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 *** *********************** POLLUCITE 7, analogue CsFeSi(2)O(6) Cubic I a3d Z = 16 Ia3d 6 .2 .1906 Ref.Str.: Harris L.A., Clark G.W., Yakel H.L. (1963) * Amer. Mineral., 48, 100-109 Reserv: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 13.66 alpha = 90.0 b = 13.66 beta = 90.0 c = 13.66 gamma = 90.0 Unit cell volume (cub. angs.) = 2548.9 Molar volume ( cub.cm/mol.) = 95.96 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.661 0.589 0.125 0.0 Si = 0.67, Fe = 0.33 2 0.125 0.125 0.125 0.0 Cs = 1.00 3 0.111 0.131 0.722 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.661 0.589 0.125 2 2 0.125 0.125 0.125 3 3 0.111 0.131 0.722 4 1 0.339 0.411 0.875 5 2 0.875 0.875 0.875 6 3 0.889 0.869 0.278 7 1 0.161 0.911 0.875 8 1 0.839 0.411 0.625 9 1 0.339 0.089 0.375 10 2 0.625 0.375 0.875 11 2 0.375 0.875 0.625 12 2 0.875 0.625 0.375 13 3 0.619 0.361 0.472 14 3 0.389 0.869 0.222 15 3 0.881 0.639 0.972 16 1 0.339 0.589 0.625 17 1 0.161 0.589 0.375 18 1 0.161 0.411 0.125 19 2 0.875 0.125 0.625 20 2 0.625 0.125 0.375 21 2 0.625 0.875 0.125 22 3 0.881 0.139 0.028 23 3 0.611 0.131 0.778 24 3 0.619 0.861 0.528 25 3 0.889 0.131 0.222 26 1 0.661 0.411 0.375 27 2 0.125 0.875 0.375 28 3 0.111 0.869 0.778 29 1 0.839 0.911 0.375 30 1 0.661 0.089 0.875 31 2 0.375 0.375 0.375 32 2 0.125 0.625 0.875 33 3 0.381 0.361 0.972 34 3 0.611 0.869 0.722 35 3 0.119 0.639 0.472 36 1 0.839 0.589 0.875 37 2 0.375 0.125 0.875 38 3 0.119 0.139 0.528 39 3 0.389 0.131 0.278 40 3 0.381 0.861 0.028 41 3 0.389 0.369 0.778 42 1 0.161 0.089 0.625 43 2 0.625 0.625 0.625 44 3 0.611 0.631 0.222 45 3 0.111 0.631 0.278 46 1 0.339 0.911 0.125 47 2 0.875 0.375 0.125 48 3 0.889 0.369 0.722 49 3 0.611 0.369 0.278 50 1 0.839 0.089 0.125 51 2 0.375 0.625 0.125 52 3 0.389 0.631 0.722 53 3 0.889 0.631 0.778 54 1 0.661 0.911 0.625 55 2 0.125 0.375 0.625 56 3 0.111 0.369 0.222 57 1 0.589 0.125 0.661 58 1 0.125 0.661 0.589 59 3 0.131 0.722 0.111 60 3 0.722 0.111 0.131 61 1 0.411 0.875 0.339 62 1 0.875 0.339 0.411 63 3 0.869 0.278 0.889 64 3 0.278 0.889 0.869 65 1 0.911 0.875 0.161 66 1 0.875 0.161 0.911 67 1 0.411 0.625 0.839 68 1 0.625 0.839 0.411 69 1 0.089 0.375 0.339 70 1 0.375 0.339 0.089 71 3 0.361 0.472 0.619 72 3 0.472 0.619 0.361 73 3 0.869 0.222 0.389 74 3 0.222 0.389 0.869 75 3 0.639 0.972 0.881 76 3 0.972 0.881 0.639 77 1 0.589 0.625 0.339 78 1 0.625 0.339 0.589 79 1 0.589 0.375 0.161 80 1 0.375 0.161 0.589 81 1 0.411 0.125 0.161 82 1 0.125 0.161 0.411 83 3 0.139 0.028 0.881 84 3 0.028 0.881 0.139 85 3 0.131 0.778 0.611 86 3 0.778 0.611 0.131 87 3 0.861 0.528 0.619 88 3 0.528 0.619 0.861 89 3 0.131 0.222 0.889 90 3 0.222 0.889 0.131 91 1 0.411 0.375 0.661 92 1 0.375 0.661 0.411 93 3 0.869 0.778 0.111 94 3 0.778 0.111 0.869 95 1 0.911 0.375 0.839 96 1 0.375 0.839 0.911 97 1 0.089 0.875 0.661 98 1 0.875 0.661 0.089 99 3 0.361 0.972 0.381 100 3 0.972 0.381 0.361 101 3 0.869 0.722 0.611 102 3 0.722 0.611 0.869 103 3 0.639 