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 *** *********************** LEVERETTITE 1 Cu(3)(Co,Cu,Mn)(OH)(6)Cl(2) Hexagonal R 3(-)m Z = 3 R3(-)m 21 .3 .14 Ref.Str.: Kampf A.R., Sciberras M.J, Williams P.A., Dini M., Molina Donoso A.A. (2004) * Mineral. Mag., 77, 3047-3054 R: from Torrecillas mine, Iquique Provence, Chile. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 6.8436 alpha = 90.0 b = 6.8436 beta = 90.0 c = 14.0637 gamma = 120.0 Unit cell volume (cub. angs.) = 570.43 Molar volume ( cub.cm/mol.) = 114.53 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.5 0.0 Co = 0.42, Cu = 0.33, Mn = 0.25 2 0.5 0.0 0.0 0.0 Cu = 1.00 3 0.2064 0.7936 0.0612 0.0 O = 1.00 4 0.0 0.0 0.1941 0.0 Cl = 1.00 5 0.135 0.865 0.074 0.0 H = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.5 2 2 0.5 0.0 0.0 3 3 0.2064 0.7936 0.0612 4 4 0.0 0.0 0.1941 5 5 0.135 0.865 0.074 6 2 0.0 0.5 0.0 7 2 0.5 0.5 0.0 8 3 0.2064 0.4128 0.0612 9 3 0.5872 0.7936 0.0612 10 5 0.135 0.27 0.074 11 5 0.73 0.865 0.074 12 1 0.6667 0.3333 0.8333 13 1 0.3333 0.6667 0.1667 14 2 0.6667 0.8333 0.3333 15 2 0.8333 0.1667 0.6667 16 3 0.8731 0.7461 0.3945 17 3 0.9205 0.4603 0.7279 18 4 0.6667 0.3333 0.5274 19 4 0.3333 0.6667 0.8607 20 5 0.8017 0.6033 0.4073 21 5 0.0633 0.5317 0.7407 22 2 0.1667 0.8333 0.3333 23 2 0.8333 0.6667 0.6667 24 2 0.1667 0.3333 0.3333 25 2 0.3333 0.1666 0.6667 26 3 0.2539 0.1269 0.3945 27 3 0.5397 0.4603 0.7279 28 3 0.8731 0.1269 0.3945 29 3 0.5397 0.0795 0.7279 30 5 0.3967 0.1983 0.4073 31 5 0.4683 0.5317 0.7407 32 5 0.8017 0.1983 0.4073 33 5 0.4683 0.9366 0.7407 34 3 0.7936 0.2064 0.9388 35 4 0.0 0.0 0.8059 36 5 0.865 0.135 0.926 37 3 0.7936 0.5872 0.9388 38 3 0.4128 0.2064 0.9388 39 5 0.865 0.73 0.926 40 5 0.27 0.135 0.926 41 3 0.1269 0.2539 0.6055 42 3 0.0795 0.5397 0.2721 43 4 0.3333 0.6667 0.4726 44 4 0.6667 0.3333 0.1393 45 5 0.1983 0.3967 0.5927 46 5 0.9367 0.4683 0.2593 47 3 0.7461 0.8731 0.6055 48 3 0.4603 0.5397 0.2721 49 3 0.1269 0.8731 0.6055 50 3 0.4603 0.9205 0.2721 51 5 0.6033 0.8017 0.5927 52 5 0.5317 0.4683 0.2593 53 5 0.1983 0.8017 0.5927 54 5 0.5317 0.0634 0.2593 X-ray density (g/cm cub.) = 3.69 MU (1/cm) = 274.816 Mass attenuation coefficient (cm**2/g) = 74.409 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Co ,Cu ,Mn 3.348 6 2.1128 3 2.1128 3 2.1129 3 2.1128 3 2.1128 3 2.1129 3 2 Cu 3.348 6 1.9837 3 1.9837 3 2.782 4 1.9837 3 1.9837 3 2.782 4 3 O 3.804 10 3.0785 4 2.6061 3 2.6061 3 3.1957 4 2.9915 3 2.9915 3 3.3263 3 3.6244 4 3.6243 4 3.3264 3 4 Cl 4.344 15 3.0785 3 3.0785 3 3.0785 3 3.1956 3 3.1956 3 3.1956 3 3.6244 3 3.6243 3 4.0256 4 4.0256 4 4.0256 4 3.6244 3 3.6243 3 3.6244 3 3.6243 3 5 H 2.172 1 0.8653 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 0 1 8.108 16.216 0.092 97.6 6 147.5 3914.8 2 0 0 3 9.457 18.915 0.107 71.15 2 134.7 793.1 3 1 0 -2 9.786 19.572 0.11 66.31 6 39.2 187.6 4 1 1 0 13.009 26.019 0.146 36.61 6 55.3 