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 *** *********************** CHLORALUMINITE 1, t-chloraluminite, f-chloraluminite AlCl(3).6H(2)O Hexagonal R 3(-)c Z = 6 R3(-)c 23 .4 .1993 Ref.Str.: Wyckoff R.W.G. (1965) * Crystal Structures, 3 Reserv: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 11.76 alpha = 90.0 b = 11.76 beta = 90.0 c = 11.824 gamma = 120.0 Unit cell volume (cub. angs.) = 1416.15 Molar volume ( cub.cm/mol.) = 142.17 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 Al = 1.00 2 0.26 0.0 0.25 0.0 Cl = 1.00 3 0.12 0.14 0.1 0.0 H(2)O = 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 0.26 0.0 0.25 3 3 0.12 0.14 0.1 4 2 0.0 0.26 0.25 5 2 0.74 0.74 0.25 6 3 0.86 0.98 0.1 7 3 0.02 0.88 0.1 8 1 0.6667 0.3333 0.3333 9 1 0.3333 0.6667 0.6667 10 2 0.6667 0.5933 0.5833 11 2 0.0733 0.4067 0.9167 12 3 0.5267 0.3133 0.4333 13 3 0.3533 0.5467 0.7667 14 2 0.4067 0.0733 0.5833 15 2 0.5933 0.6667 0.9167 16 2 0.9267 0.3333 0.5833 17 2 0.3333 0.9266 0.9167 18 3 0.6867 0.2133 0.4333 19 3 0.4533 0.8067 0.7667 20 3 0.7867 0.4733 0.4333 21 3 0.1933 0.6467 0.7667 22 1 0.0 0.0 0.5 23 2 0.26 0.26 0.75 24 3 0.12 0.98 0.6 25 2 0.0 0.74 0.75 26 2 0.74 0.0 0.75 27 3 0.86 0.88 0.6 28 3 0.02 0.14 0.6 29 1 0.6667 0.3333 0.8333 30 1 0.3333 0.6667 0.1667 31 2 0.6667 0.0733 0.0833 32 2 0.0733 0.6667 0.4167 33 3 0.5267 0.2133 0.9333 34 3 0.3533 0.8067 0.2667 35 2 0.4067 0.3333 0.0833 36 2 0.5933 0.9267 0.4167 37 2 0.9267 0.5933 0.0833 38 2 0.3333 0.4067 0.4167 39 3 0.6867 0.4733 0.9333 40 3 0.4533 0.6467 0.2667 41 3 0.7867 0.3133 0.9333 42 3 0.1933 0.5467 0.2667 43 3 0.88 0.86 0.9 44 3 0.14 0.02 0.9 45 3 0.98 0.12 0.9 46 3 0.4733 0.6867 0.5667 47 3 0.6467 0.4533 0.2333 48 3 0.3133 0.7867 0.5667 49 3 0.5467 0.1933 0.2333 50 3 0.2133 0.5267 0.5667 51 3 0.8067 0.3533 0.2333 52 3 0.88 0.02 0.4 53 3 0.14 0.12 0.4 54 3 0.98 0.86 0.4 55 3 0.4733 0.7867 0.0667 56 3 0.6467 0.1933 0.7333 57 3 0.3133 0.5267 0.0667 58 3 0.5467 0.3533 0.7333 59 3 0.2133 0.6867 0.0667 60 3 0.8067 0.4533 0.7333 X-ray density (g/cm cub.) = 1.7 MU (1/cm) = 97.257 Mass attenuation coefficient (cm**2/g) = 57.277 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Al 2.856 6 1.9434 3 1.9434 3 1.9435 3 1.9434 3 1.9434 3 1.9435 3 2 Cl 4.344 12 3.3582 3 3.0199 3 4.0688 3 4.2149 2 4.215 2 3.9323 2 2.9846 3 3.9324 2 2.9848 3 3.0199 3 3.3583 3 4.0688 3 3 H(2)O 3.972 10 3.3582 2 3.0199 2 