0.472 0.119 104 3 0.472 0.119 0.639 105 1 0.589 0.875 0.839 106 1 0.875 0.839 0.589 107 3 0.139 0.528 0.119 108 3 0.528 0.119 0.139 109 3 0.131 0.278 0.389 110 3 0.278 0.389 0.131 111 3 0.861 0.028 0.381 112 3 0.028 0.381 0.861 113 3 0.369 0.778 0.389 114 3 0.778 0.389 0.369 115 1 0.089 0.625 0.161 116 1 0.625 0.161 0.089 117 3 0.631 0.222 0.611 118 3 0.222 0.611 0.631 119 3 0.631 0.278 0.111 120 3 0.278 0.111 0.631 121 1 0.911 0.125 0.339 122 1 0.125 0.339 0.911 123 3 0.369 0.722 0.889 124 3 0.722 0.889 0.369 125 3 0.369 0.278 0.611 126 3 0.278 0.611 0.369 127 1 0.089 0.125 0.839 128 1 0.125 0.839 0.089 129 3 0.631 0.722 0.389 130 3 0.722 0.389 0.631 131 3 0.631 0.778 0.889 132 3 0.778 0.889 0.631 133 1 0.911 0.625 0.661 134 1 0.625 0.661 0.911 135 3 0.369 0.222 0.111 136 3 0.222 0.111 0.369 137 3 0.381 0.139 0.472 138 3 0.119 0.861 0.972 139 3 0.119 0.361 0.028 140 3 0.381 0.639 0.528 141 3 0.619 0.139 0.972 142 3 0.881 0.861 0.472 143 3 0.881 0.361 0.528 144 3 0.619 0.639 0.028 145 3 0.639 0.028 0.619 146 3 0.528 0.881 0.361 147 3 0.361 0.528 0.881 148 3 0.028 0.619 0.639 149 3 0.861 0.472 0.881 150 3 0.972 0.619 0.139 151 3 0.139 0.972 0.619 152 3 0.472 0.881 0.861 153 3 0.639 0.528 0.381 154 3 0.028 0.119 0.361 155 3 0.361 0.028 0.119 156 3 0.528 0.381 0.639 157 3 0.861 0.972 0.119 158 3 0.472 0.381 0.139 159 3 0.139 0.472 0.381 160 3 0.972 0.119 0.861 X-ray density (g/cm cub.) = 3.55 MU (1/cm) = 726.342 Mass attenuation coefficient (cm**2/g) = 204.48 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Si ,Fe 2.592 4 1.5973 3 1.6283 3 1.6283 3 1.5973 3 2 Cs 3.612 12 3.5919 3 3.4864 3 3.5919 3 3.5919 3 3.5919 3 3.4864 3 3.4864 3 3.5919 3 3.5919 3 3.4864 3 3.4864 3 3.4864 3 3 O 3.264 6 2.6545 3 2.616 3 2.6122 3 2.6122 3 2.616 3 2.6902 3 X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.): No H K L Theta 2*Theta S LPG MF F I int. ( degree ) *100 1 1 1 2 9.23 18.459 0.09 74.81 24 65.7 119.1 2 2 2 0 10.673 21.346 0.104 55.4 12 73.1 54.7 3 3 2 1 14.182 28.364 0.137 30.49 48 327.7 2418.2 4 4 0 0 15.184 30.368 0.146 26.35 6 1524.6 5656.2 5 4 2 0 17.028 34.056 0.164 20.57 24 85.7 55.8 6 3 3 2 17.886 35.773 0.172 18.47 24 621.3 2634.5 7 2 2 4 18.71 37.421 0.179 16.73 24 58.2 20.9 8 4 3 1 19.505 39.009 0.187 15.26 48 123.3 171.5 9 5 2 1 21.017 42.035 0.2 12.92 48 143.9 197.7 10 4 4 0 21.741 43.482 0.207 11.98 12 935.0 1934.0 11 1 1 6 23.806 47.613 0.226 9.76 24 147.6 78.5 12 5 3 2 23.806 47.613 0.226 9.76 48 286.9 593.5 13 6 2 0 24.465 48.93 0.231 9.17 24 108.5 39.9 14 5 4 1 25.11 50.22 0.237 8.64 48 26.6 4.5 15 6 3 1 26.366 52.733 0.248 7.73 48 295.9 500.4 16 4 4 4 26.979 53.958 0.254 7.34 8 544.1 267.5 17 5 4 3 27.582 55.164 0.259 6.98 48 69.8 25.1 18 6 4 0 28.176 56.352 0.264 6.65 24 161.3 63.9 19 3 3 6 28.762 57.525 0.269 6.35 24 478.9 537.7 20 5 5 2 28.762 57.525 0.269 6.35 24 242.6 138.0 21 7 2 1 28.762 57.525 0.269 6.35 48 337.1 532.8 22 6 4 2 29.341 58.682 0.274 6.07 48 90.4 36.6 23 6 5 1 31.037 62.074 0.288 5.35 48 170.8 115.4 