206.6 5 1 0 4 14.758 29.516 0.165 28.01 6 51.8 138.3 6 2 0 -1 15.405 30.81 0.172 25.54 6 163.5 1259.0 7 1 1 3 16.183 32.365 0.181 22.97 12 208.5 3681.2 8 2 0 2 16.384 32.768 0.183 22.36 6 127.1 666.5 9 1 0 -5 17.646 35.291 0.197 19.03 6 10.1 3.6 10 0 0 6 19.185 38.371 0.213 15.83 2 228.6 508.3 11 2 0 -4 19.874 39.747 0.221 14.64 6 344.0 3194.8 12 2 1 1 20.377 40.754 0.226 13.85 12 55.0 154.6 13 2 1 -2 21.155 42.309 0.234 12.74 12 25.6 30.7 14 2 0 5 22.183 44.367 0.245 11.45 6 166.6 586.0 15 3 0 0 22.948 45.897 0.253 10.6 6 11.6 2.7 16 1 1 6 23.474 46.948 0.259 10.07 12 33.0 40.5 17 1 0 7 23.88 47.76 0.263 9.69 6 173.0 534.5 18 2 1 4 24.062 48.124 0.265 9.52 12 2.2 0.2 19 3 0 -3 25.031 50.062 0.275 8.71 6 242.3 942.2 20 3 0 3 25.031 50.062 0.275 8.71 6 135.4 294.1 21 2 1 -5 26.077 52.155 0.285 7.93 12 71.5 149.5 22 2 2 0 26.758 53.515 0.292 7.48 6 335.8 1555.2 23 1 0 -8 27.196 54.392 0.297 7.21 6 60.5 48.6 24 2 0 -7 27.594 55.188 0.301 6.97 6 149.7 288.2 25 3 1 -1 28.151 56.301 0.306 6.66 12 106.9 280.9 26 2 2 3 28.637 57.275 0.311 6.41 12 96.0 217.8 27 3 1 2 28.766 57.532 0.312 6.35 12 76.5 136.9 28 0 0 9 29.534 59.068 0.32 5.98 2 63.6 14.9 29 2 0 8 30.628 61.257 0.331 5.51 6 205.5 429.3 30 3 0 -6 30.658 61.317 0.331 5.5 6 2.4 0.1 31 3 0 6 30.658 61.317 0.331 5.5 6 78.8 62.9 32 2 1 7 30.998 61.996 0.334 5.37 12 175.8 611.6 33 3 1 -4 31.15 62.301 0.336 5.31 12 6.1 0.7 34 4 0 1 31.517 63.033 0.339 5.18 6 164.2 257.2 35 4 0 -2 32.092 64.184 0.345 4.97 6 171.7 270.6 36 1 1 9 32.813 65.627 0.352 4.74 12 97.2 165.2 37 3 1 5 32.871 65.743 0.352 4.72 12 54.3 51.4 38 2 1 -8 33.847 67.695 0.362 4.44 12 98.1 157.7 39 2 2 6 33.876 67.752 0.362 4.43 12 229.7 862.3 40 1 0 10 34.258 68.516 0.365 4.33 6 62.2 30.9 41 4 0 4 34.343 68.686 0.366 4.31 6 248.8 491.9 42 3 2 1 34.691 69.383 0.369 4.22 12 120.7 226.6 43 3 2 -2 35.24 70.481 0.375 4.09 12 39.1 23.1 44 4 0 -5 35.986 71.972 0.381 3.92 6 156.4 176.9 45 4 1 0 36.554 73.109 0.387 3.81 12 39.6 22.0 46 3 1 -7 37.262 74.524 0.393 3.67 12 115.4 180.3 47 2 0 -10 37.319 74.639 0.394 3.66 6 249.9 421.7 48 3 2 4 37.402 74.803 0.394 3.65 12 44.2 26.2 49 1 0 -11 38.049 76.098 0.4 3.54 6 84.0 46.0 50 4 1 -3 38.158 76.316 0.401 3.52 12 125.8 205.4 51 4 1 3 38.158 76.316 0.401 3.52 12 159.6 330.5 52 3 0 -9 38.939 77.879 0.408 3.4 6 61.9 24.0 53 3 0 9 38.939 77.879 0.408 3.4 6 84.7 45.0 54 3 2 -5 38.994 77.987 0.408 3.39 12 5.1 0.3 55 3 1 8 39.907 79.814 0.416 3.27 12 45.6 25.1 56 4 0 7 40.237 80.474 0.419 3.23 6 89.5 47.7 57 2 1 10 40.293 80.587 0.42 3.22 12 12.5 1.8 58 5 0 -1 40.703 81.406 0.423 3.17 6 33.4 6.5 59 2 0 11 41.008 82.015 0.426 3.14 6 190.8 210.6 60 0 0 12 41.09 82.181 0.427 3.13 2 172.5 57.2 61 5 0 2 41.224 82.448 0.428 3.11 6 13.4 1.0 62 2 2 9 41.882 83.764 0.433 3.05 12 95.7 103.0 63 3 3 0 42.48 84.959 0.438 3.0 6 76.2 32.1 64 4 0 -8 42.835 85.67 0.441 2.97 6 142.6 111.3 65 4 1 -6 42.862 85.723 0.442 2.96 12 27.1 