6295 0.8705 171 2 0.6295 0.8931 0.6295 172 2 0.8931 0.6295 0.6295 173 2 0.6295 0.3931 0.8705 174 2 0.3931 0.8705 0.6295 175 3 0.6386 0.3867 0.6386 176 3 0.3867 0.6386 0.6386 177 3 0.6386 0.8867 0.8614 178 3 0.8867 0.8614 0.6386 179 3 0.8614 0.3867 0.8614 180 3 0.3867 0.8614 0.8614 181 4 0.5 0.5 0.7465 182 4 0.5 0.0 0.7535 183 2 0.8705 0.6069 0.3705 184 2 0.6069 0.3705 0.8705 185 2 0.3705 0.1069 0.6295 186 2 0.1069 0.6295 0.3705 187 2 0.6295 0.6069 0.1295 188 2 0.6069 0.1295 0.6295 189 2 0.8705 0.6069 0.6295 190 2 0.6069 0.6295 0.8705 191 2 0.6295 0.1069 0.6295 192 2 0.1069 0.6295 0.6295 193 2 0.6295 0.6069 0.8705 194 2 0.6069 0.8705 0.6295 195 2 0.1295 0.6069 0.6295 196 2 0.6069 0.6295 0.1295 197 2 0.6295 0.1069 0.3705 198 2 0.1069 0.3705 0.6295 199 2 0.3705 0.6069 0.8705 200 2 0.6069 0.8705 0.3705 201 3 0.8614 0.6133 0.1386 202 3 0.6133 0.1386 0.8614 203 3 0.1386 0.1133 0.6386 204 3 0.1133 0.6386 0.1386 205 3 0.6386 0.6133 0.3614 206 3 0.6133 0.3614 0.6386 207 3 0.6386 0.6133 0.6386 208 3 0.6133 0.6386 0.6386 209 3 0.6386 0.1133 0.8614 210 3 0.1133 0.8614 0.6386 211 3 0.8614 0.6133 0.8614 212 3 0.6133 0.8614 0.8614 213 3 0.1386 0.6133 0.8614 214 3 0.6133 0.8614 0.1386 215 3 0.8614 0.1133 0.3614 216 3 0.1133 0.3614 0.8614 217 3 0.3614 0.6133 0.6386 218 3 0.6133 0.6386 0.3614 219 4 0.0 0.5 0.2465 220 4 0.0 0.5 0.7535 221 2 0.1295 0.3931 0.6295 222 2 0.3931 0.6295 0.1295 223 2 0.6295 0.8931 0.3705 224 2 0.8931 0.3705 0.6295 225 2 0.3705 0.3931 0.8705 226 2 0.3931 0.8705 0.3705 227 2 0.1295 0.3931 0.3705 228 2 0.3931 0.3705 0.1295 229 2 0.3705 0.8931 0.3705 230 2 0.8931 0.3705 0.3705 231 2 0.3705 0.3931 0.1295 232 2 0.3931 0.1295 0.3705 233 2 0.8705 0.3931 0.3705 234 2 0.3931 0.3705 0.8705 235 2 0.3705 0.8931 0.6295 236 2 0.8931 0.6295 0.3705 237 2 0.6295 0.3931 0.1295 238 2 0.3931 0.1295 0.6295 239 3 0.1386 0.3867 0.8614 240 3 0.3867 0.8614 0.1386 241 3 0.8614 0.8867 0.3614 242 3 0.8867 0.3614 0.8614 243 3 0.3614 0.3867 0.6386 244 3 0.3867 0.6386 0.3614 245 3 0.3614 0.3867 0.3614 246 3 0.3867 0.3614 0.3614 247 3 0.3614 0.8867 0.1386 248 3 0.8867 0.1386 0.3614 249 3 0.1386 0.3867 0.1386 250 3 0.3867 0.1386 0.1386 251 3 0.8614 0.3867 0.1386 252 3 0.3867 0.1386 0.8614 253 3 0.1386 0.8867 0.6386 254 3 0.8867 0.6386 0.1386 255 3 0.6386 0.3867 0.3614 256 3 0.3867 0.3614 0.6386 X-ray density (g/cm cub.) = 5.07 MU (1/cm) = 445.977 Mass attenuation coefficient (cm**2/g) = 88.049 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Cu ,Fe 3.36 4 2.276 4 3.0259 5 2.276 4 2.276 4 2 Cu ,Fe 3.36 4 2.2921 4 2.4435 5 2.2921 4 2.5759 4 3 Cu ,Fe 3.36 4 2.2952 4 2.2904 5 2.2952 4 2.6022 4 4 S 4.368 12 3.8824 5 3.9366 4 3.9366 4 3.8824 5 3.8824 5 3.8824 5 3.8279 4 3.8279 4 3.9366 4 3.9366 4 3.8279 4 3.8279 4 5 S 4.368 12 3.8824 4 3.8824 4 3.8824 4 3.8824 4 3.8824 4 3.8824 4 3.8824 4 3.8824 4 3.8824 4 3.8824 4 3.8824 4 3.8824 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 6.979 13.958 0.079 132.52 8 48.3 140.8 2 2 0 0 8.065 16.13 0.091 98.66 6 59.1 118.0 3 2 2 0 11.444 22.888 0.129 47.91 12 35.4 41.1 4 1 1 3 13.454 26.907 0.151 34.1 24 192.0 1720.8 5 2 2 2 14.064 28.128 0.158 31.04 8 