2.6714 3 2.6714 3 2.9847 2 3.8868 3 2.8232 3 2.8234 3 3.5705 3 3.9577 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 7.527 15.055 0.085 113.59 6 78.6 210.1 2 1 0 -2 8.665 17.329 0.098 85.18 6 54.1 74.7 3 2 0 2 11.516 23.032 0.13 47.29 6 151.6 325.1 4 2 1 1 12.148 24.297 0.137 42.28 12 110.7 309.9 5 3 0 0 13.115 26.229 0.147 35.99 6 131.9 187.3 6 1 1 3 13.608 27.216 0.153 33.29 12 208.7 867.7 7 2 1 -2 13.815 27.63 0.155 32.24 12 148.8 427.3 8 2 2 0 15.189 30.378 0.17 26.33 6 104.1 85.3 9 1 0 4 15.744 31.488 0.176 24.37 6 13.5 1.3 10 3 1 -1 16.282 32.565 0.182 22.67 12 71.0 68.4 11 2 0 -4 17.536 35.072 0.196 19.29 6 53.5 16.5 12 3 1 2 17.591 35.183 0.196 19.16 12 91.4 95.9 13 2 2 3 19.078 38.157 0.212 16.03 12 87.7 73.7 14 2 1 4 19.181 38.362 0.213 15.84 12 8.4 0.7 15 4 0 -2 19.232 38.464 0.214 15.75 6 116.4 63.8 16 3 2 1 19.636 39.273 0.218 15.04 12 240.1 518.6 17 4 1 0 20.279 40.558 0.225 14.0 12 37.7 11.9 18 3 2 -2 20.762 41.524 0.23 13.28 12 124.7 123.7 19 3 1 -4 22.159 44.319 0.245 11.47 12 201.0 277.4 20 2 1 -5 22.475 44.95 0.248 11.11 12 122.1 99.1 21 0 0 6 23.009 46.018 0.254 10.54 2 284.7 85.2 22 3 3 0 23.141 46.283 0.255 10.4 6 48.4 7.3 23 4 1 -3 23.447 46.894 0.258 10.1 12 94.0 53.4 24 4 1 3 23.447 46.894 0.258 10.1 12 84.0 42.7 25 4 0 4 23.533 47.067 0.259 10.02 6 257.2 198.2 26 5 0 2 23.577 47.154 0.26 9.97 6 29.9 2.7 27 4 2 -1 23.921 47.842 0.263 9.65 12 0.3 0.0 28 1 1 6 24.346 48.691 0.268 9.27 12 64.8 23.3 29 3 2 4 24.849 49.698 0.273 8.85 12 28.3 4.3 30 4 2 2 24.891 49.781 0.273 8.82 12 76.6 31.0 31 3 1 5 25.139 50.277 0.276 8.62 12 9.3 0.5 32 5 1 1 25.221 50.443 0.277 8.56 12 95.8 47.0 33 3 3 3 26.035 52.069 0.285 7.96 12 3.9 0.1 34 5 1 -2 26.155 52.31 0.286 7.88 12 163.8 126.4 35 3 0 -6 26.869 53.739 0.293 7.41 6 29.8 2.0 36 3 0 6 26.869 53.739 0.293 7.41 6 9.4 0.2 37 6 0 0 26.988 53.975 0.295 7.33 6 51.5 5.8 38 5 0 -4 27.339 54.678 0.298 7.12 6 112.0 26.7 39 3 2 -5 27.61 55.22 0.301 6.96 12 130.7 71.2 40 4 3 1 27.687 55.375 0.302 6.92 12 34.5 4.9 41 2 2 6 28.071 56.141 0.305 6.71 12 152.1 92.8 42 5 2 0 28.185 56.371 0.307 6.65 12 10.4 0.4 43 4 2 -4 28.527 57.054 0.31 6.47 12 32.3 4.0 44 4 3 -2 28.565 57.129 0.31 6.45 12 51.4 10.2 45 5 1 4 29.684 59.367 0.321 5.91 12 51.9 9.5 46 2 1 7 29.867 59.734 0.323 5.83 12 61.2 13.1 47 6 1 -1 30.014 60.029 0.325 5.77 12 115.0 45.7 48 5 2 -3 30.741 61.483 0.332 5.47 12 136.4 60.9 49 5 