8.0 66 4 1 6 42.862 85.723 0.442 2.96 12 1.2 0.0 67 3 2 7 43.161 86.322 0.444 2.94 12 120.5 157.5 68 5 0 -4 43.296 86.593 0.445 2.93 6 3.6 0.1 69 4 2 -1 43.622 87.244 0.448 2.91 12 118.7 151.1 70 2 1 -11 43.924 87.848 0.45 2.89 12 70.0 52.3 71 1 1 12 44.006 88.012 0.451 2.88 12 34.2 12.5 72 3 3 3 44.03 88.059 0.451 2.88 12 117.2 146.1 73 4 2 2 44.138 88.276 0.452 2.88 12 155.2 255.6 74 5 0 5 44.844 89.689 0.458 2.84 6 54.9 15.8 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 0 1 8.108 16.216 5.46157 3914.8 100.0 100.0 5.6 2 0 0 3 9.457 18.915 4.6879 793.1 20.3 20.2 5.6 3 1 0 2 9.786 19.572 4.53178 187.6 4.8 4.8 5.6 4 1 1 0 13.009 26.019 3.4218 206.6 5.3 5.2 5.6 5 1 0 4 14.758 29.516 3.02387 138.3 3.5 3.5 5.6 6 2 0 1 15.405 30.81 2.89969 1259.0 32.2 31.8 5.6 7 1 1 3 16.183 32.365 2.76385 3681.2 94.0 92.9 5.6 8 2 0 2 16.384 32.768 2.73078 666.5 17.0 16.8 5.6 9 0 0 6 19.185 38.371 2.34395 508.3 13.0 12.8 5.7 10 2 0 4 19.874 39.747 2.26589 3194.8 81.6 80.1 5.7 11 2 1 1 20.377 40.754 2.21221 154.6 3.9 3.9 5.7 12 2 0 5 22.183 44.367 2.04008 586.0 15.0 14.6 5.7 13 1 1 6 23.474 46.948 1.93376 40.5 1.0 1.0 5.7 14 1 0 7 23.88 47.76 1.90275 534.5 13.7 13.3 5.7 15 3 0 3 25.031 50.062 1.82052 1236.3 31.6 30.6 5.7 16 2 1 5 26.077 52.155 1.75228 149.5 3.8 3.7 5.8 17 2 2 0 26.758 53.515 1.7109 1555.2 39.7 38.4 5.8 18 1 0 8 27.196 54.392 1.68538 48.6 1.2 1.2 5.8 19 2 0 7 27.594 55.188 1.66294 288.2 7.4 7.1 5.8 20 3 1 1 28.151 56.301 1.63267 280.9 7.2 6.9 5.8 21 2 2 3 28.637 57.275 1.60721 217.8 5.6 5.3 5.8 22 3 1 2 28.766 57.532 1.60063 136.9 3.5 3.4 5.8 23 2 0 8 30.628 61.257 1.51194 429.3 11.0 10.5 5.8 24 3 0 6 30.658 61.317 1.51059 62.9 1.6 1.5 5.8 25 2 1 7 30.998 61.996 1.49567 611.6 15.6 14.9 5.8 26 4 0 1 31.517 63.033 1.47353 257.2 6.6 6.3 5.9 27 4 0 2 32.092 64.184 1.44985 270.6 6.9 6.6 5.9 28 1 1 9 32.813 65.627 1.42143 165.2 4.2 4.0 5.9 29 3 1 5 32.871 65.743 1.4192 51.4 1.3 1.2 5.9 30 2 2 6 33.876 67.752 1.38192 1020.0 26.1 24.6 5.9 31 4 0 4 34.343 68.686 1.36539 491.9 12.6 11.9 5.9 32 3 2 1 34.691 69.383 1.35338 226.6 5.8 5.5 5.9 33 4 0 5 35.986 71.972 1.31092 176.9 4.5 4.2 5.9 34 3 1 7 37.262 74.524 1.27222 180.3 4.6 4.3 6.0 35 2 0 10 37.319 74.639 1.27055 421.7 10.8 10.1 6.0 36 1 0 11 38.049 76.098 1.24977 46.0 1.2 1.1 6.0 37 4 1 3 38.158 76.316 1.24674 535.9 13.7 12.7 6.0 38 3 0 9 38.939 77.879 1.22559 69.0 1.8 1.6 6.0 39 4 0 7 40.237 80.474 1.19247 47.7 1.2 1.1 6.0 40 2 0 11 41.008 82.015 1.17392 210.6 5.4 4.9 6.1 41 0 0 12 41.09 82.181 1.17198 57.2 1.5 1.3 6.1 42 2 2 9 41.882 83.764 1.15381 103.0 2.6 2.4 6.1 43 4 0 8 42.835 85.67 1.13295 119.3 3.0 2.8 6.1 44 3 2 7 43.161 86.322 1.12605 157.5 4.0 3.7 6.1 45 4 2 1 43.622 87.244 1.11651 151.1 3.9 3.5 6.2 46 2 1 11 43.924 87.848 1.11039 52.3 1.3 1.2 6.2 47 3 3 3 44.03 88.059 1.10827 158.5 4.0 3.7 6.2 48 4 2 2 44.138 88.276 1.1061 255.6 6.5 5.9 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) |