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 *** *********************** SPODUMENE 7, beta, II, syn, DF LiAl[Si(2)O(6)] Tetragonal P 4(3)2(1)2 Z = 4 R =0.0483 NR =572 7 .7 .1993 Ref.Str.: Clarke P.T., Spink J.M. (1969) * Z. Kristallogr., 130, 420-426 Reserv: B(ij) see in original. S.O.L. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 7.534 alpha = 90.0 b = 7.534 beta = 90.0 c = 9.158 gamma = 90.0 Unit cell volume (cub. angs.) = 519.82 Molar volume ( cub.cm/mol.) = 78.28 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.3322 0.1223 0.2388 0.0 Si = 0.67, Al = 0.33 2 0.4174 0.4174 0.0 0.0 Si = 0.67, Al = 0.33 3 0.4426 0.1216 0.3947 0.0 O = 1.00 4 0.1243 0.1153 0.3001 0.0 O = 1.00 5 0.3654 0.3048 0.1468 0.0 O = 1.00 6 0.0826 0.1982 0.4944 0.0 Li = 0.5 , Li = 0.0 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.3322 0.1223 0.2388 2 2 0.4174 0.4174 0.0 3 3 0.4426 0.1216 0.3947 4 4 0.1243 0.1153 0.3001 5 5 0.3654 0.3048 0.1468 6 6 0.0826 0.1982 0.4944 7 1 0.1223 0.3322 0.7612 8 3 0.1216 0.4426 0.6053 9 4 0.1153 0.1243 0.6999 10 5 0.3048 0.3654 0.8532 11 6 0.1982 0.0826 0.5056 12 1 0.3777 0.8322 0.9888 13 1 0.6678 0.8777 0.7388 14 1 0.6223 0.1678 0.4888 15 2 0.0826 0.9174 0.75 16 2 0.5826 0.5826 0.5 17 2 0.9174 0.0826 0.25 18 3 0.3784 0.9426 0.1447 19 3 0.5574 0.8784 0.8947 20 3 0.6216 0.0574 0.6447 21 4 0.3847 0.6243 0.0501 22 4 0.8757 0.8847 0.8001 23 4 0.6153 0.3757 0.5501 24 5 0.1952 0.8654 0.8968 25 5 0.6346 0.6952 0.6468 26 5 0.8048 0.1346 0.3968 27 6 0.3018 0.5826 0.2444 28 6 0.9174 0.8018 0.9944 29 6 0.6982 0.4174 0.7444 30 1 0.1678 0.6223 0.5112 31 1 0.8777 0.6678 0.2612 32 1 0.8322 0.3777 0.0112 33 3 0.0574 0.6216 0.3553 34 3 0.8784 0.5574 0.1053 35 3 0.9426 0.3784 0.8553 36 4 0.3757 0.6153 0.4499 37 4 0.8847 0.8757 0.1999 38 4 0.6243 0.3847 0.9499 39 5 0.1346 0.8048 0.6032 40 5 0.6952 0.6346 0.3532 41 5 0.8654 0.1952 0.1032 42 6 0.4174 0.6982 0.2556 43 6 0.8018 0.9174 0.0056 44 6 0.5826 0.3018 0.7556 X-ray density (g/cm cub.) = 2.38 MU (1/cm) = 74.447 Mass attenuation coefficient (cm**2/g) = 31.317 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Si ,Al 2.316 4 1.6524 3 1.6647 4 1.6318 5 1.6422 3 2 Si ,Al 2.316 4 1.6372 5 1.6372 5 1.6435 4 1.6435 4 3 O 3.264 6 2.5502 4 2.7198 5 2.7008 3 2.7008 3 2.7172 4 2.7306 5 4 O 3.264 6 2.5502 3 2.7035 5 2.7172 3 2.569 5 2.7128 4 2.7237 