2 3 30.741 61.483 0.332 5.47 12 108.2 38.3 50 6 1 2 30.85 61.699 0.333 5.43 12 91.9 27.4 51 4 2 5 31.065 62.13 0.335 5.34 12 51.0 8.3 52 4 1 -6 31.494 62.988 0.339 5.18 12 23.5 1.7 53 4 1 6 31.494 62.988 0.339 5.18 12 67.0 13.9 54 4 4 0 31.601 63.202 0.34 5.15 6 182.0 51.0 55 1 0 -8 31.778 63.555 0.342 5.08 6 124.5 23.6 56 4 3 4 31.92 63.839 0.343 5.03 12 151.9 69.5 57 3 1 -7 32.096 64.191 0.345 4.97 12 68.7 14.0 58 5 1 -5 32.166 64.333 0.346 4.95 12 103.9 32.0 59 5 3 -1 32.237 64.474 0.346 4.93 12 17.8 0.9 60 2 0 8 32.866 65.731 0.352 4.73 6 12.7 0.2 61 5 3 2 33.04 66.08 0.354 4.67 12 15.7 0.7 62 7 0 -2 33.04 66.08 0.354 4.67 6 26.2 1.0 63 6 2 1 33.317 66.634 0.357 4.59 12 90.8 22.6 64 3 3 6 33.661 67.323 0.36 4.49 12 111.8 33.6 65 2 1 -8 33.936 67.871 0.362 4.42 12 15.5 0.6 66 4 4 3 34.005 68.009 0.363 4.4 12 15.9 0.7 67 6 1 -4 34.073 68.146 0.364 4.38 12 30.1 2.4 68 6 2 -2 34.107 68.214 0.364 4.37 12 98.3 25.3 69 3 2 7 34.243 68.486 0.365 4.33 12 199.9 103.6 70 4 3 -5 34.312 68.623 0.366 4.32 12 8.9 0.2 71 7 1 0 34.821 69.642 0.371 4.19 12 190.5 90.9 72 3 1 8 36.029 72.058 0.382 3.91 12 111.5 29.1 73 5 3 -4 36.163 72.326 0.383 3.89 12 76.3 13.5 74 7 0 4 36.163 72.326 0.383 3.89 6 71.6 6.0 75 6 1 5 36.396 72.791 0.385 3.84 12 112.5 29.1 76 5 4 1 36.462 72.925 0.386 3.82 12 35.5 2.9 77 6 0 -6 36.793 73.586 0.389 3.76 6 42.3 2.0 78 6 0 6 36.793 73.586 0.389 3.76 6 66.6 5.0 79 6 3 0 36.893 73.785 0.39 3.74 12 18.1 0.7 80 1 1 9 36.925 73.85 0.39 3.73 12 120.1 32.2 81 4 0 -8 37.057 74.114 0.391 3.71 6 148.1 24.3 82 7 1 -3 37.123 74.247 0.392 3.7 12 18.0 0.7 83 7 1 3 37.123 74.247 0.392 3.7 12 40.5 3.6 84 6 2 4 37.189 74.379 0.392 3.68 12 34.9 2.7 85 5 4 -2 37.222 74.445 0.393 3.68 12 16.5 0.6 86 4 2 -7 37.353 74.707 0.394 3.66 12 27.9 1.7 87 5 2 -6 37.813 75.626 0.398 3.58 12 76.1 12.4 88 5 2 6 37.813 75.626 0.398 3.58 12 81.0 14.0 89 3 2 -8 38.074 76.149 0.4 3.53 12 42.2 3.8 90 8 0 2 38.238 76.476 0.402 3.51 6 71.1 5.3 91 5 1 7 38.368 76.736 0.403 3.48 12 85.3 15.2 92 5 3 5 38.434 76.867 0.403 3.47 12 10.5 0.2 93 7 2 -1 38.499 76.998 0.404 3.46 12 38.0 3.0 94 6 3 -3 39.148 78.296 0.41 3.37 12 137.4 38.1 95 6 3 3 39.148 78.296 0.41 3.37 12 167.3 56.4 96 7 2 2 39.245 78.491 0.411 3.35 12 134.1 36.1 97 6 2 -5 39.439 78.879 0.412 3.33 12 99.3 19.7 98 2 2 9 39.955 79.91 0.417 3.26 12 15.7 0.5 99 5 0 8 40.084 80.168 0.418 3.24 6 88.3 7.6 100 5 4 4 40.213 