385.3 2103.1 6 4 0 0 16.296 32.592 0.182 22.63 6 610.7 2888.8 7 3 3 1 17.805 35.609 0.198 18.66 24 217.8 1211.9 8 4 2 0 18.283 36.567 0.204 17.6 24 22.9 12.6 9 2 2 4 20.1 40.2 0.223 14.28 24 19.3 7.3 10 1 1 5 21.377 42.754 0.237 12.44 24 47.6 38.5 11 3 3 3 21.377 42.754 0.237 12.44 8 254.3 367.2 12 4 4 0 23.38 46.76 0.258 10.17 12 1148.8 9184.0 13 5 3 1 24.52 49.04 0.269 9.12 48 121.8 370.9 14 4 4 2 24.891 49.782 0.273 8.82 24 3.0 0.1 15 6 0 0 24.891 49.782 0.273 8.82 6 88.9 23.9 16 6 2 0 26.338 52.676 0.288 7.75 24 63.8 43.2 17 3 3 5 27.387 54.774 0.299 7.09 24 168.2 274.7 18 2 2 6 27.731 55.461 0.302 6.9 24 339.6 1088.7 19 4 4 4 29.079 58.157 0.315 6.19 8 411.1 477.7 20 1 1 7 30.064 60.128 0.325 5.75 24 262.3 541.3 21 5 5 1 30.064 60.128 0.325 5.75 24 75.3 44.6 22 6 4 0 30.388 60.776 0.328 5.61 24 25.8 5.1 23 6 4 2 31.665 63.33 0.341 5.12 48 35.5 17.7 24 5 5 3 32.604 65.208 0.35 4.81 24 43.4 12.4 25 7 3 1 32.604 65.208 0.35 4.81 48 221.5 645.9 26 8 0 0 34.138 68.277 0.364 4.36 6 816.2 994.7 27 3 3 7 35.043 70.087 0.373 4.13 24 173.6 170.6 28 4 4 6 35.343 70.685 0.375 4.06 24 10.0 0.6 29 8 2 0 35.343 70.685 0.375 4.06 24 36.9 7.6 30 2 2 8 36.529 73.059 0.386 3.81 24 8.9 0.4 31 6 6 0 36.529 73.059 0.386 3.81 12 122.5 39.1 32 5 5 5 37.41 74.819 0.394 3.65 8 154.6 39.8 33 7 5 1 37.41 74.819 0.394 3.65 48 223.3 497.6 34 6 6 2 37.701 75.403 0.397 3.59 24 175.7 151.8 35 8 4 0 38.861 77.722 0.407 3.41 24 230.8 248.6 36 1 1 9 39.724 79.448 0.415 3.29 24 4.6 0.1 37 7 5 3 39.724 79.448 0.415 3.29 48 163.4 240.7 38 8 4 2 40.01 80.021 0.417 3.25 48 27.6 6.8 39 6 6 4 41.152 82.304 0.427 3.12 24 62.8 16.9 40 9 3 1 42.004 84.008 0.434 3.04 48 45.6 17.3 41 4 4 8 43.418 86.836 0.446 2.92 24 689.7 1904.1 42 3 3 9 44.265 88.53 0.453 2.87 24 98.0 37.7 43 5 5 7 44.265 88.53 0.453 2.87 24 176.8 122.7 44 7 7 1 44.265 88.53 0.453 2.87 24 87.1 29.8 45 8 6 0 44.547 89.094 0.455 2.85 24 85.9 28.8 46 10 0 0 44.547 89.094 0.455 2.85 6 5.5 0.0 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 6.979 13.958 6.33965 140.8 1.5 1.6 5.6 2 2 0 0 8.065 16.13 5.4903 118.0 1.3 1.3 5.6 3 1 1 3 13.454 26.907 3.31078 1720.8 18.7 19.1 5.6 4 2 2 2 14.064 28.128 3.16983 2103.1 22.9 23.3 5.6 5 4 0 0 16.296 32.592 2.74515 2888.8 31.5 31.9 5.6 6 3 3 1 17.805 35.609 2.51912 1211.9 13.2 13.3 5.7 7 3 3 3 21.377 42.754 2.11322 405.7 4.4 4.4 5.7 8 4 4 0 23.38 46.76 1.94111 9184.0 100.0 100.0 5.7 9 5 3 1 24.52 49.04 1.85606 370.9 4.0 4.0 5.7 10 3 3 5 27.387 54.774 1.67453 274.7 3.0 3.0 5.8 11 2 2 6 27.731 55.461 1.65539 1088.7 11.9 11.7 5.8 12 4 4 4 29.079 58.157 1.58491 477.7 5.2 5.1 5.8 13 1 1 7 30.064 60.128 1.53759 585.9 6.4 6.3 5.8 14 7 3 1 32.604 65.208 1.42955 658.4 7.2 7.0 5.9 15 8 0 0 34.138 68.277 1.37258 994.7 10.8 10.5 5.9 16 3 3 7 35.043 70.087 1.34149 170.6 1.9 1.8 5.9 17 7 5 1 37.41 74.819 1.26793 537.3 5.9 5.6 6.0 18 6 6 2 37.701 75.403 1.25956 151.8 1.7 1.6 6.0 19 8 4 0 38.861 77.722 1.22767 248.6 2.7 2.6 6.0 20 7 5 3 39.724 79.448 1.20528 240.7 2.6 2.5 6.0 21 4 4 8 43.418 86.836 1.1207 1904.1 20.7 19.3 6.1 22 5 5 7 44.265 88.53 1.10359 190.2 2.1 1.9 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) |