5 5 O 3.264 6 2.7198 3 2.7035 4 2.7652 5 2.7306 3 2.569 4 2.7237 4 6 Li ,Li 2.448 4 1.9118 4 2.1233 3 1.978 4 2.3257 5 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 7.608 15.216 0.086 111.15 8 12.5 51.6 2 1 1 0 8.314 16.627 0.094 92.72 4 9.4 12.1 3 1 1 1 9.629 19.259 0.109 68.56 8 32.8 217.8 4 1 0 2 11.353 22.706 0.128 48.72 8 71.1 729.6 5 2 0 0 11.799 23.598 0.133 44.95 4 1.0 0.1 6 2 0 1 12.774 25.548 0.144 38.05 8 147.0 2432.9 7 1 1 2 12.816 25.632 0.144 37.79 8 64.8 469.8 8 2 1 0 13.216 26.431 0.148 35.41 8 6.4 4.4 9 2 1 1 14.099 28.198 0.158 30.87 16 38.5 271.2 10 2 0 2 15.354 30.708 0.172 25.73 8 3.3 0.8 11 1 0 3 15.799 31.597 0.177 24.19 8 11.6 9.6 12 2 1 2 16.489 32.979 0.184 22.05 16 6.7 5.9 13 2 2 0 16.809 33.618 0.188 21.15 4 12.0 4.5 14 1 1 3 16.907 33.814 0.189 20.89 8 27.6 47.1 15 2 2 1 17.528 35.055 0.195 19.31 8 3.2 0.6 16 3 0 1 18.545 37.089 0.206 17.06 8 7.7 3.0 17 3 1 0 18.863 37.727 0.21 16.43 8 5.3 1.4 18 2 0 3 18.952 37.905 0.211 16.26 8 0.5 0.0 19 3 1 1 19.516 39.033 0.217 15.24 16 15.0 20.3 20 2 2 2 19.545 39.09 0.217 15.19 8 47.1 99.7 21 0 0 4 19.66 39.32 0.218 15.0 2 55.8 34.6 22 2 1 3 19.907 39.814 0.221 14.59 16 31.4 85.3 23 3 0 2 20.476 40.953 0.227 13.7 8 9.3 3.5 24 1 0 4 20.587 41.174 0.228 13.53 8 31.4 39.6 25 3 1 2 21.374 42.748 0.237 12.44 16 32.2 76.3 26 1 1 4 21.481 42.962 0.238 12.31 8 27.3 27.2 27 3 2 0 21.631 43.263 0.239 12.11 8 13.5 6.6 28 3 2 1 22.216 44.433 0.245 11.41 16 5.7 2.2 29 2 2 3 22.569 45.137 0.249 11.01 8 9.6 3.0 30 2 0 4 23.185 46.371 0.256 10.36 8 2.8 0.2 31 3 0 3 23.402 46.803 0.258 10.14 8 72.0 155.8 32 3 2 2 23.904 47.808 0.263 9.67 16 38.4 84.5 33 2 1 4 24.002 48.004 0.264 9.58 16 29.5 49.5 34 4 0 0 24.14 48.279 0.265 9.45 4 136.3 260.0 35 3 1 3 24.213 48.425 0.266 9.39 16 61.8 212.4 36 4 0 1 24.678 49.356 0.271 8.99 8 0.8 0.0 37 4 1 0 24.932 49.865 0.274 8.78 8 18.0 8.5 38 4 1 1 25.459 50.917 0.279 8.38 16 7.3 2.6 39 1 0 5 25.645 51.291 0.281 8.24 8 8.8 1.9 40 3 3 0 25.707 51.414 0.282 8.19 4 3.6 0.2 41 3 3 1 26.222 52.444 0.287 7.83 8 10.7 2.6 42 4 0 2 26.245 52.49 0.287 7.82 8 35.2 28.6 43 2 2 4 26.336 52.673 0.288 7.75 8 1.5 0.1 44 1 1 5 26.405 52.81 0.289 7.71 8 15.0 5.1 45 3 2 3 26.534 53.067 0.29 7.62 16 15.9 11.4 46 4 1 2 26.992 53.985 0.295 7.33 16 33.1 47.5 47 3 0 4 27.082 54.165 0.296 7.28 8 19.3 8.0 48 4 2 0 27.209 54.417 0.297 