80.426 0.419 3.23 12 70.0 9.5 101 4 3 7 40.374 80.747 0.42 3.21 12 26.7 1.4 102 8 1 1 40.503 81.005 0.422 3.19 12 12.5 0.3 103 4 4 6 40.823 81.646 0.424 3.16 12 87.0 14.3 104 5 5 0 40.92 81.839 0.425 3.15 6 65.2 4.0 105 1 0 10 40.983 81.965 0.426 3.14 6 77.3 5.6 106 4 2 8 41.079 82.158 0.427 3.13 12 1.5 0.0 107 8 0 -4 41.208 82.415 0.428 3.12 6 113.9 12.1 108 8 1 -2 41.24 82.48 0.428 3.11 12 36.9 2.5 109 6 4 -1 41.496 82.991 0.43 3.09 12 76.9 10.9 110 2 0 -10 41.973 83.947 0.434 3.04 6 116.6 12.4 111 5 1 -8 42.069 84.139 0.435 3.03 12 43.2 3.4 112 7 2 -4 42.198 84.395 0.436 3.02 12 58.3 6.1 113 6 4 2 42.23 84.459 0.436 3.02 12 100.0 18.1 114 6 1 -7 42.356 84.713 0.437 3.01 12 79.6 11.4 115 5 4 -5 42.42 84.841 0.438 3.0 12 0.7 0.0 116 7 3 1 42.484 84.969 0.438 3.0 12 76.6 10.5 117 9 0 0 42.898 85.796 0.442 2.96 6 76.4 5.2 118 4 1 -9 42.929 85.858 0.442 2.96 12 47.0 3.9 119 4 1 9 42.929 85.858 0.442 2.96 12 31.9 1.8 120 2 1 10 42.961 85.921 0.442 2.96 12 75.8 10.2 121 5 5 3 43.121 86.241 0.444 2.94 12 62.7 6.9 122 7 3 -2 43.216 86.432 0.444 2.94 12 10.0 0.2 123 7 1 -6 43.787 87.575 0.449 2.9 12 69.3 8.3 124 7 1 6 43.787 87.575 0.449 2.9 12 79.0 10.8 125 8 2 0 43.883 87.766 0.45 2.89 12 6.3 0.1 126 4 3 -8 44.041 88.082 0.451 2.88 12 108.7 20.4 127 8 1 4 44.168 88.337 0.452 2.87 12 15.2 0.4 128 5 3 -7 44.327 88.653 0.454 2.86 12 1.7 0.0 129 7 2 5 44.39 88.781 0.454 2.86 12 44.4 3.4 130 3 3 9 44.897 89.795 0.458 2.83 12 38.8 2.5 131 3 1 -10 44.929 89.858 0.458 2.83 12 49.1 4.1 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 0 7.527 15.055 5.88 210.1 24.2 24.4 5.6 2 1 0 2 8.665 17.329 5.11297 74.7 8.6 8.7 5.6 3 2 0 2 11.516 23.032 3.8583 325.1 37.5 37.6 5.6 4 2 1 1 12.148 24.297 3.66028 309.9 35.7 35.8 5.6 5 3 0 0 13.115 26.229 3.39482 187.3 21.6 21.6 5.6 6 1 1 3 13.608 27.216 3.2739 867.7 100.0 100.0 5.6 7 2 1 2 13.815 27.63 3.22584 427.3 49.2 49.2 5.6 8 2 2 0 15.189 30.378 2.94 85.3 9.8 9.8 5.6 9 3 1 1 16.282 32.565 2.74735 68.4 7.9 7.8 5.6 10 2 0 4 17.536 35.072 2.55649 16.5 1.9 1.9 5.7 11 3 1 2 17.591 35.183 2.5487 95.9 11.0 11.0 5.7 12 2 2 3 19.078 38.157 2.35658 73.7 8.5 8.4 5.7 13 4 0 2 19.232 38.464 2.33847 63.8 7.4 7.3 5.7 14 3 2 1 19.636 39.273 2.29215 518.6 59.8 59.1 5.7 15 4 1 0 20.279 40.558 2.22243 11.9 1.4 1.4 5.7 16 3 2 2 20.762 41.524 2.17293 123.7 14.3 14.1 5.7 17 3 1 4 22.159 44.319 2.04219 277.4 32.0 31.5 5.7 18 2 1 5 22.475 44.95 