24 7 3 2 31.037 62.074 0.288 5.35 48 566.2 1267.8 25 8 0 0 31.59 63.181 0.293 5.15 6 958.5 436.9 26 7 4 1 32.138 64.276 0.297 4.96 48 165.6 100.4 27 8 2 0 32.681 65.362 0.302 4.78 24 119.1 25.1 28 6 5 3 33.219 66.439 0.306 4.62 48 243.9 203.0 29 2 2 8 33.753 67.507 0.311 4.47 24 46.5 3.6 30 6 6 0 33.753 67.507 0.311 4.47 12 163.1 21.9 31 7 4 3 34.283 68.566 0.315 4.32 48 63.9 13.0 32 8 3 1 34.283 68.566 0.315 4.32 48 146.5 68.6 33 7 5 2 35.331 70.663 0.323 4.07 48 328.9 325.0 34 8 4 0 35.851 71.701 0.327 3.95 24 663.1 641.9 35 8 4 2 36.88 73.759 0.335 3.74 48 57.9 9.3 36 5 5 6 37.39 74.78 0.339 3.65 24 246.5 81.9 37 7 6 1 37.39 74.78 0.339 3.65 48 290.8 227.9 38 9 2 1 37.39 74.78 0.339 3.65 48 48.8 6.4 39 6 6 4 37.898 75.796 0.343 3.56 24 131.7 22.8 40 7 5 4 38.404 76.808 0.347 3.48 48 121.0 37.6 41 8 5 1 38.404 76.808 0.347 3.48 48 31.6 2.6 42 7 6 3 39.409 78.818 0.355 3.33 48 432.4 460.4 43 9 3 2 39.409 78.818 0.355 3.33 48 79.1 15.4 44 4 4 8 39.909 79.818 0.359 3.27 24 454.7 249.4 45 8 5 3 40.408 80.815 0.362 3.21 48 87.1 18.0 46 9 4 1 40.408 80.815 0.362 3.21 48 51.7 6.3 47 8 6 0 40.905 81.809 0.366 3.15 24 215.6 54.0 48 1 1 10 41.4 82.801 0.37 3.1 24 443.9 225.4 49 7 7 2 41.4 82.801 0.37 3.1 24 568.1 369.1 50 8 6 2 41.895 83.79 0.373 3.05 48 80.1 14.5 51 10 2 0 41.895 83.79 0.373 3.05 24 78.0 6.9 52 9 4 3 42.389 84.778 0.377 3.0 48 25.5 1.4 53 7 6 5 43.374 86.749 0.384 2.93 48 271.9 159.8 54 9 5 2 43.374 86.749 0.384 2.93 48 223.5 108.0 55 10 3 1 43.374 86.749 0.384 2.93 48 433.0 405.4 56 8 7 1 44.358 88.716 0.391 2.86 48 208.2 91.7 57 8 6 4 44.849 89.698 0.394 2.84 48 93.5 18.3 58 10 4 0 44.849 89.698 0.394 2.84 24 140.9 20.8 X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 2 9.23 18.459 5.57667 119.1 2.1 2.1 5.6 2 3 2 1 14.182 28.364 3.65079 2418.2 42.8 42.8 5.6 3 4 0 0 15.184 30.368 3.415 5656.2 100.0 100.0 5.6 4 3 3 2 17.886 35.773 2.91232 2634.5 46.6 46.4 5.7 5 4 3 1 19.505 39.009 2.67895 171.5 3.0 3.0 5.7 6 5 2 1 21.017 42.035 2.49396 197.7 3.5 3.5 5.7 7 4 4 0 21.741 43.482 2.41477 1934.0 34.2 33.8 5.7 8 5 3 2 23.806 47.613 2.21594 672.0 11.9 11.7 5.7 9 6 3 1 26.366 52.733 2.01406 500.4 8.8 8.6 5.8 10 4 4 4 26.979 53.958 1.97165 267.5 4.7 4.6 5.8 11 6 4 0 28.176 56.352 1.8943 63.9 1.1 1.1 5.8 12 3 3 6 28.762 57.525 1.85889 1208.5 21.4 20.7 5.8 13 7 3 2 31.037 62.074 1.73482 1383.2 24.5 23.6 5.8 14 8 0 0 31.59 63.181 1.7075 436.9 7.7 7.4 5.9 15 7 4 1 32.138 64.276 1.68143 100.4 1.8 1.7 5.9 16 6 5 3 33.219 66.439 1.63268 203.0 3.6 3.4 5.9 17 8 3 1 34.283 68.566 1.58794 81.6 1.4 1.4 5.9 18 7 5 2 35.331 70.663 1.54669 325.0 5.7 5.5 5.9 19 8 4 0 35.851 71.701 1.52723 641.9 11.3 10.8 5.9 20 7 6 1 37.39 74.78 1.473 316.3 5.6 5.3 6.0 21 7 6 3 39.409 78.818 1.40892 475.8 8.4 7.9 6.0 22 4 4 8 39.909 79.818 1.39417 249.4 4.4 4.1 6.0 23 7 7 2 41.4 82.801 1.35254 594.6 10.5 9.7 6.1 24 10 3 1 43.374 86.749 1.30243 673.2 11.9 10.9 6.1 25 8 7 1 44.358 88.716 1.27938 91.7 1.6 1.5 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) |