7.2 8 7.5 1.2 49 4 2 1 27.704 55.408 0.302 6.91 16 42.6 74.3 50 3 3 2 27.726 55.452 0.302 6.9 8 23.3 11.0 51 3 1 4 27.814 55.629 0.303 6.85 16 35.7 51.6 52 2 0 5 27.88 55.761 0.304 6.81 8 73.2 108.0 53 2 1 5 28.599 57.198 0.311 6.43 16 24.2 22.2 54 4 0 3 28.721 57.442 0.312 6.37 8 8.6 1.4 55 4 2 2 29.156 58.313 0.316 6.16 16 5.5 1.1 56 4 1 3 29.426 58.852 0.319 6.03 16 8.6 2.6 57 3 2 4 29.939 59.879 0.324 5.8 16 48.0 79.1 58 3 3 3 30.121 60.241 0.326 5.72 8 45.1 34.4 59 2 2 5 30.689 61.378 0.331 5.49 8 5.8 0.5 60 4 3 0 30.744 61.488 0.332 5.47 8 12.0 2.3 61 1 0 6 30.992 61.983 0.334 5.37 8 32.9 17.2 62 4 3 1 31.203 62.407 0.336 5.29 16 16.8 8.9 63 5 0 1 31.203 62.407 0.336 5.29 8 5.4 0.5 64 3 0 5 31.367 62.734 0.338 5.23 8 54.8 46.5 65 5 1 0 31.421 62.843 0.338 5.21 8 18.7 5.4 66 4 2 3 31.483 62.965 0.339 5.19 16 17.7 9.7 67 1 1 6 31.666 63.332 0.341 5.12 8 10.0 1.5 68 5 1 1 31.875 63.75 0.343 5.05 16 37.3 41.7 69 4 0 4 31.976 63.953 0.344 5.01 8 48.6 35.0 70 3 1 5 32.037 64.074 0.344 4.99 16 32.5 31.2 71 4 3 2 32.559 65.118 0.349 4.82 16 13.5 5.2 72 5 0 2 32.559 65.118 0.349 4.82 8 85.8 105.2 73 4 1 4 32.639 65.278 0.35 4.8 16 10.2 2.9 74 2 0 6 32.991 65.983 0.353 4.69 8 5.1 0.4 75 5 1 2 33.216 66.432 0.356 4.62 16 59.0 95.1 76 3 3 4 33.295 66.59 0.356 4.6 8 61.0 50.6 77 5 2 0 33.407 66.814 0.357 4.56 8 9.1 1.1 78 2 1 6 33.644 67.288 0.36 4.5 16 22.5 13.4 79 5 2 1 33.846 67.693 0.362 4.44 16 51.5 69.6 80 3 2 5 34.003 68.007 0.363 4.4 16 33.8 29.7 81 4 2 4 34.588 69.176 0.368 4.25 16 13.9 4.8 82 4 3 3 34.756 69.513 0.37 4.2 16 49.9 61.9 83 5 0 3 34.756 69.513 0.37 4.2 8 35.6 15.7 84 5 2 2 35.149 70.298 0.374 4.11 16 8.0 1.6 85 4 4 0 35.335 70.671 0.375 4.07 4 52.3 16.4 86 5 1 3 35.393 70.786 0.376 4.05 16 36.7 32.3 87 2 2 6 35.566 71.132 0.378 4.01 8 104.1 128.7 88 4 4 1 35.764 71.527 0.379 3.97 8 11.8 1.6 89 4 0 5 35.917 71.834 0.381 3.94 8 2.0 0.0 90 3 0 6 36.197 72.393 0.383 3.88 8 9.0 0.9 91 4 1 5 36.545 73.09 0.387 3.81 16 17.0 6.5 92 5 3 0 36.595 73.191 0.387 3.8 8 0.1 0.0 93 1 0 7 36.697 73.394 0.388 3.78 8 17.3 3.4 94 3 1 6 36.823 73.646 0.389 3.75 16 6.2 0.9 95 5 3 1 37.018 74.036 0.391 3.72 16 22.4 11.1 96 4 4 2 37.037 74.073 0.391 3.71 8 12.6 1.7 97 3 3 5 37.169 74.338 0.392 3.69 8 21.3 5.0 98 5 2 3 37.276 74.551 0.393 3.67 16 48.9 51.9 99 1 1 7 37.32 74.64 0.394 3.66 8 15.4 2.6 100 4 3 4 37.733 