2.01494 99.1 11.4 11.2 5.7 19 0 0 6 23.009 46.018 1.97067 85.2 9.8 9.6 5.7 20 4 1 3 23.447 46.894 1.93588 96.1 11.1 10.9 5.7 21 4 0 4 23.533 47.067 1.92915 198.2 22.8 22.4 5.7 22 1 1 6 24.346 48.691 1.86852 23.3 2.7 2.6 5.7 23 4 2 2 24.891 49.781 1.83014 31.0 3.6 3.5 5.7 24 5 1 1 25.221 50.443 1.80768 47.0 5.4 5.3 5.8 25 5 1 2 26.155 52.31 1.74745 126.4 14.6 14.2 5.8 26 5 0 4 27.339 54.678 1.67725 26.7 3.1 3.0 5.8 27 3 2 5 27.61 55.22 1.66206 71.2 8.2 8.0 5.8 28 2 2 6 28.071 56.141 1.63695 92.8 10.7 10.4 5.8 29 4 3 2 28.565 57.129 1.61096 10.2 1.2 1.1 5.8 30 5 1 4 29.684 59.367 1.55546 9.5 1.1 1.1 5.8 31 2 1 7 29.867 59.734 1.54678 13.1 1.5 1.5 5.8 32 6 1 1 30.014 60.029 1.53989 45.7 5.3 5.1 5.8 33 5 2 3 30.741 61.483 1.50691 99.2 11.4 11.0 5.8 34 6 1 2 30.85 61.699 1.50215 27.4 3.2 3.0 5.8 35 4 1 6 31.494 62.988 1.47448 15.7 1.8 1.7 5.9 36 4 4 0 31.601 63.202 1.47 51.0 5.9 5.6 5.9 37 1 0 8 31.778 63.555 1.46268 23.6 2.7 2.6 5.9 38 4 3 4 31.92 63.839 1.45685 69.5 8.0 7.7 5.9 39 3 1 7 32.096 64.191 1.44971 14.0 1.6 1.5 5.9 40 5 1 5 32.166 64.333 1.44686 32.0 3.7 3.5 5.9 41 6 2 1 33.317 66.634 1.40236 22.6 2.6 2.5 5.9 42 3 3 6 33.661 67.323 1.38969 33.6 3.9 3.7 5.9 43 6 2 2 34.107 68.214 1.37368 25.3 2.9 2.8 5.9 44 3 2 7 34.243 68.486 1.36888 103.6 11.9 11.4 5.9 45 7 1 0 34.821 69.642 1.34896 90.9 10.5 10.0 5.9 46 3 1 8 36.029 72.058 1.30956 29.1 3.4 3.2 5.9 47 5 3 4 36.163 72.326 1.30537 19.5 2.2 2.1 5.9 48 6 1 5 36.396 72.791 1.29817 29.1 3.4 3.2 6.0 49 1 1 9 36.925 73.85 1.28216 32.2 3.7 3.5 6.0 50 4 0 8 37.057 74.114 1.27824 24.3 2.8 2.6 6.0 51 5 2 6 37.813 75.626 1.2564 26.4 3.0 2.9 6.0 52 5 1 7 38.368 76.736 1.24096 15.2 1.7 1.6 6.0 53 6 3 3 39.148 78.296 1.22009 94.5 10.9 10.2 6.0 54 7 2 2 39.245 78.491 1.21756 36.1 4.2 3.9 6.0 55 6 2 5 39.439 78.879 1.21254 19.7 2.3 2.1 6.0 56 5 4 4 40.213 80.426 1.19306 9.5 1.1 1.0 6.0 57 4 4 6 40.823 81.646 1.17829 14.3 1.6 1.5 6.1 58 8 0 4 41.208 82.415 1.16923 12.1 1.4 1.3 6.1 59 6 4 1 41.496 82.991 1.16258 10.9 1.3 1.2 6.1 60 2 0 10 41.973 83.947 1.15176 12.4 1.4 1.3 6.1 61 6 4 2 42.23 84.459 1.14608 18.1 2.1 1.9 6.1 62 6 1 7 42.356 84.713 1.14329 11.4 1.3 1.2 6.1 63 7 3 1 42.484 84.969 1.1405 10.5 1.2 1.1 6.1 64 2 1 10 42.961 85.921 1.13028 10.2 1.2 1.1 6.1 65 7 1 6 43.787 87.575 1.11315 19.1 2.2 2.0 6.2 66 4 3 8 44.041 88.082 1.10804 20.4 2.3 2.1 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) |