75.466 0.397 3.59 16 8.0 1.4 101 5 0 4 37.733 75.466 0.397 3.59 8 14.6 2.3 102 6 0 0 37.839 75.678 0.398 3.57 4 7.6 0.3 103 6 0 1 38.256 76.513 0.402 3.5 8 46.3 22.2 104 5 3 2 38.275 76.55 0.402 3.5 16 48.0 47.8 105 5 1 4 38.35 76.7 0.403 3.49 16 39.4 32.0 106 4 2 5 38.406 76.812 0.403 3.48 16 66.7 91.6 107 6 1 0 38.455 76.911 0.404 3.47 8 49.7 25.4 108 2 0 7 38.555 77.11 0.405 3.46 8 68.7 48.3 109 3 2 6 38.679 77.358 0.406 3.44 16 30.7 19.2 110 6 1 1 38.871 77.742 0.407 3.41 16 31.8 20.4 111 4 4 3 39.124 78.249 0.41 3.37 8 8.9 0.8 112 2 1 7 39.168 78.336 0.41 3.37 16 38.1 29.0 113 6 0 2 39.501 79.002 0.413 3.32 8 5.9 0.3 114 6 1 2 40.11 80.22 0.418 3.24 16 24.0 11.1 115 5 2 4 40.184 80.367 0.419 3.23 16 45.5 39.6 116 6 2 0 40.288 80.575 0.42 3.22 8 14.9 2.1 117 5 3 3 40.343 80.686 0.42 3.21 16 52.3 52.1 118 4 0 6 40.509 81.017 0.422 3.19 8 25.5 6.1 119 6 2 1 40.698 81.396 0.423 3.17 16 11.0 2.3 120 5 4 0 40.894 81.788 0.425 3.15 8 36.1 12.1 121 2 2 7 40.992 81.984 0.426 3.14 8 8.7 0.7 122 4 1 6 41.114 82.228 0.427 3.13 16 6.2 0.7 123 5 4 1 41.303 82.606 0.428 3.11 16 11.6 2.5 124 4 3 5 41.45 82.899 0.43 3.09 16 22.1 9.0 125 5 0 5 41.45 82.899 0.43 3.09 8 12.0 1.3 126 6 0 3 41.553 83.106 0.431 3.08 8 4.8 0.2 127 3 0 7 41.596 83.192 0.431 3.08 8 37.6 12.9 128 3 3 6 41.718 83.435 0.432 3.06 8 15.4 2.2 129 6 2 2 41.924 83.849 0.434 3.05 16 5.0 0.4 130 4 4 4 41.997 83.995 0.434 3.04 8 44.0 17.4 131 5 1 5 42.052 84.105 0.435 3.03 16 19.9 7.1 132 6 1 3 42.156 84.311 0.436 3.02 16 16.0 4.6 133 3 1 7 42.198 84.397 0.436 3.02 16 20.7 7.6 134 0 0 8 42.29 84.58 0.437 3.01 2 83.6 15.6 135 5 4 2 42.526 85.052 0.439 2.99 16 55.7 55.1 136 1 0 8 42.891 85.782 0.442 2.96 8 1.1 0.0 137 4 2 6 42.921 85.842 0.442 2.96 16 4.7 0.4 138 5 3 4 43.2 86.399 0.444 2.94 16 8.3 1.2 139 6 3 0 43.303 86.605 0.445 2.93 8 42.0 15.3 140 1 1 8 43.491 86.982 0.447 2.92 8 9.7 0.8 141 6 3 1 43.708 87.417 0.449 2.9 16 38.8 25.9 142 5 2 5 43.854 87.708 0.45 2.89 16 19.0 6.2 143 6 2 3 43.957 87.913 0.451 2.89 16 17.0 4.9 144 3 2 7 43.999 87.999 0.451 2.88 16 32.4 17.9 145 6 0 4 44.399 88.797 0.454 2.86 8 7.5 0.5 146 5 4 3 44.556 89.112 0.455 2.85 16 23.7 9.5 147 2 0 8 44.689 89.379 0.456 2.84 8 1.3 0.0 148 6 3 2 44.925 89.85 0.458 2.83 16 19.7 6.5 149 6 1 4 44.998 89.995 0.459 2.83 16 20.1 6.8 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 7.608 15.216 5.81818 51.6 2.1 2.1 5.6 2 1 1 1 9.629 19.259 4.60489 217.8 9.0 9.0 5.6 3 1 0 2 11.353 22.706 3.91297 729.6 30.0 30.1 5.6 4 2 0 1 12.774 25.548 3.48379 2432.9 100.0 100.0 5.6 5 1 1 2 12.816 25.632 3.47254 469.8 19.3 19.3 5.6 6 2 1 1 14.099 28.198 3.16209 271.2 11.1 11.1 5.6 7 1 1 3 16.907 33.814 2.64864 47.1 1.9 1.9 5.7 8 2 2 2 19.545 39.09 2.30244 99.7 4.1 4.1 5.7 9 0 0 4 19.66 39.32 2.2895 34.6 1.4 1.4 5.7 10 2 1 3 19.907 39.814 2.26224 85.3 3.5 3.5 5.7 11 1 0 4 20.587 41.174 2.19058 39.6 1.6 1.6 5.7 12 3 1 2 21.374 42.748 2.1135 76.3 3.1 3.1 5.7 13 1 1 4 21.481 42.962 2.10347 27.2 1.1 1.1 5.7 14 3 0 3 23.402 46.803 1.93939 155.8 6.4 6.3 5.7 15 3 2 2 23.904 47.808 1.90098 84.5 3.5 3.4 5.7 16 2 1 4 24.002 48.004 1.89367 49.5 2.0 2.0 5.7 17 4 0 0 24.14 48.279 1.8835 260.0 10.7 10.5 5.7 18 3 1 3 24.213 48.425 1.87816 212.4 8.7 8.5 5.7 19 4 0 2 26.245 52.49 1.74189 31.3 1.3 1.3 5.8 20 4 1 2 26.992 53.985 1.69713 47.5 2.0 1.9 5.8 21 4 2 1 27.704 55.408 1.65685 85.3 3.5 3.4 5.8 22 3 1 4 27.814 55.629 1.65081 51.6 2.1 2.1 5.8 23 2 0 5 27.88 55.761 1.64721 108.0 4.4 4.3 5.8 24 3 2 4 29.939 59.879 1.54339 79.1 3.3 3.1 5.8 25 3 3 3 30.121 60.241 1.53496 34.4 1.4 1.4 5.8 26 3 0 5 31.367 62.734 1.47983 46.5 1.9 1.8 5.9 27 5 1 1 31.875 63.75 1.45868 41.7 1.7 1.6 5.9 28 4 0 4 31.976 63.953 1.45454 35.0 1.4 1.4 5.9 29 3 1 5 32.037 64.074 1.45208 31.2 1.3 1.2 5.9 30 5 0 2 32.559 65.118 1.4313 110.4 4.5 4.3 5.9 31 5 1 2 33.216 66.432 1.40615 95.1 3.9 3.7 5.9 32 3 3 4 33.295 66.59 1.40318 50.6 2.1 2.0 5.9 33 5 2 1 33.846 67.693 1.38298 69.6 2.9 2.7 5.9 34 3 2 5 34.003 68.007 1.37736 29.7 1.2 1.2 5.9 35 4 3 3 34.756 69.513 1.35116 77.6 3.2 3.0 5.9 36 5 1 3 35.393 70.786 1.32994 32.3 1.3 1.3 5.9 37 2 2 6 35.566 71.132 1.32432 128.7 5.3 5.0 5.9 38 5 2 3 37.276 74.551 1.27183 51.9 2.1 2.0 6.0 39 5 3 2 38.275 76.55 1.24351 70.0 2.9 2.7 6.0 40 5 1 4 38.35 76.7 1.24146 32.0 1.3 1.2 6.0 41 4 2 5 38.406 76.812 1.23993 91.6 3.8 3.5 6.0 42 6 1 0 38.455 76.911 1.23858 25.4 1.0 1.0 6.0 43 2 0 7 38.555 77.11 1.23587 48.3 2.0 1.9 6.0 44 2 1 7 39.168 78.336 1.21957 29.0 1.2 1.1 6.0 45 5 2 4 40.184 80.367 1.19379 39.6 1.6 1.5 6.0 46 5 3 3 40.343 80.686 1.18988 52.1 2.1 2.0 6.1 47 5 4 2 42.526 85.052 1.13959 55.1 2.3 2.1 6.1 48 6 3 1 43.708 87.417 1.11475 25.9 1.1 1.0 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) |