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 *** *********************** ANDRADITE 18, t-garnet, Sc, syn, s-garnet Ca(3)[Fe(0.8)Sc(0.2)](2)Si(3)O(12) Cubic I a3d Z = 8 Ia3d 24 .5 .7 Ref.Str.: R. Oberti, S. Quartieri, M.Ch. Dalconi, F. Boscherini, G. Iezzi, M. Boiocchi, S.G. Eeckhout (2006) * Amer. Mineral., 91, 1240-1248 R: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 12.0938 alpha = 90.0 b = 12.0938 beta = 90.0 c = 12.0938 gamma = 90.0 Unit cell volume (cub. angs.) = 1768.84 Molar volume ( cub.cm/mol.) = 133.18 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.375 0.0 0.25 0.39 Si = 1.00 2 0.0 0.0 0.0 0.39 Fe = 0.8 , Sc = 0.2 3 0.0 0.25 0.125 0.53 Ca = 1.00 4 0.0395 0.0489 0.656 0.49 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.375 0.0 0.25 2 2 0.0 0.0 0.0 3 3 0.0 0.25 0.125 4 4 0.0395 0.0489 0.656 5 1 0.625 0.0 0.75 6 3 0.0 0.75 0.875 7 4 0.9606 0.9511 0.344 8 1 0.75 0.625 0.0 9 1 0.125 0.0 0.75 10 1 0.75 0.375 0.5 11 2 0.75 0.25 0.75 12 2 0.5 0.0 0.5 13 2 0.75 0.75 0.25 14 3 0.5 0.25 0.875 15 3 0.5 0.75 0.625 16 3 0.0 0.75 0.375 17 4 0.7011 0.2894 0.406 18 4 0.4606 0.9511 0.156 19 4 0.7989 0.7106 0.906 20 1 0.75 0.875 0.5 21 1 0.875 0.0 0.25 22 1 0.75 0.125 0.0 23 3 0.0 0.25 0.625 24 3 0.5 0.25 0.375 25 3 0.5 0.75 0.125 26 4 0.7989 0.2106 0.094 27 4 0.5394 0.0489 0.844 28 4 0.7011 0.7894 0.594 29 2 0.0 0.0 0.5 30 4 0.9606 0.0489 0.156 31 4 0.0394 0.9511 0.844 32 1 0.25 0.625 0.5 33 1 0.25 0.375 0.0 34 2 0.25 0.25 0.25 35 2 0.5 0.0 0.0 36 2 0.25 0.75 0.75 37 4 0.2989 0.2894 0.906 38 4 0.5394 0.9511 0.656 39 4 0.2011 0.7106 0.406 40 1 0.25 0.875 0.0 41 1 0.25 0.125 0.5 42 4 0.2011 0.2106 0.594 43 4 0.4606 0.0489 0.344 44 4 0.2989 0.7894 0.094 45 1 0.125 0.5 0.25 46 2 0.5 0.5 0.5 47 4 0.4606 0.4511 0.844 48 1 0.875 0.5 0.75 49 4 0.5394 0.5489 0.156 50 1 0.375 0.5 0.75 51 2 0.0 0.5 0.0 52 4 0.0394 0.5489 0.344 53 1 0.625 0.5 0.25 54 4 0.9606 0.4511 0.656 55 2 0.5 0.5 0.0 56 4 0.5394 0.4511 0.344 57 4 0.4606 0.5489 0.656 58 2 0.0 0.5 0.5 59 4 0.9606 0.5489 0.844 60 4 0.0394 0.4511 0.156 61 1 0.0 0.25 0.375 62 3 0.25 0.125 0.0 63 3 0.125 0.0 0.25 64 4 0.0489 0.656 0.0395 65 4 0.656 0.0395 0.0489 66 1 0.0 0.75 0.625 67 3 0.75 0.875 0.0 68 3 0.875 0.0 0.75 69 4 0.9511 0.344 0.9606 70 4 0.344 0.9606 0.9511 71 1 0.0 0.75 0.125 72 1 0.5 0.75 0.375 73 3 0.25 0.875 0.5 74 3 0.875 0.5 0.25 75 3 0.75 0.625 0.5 76 3 0.625 0.5 0.75 77 3 0.75 0.375 0.0 78 3 0.375 0.0 0.75 79 4 0.2894 0.406 0.7011 80 4 0.406 0.7011 0.2894 81 4 0.9511 0.156 0.4606 82 4 0.156 0.4606 0.9511 83 4 0.7106 0.906 0.7989 84 4 0.906 0.7989 0.7106 85 1 0.5 0.75 0.875 86 1 0.0 0.25 0.875 87 3 0.25 0.625 0.0 88 3 0.625 0.0 0.25 89 3 0.25 0.375 0.5 90 3 0.375 0.5 0.25 91 3 0.75 0.125 0.5 92 3 0.125 0.5 0.75 93 4 0.2106 0.094 0.7989 94 4 0.094 0.7989 0.2106 95 4 0.0489 0.844 0.5394 96 4 0.844 0.5394 0.0489 97 4 0.7894 0.594 0.7011 98 4 0.594 0.7011 0.7894 99 4 0.0489 0.156 0.9606 100 4 0.156 0.9606 0.0489 101 4 0.9511 0.844 0.0394 102 4 0.844 0.0394 0.9511 103 1 0.5 0.25 0.625 104 4 0.2894 0.906 0.2989 105 4 0.906 0.2989 0.2894 106 4 0.9511 0.656 0.5394 107 4 0.656 0.5394 0.9511 108 4 0.7106 0.406 0.2011 109 4 0.406 0.2011 0.7106 110 1 0.5 0.25 0.125 111 4 0.2106 0.594 0.2011 112 4 0.594 0.2011 0.2106 113 4 0.0489 0.344 0.4606 114 4 0.344 0.4606 0.0489 115 4 0.7894 0.094 0.2989 116 4 0.094 0.2989 0.7894 117 4 0.4511 0.844 0.4606 118 4 0.844 0.4606 0.4511 119 4 0.5489 0.156 0.5394 120 4 0.156 0.5394 0.5489 121 4 0.5489 0.344 0.0394 122 4 0.344 0.0394 0.5489 123 4 0.4511 0.656 0.9606 124 4 0.656 0.9606 0.4511 125 4 0.4511 0.344 0.5394 126 4 0.344 0.5394 0.4511 127 4 0.5489 0.656 0.4606 128 4 0.656 0.4606 0.5489 129 4 0.5489 0.844 0.9606 130 4 0.844 0.9606 0.5489 131 4 0.4511 0.156 0.0394 132 4 0.156 0.0394 0.4511 133 2 0.25 0.25 0.75 134 2 0.25 0.75 0.25 135 4 0.2989 0.2106 0.406 136 4 0.2011 0.7894 0.906 137 4 0.2011 0.2894 0.094 138 4 0.2989 0.7106 0.594 139 2 0.75 0.25 0.25 140 2 0.75 0.75 0.75 141 4 0.7011 0.2106 0.906 142 4 0.7989 0.7894 0.406 143 4 0.7989 0.2894 0.594 144 4 0.7011 0.7106 0.094 145 4 0.7106 0.094 0.7011 146 4 0.594 0.7989 0.2894 147 4 0.2894 0.594 0.7989 148 4 0.094 0.7011 0.7106 149 4 0.7894 0.406 0.7989 150 4 0.906 0.7011 0.2106 151 4 0.2106 0.906 0.7011 152 4 0.406 0.7989 0.7894 153 4 0.7106 0.594 0.2989 154 4 0.094 0.2011 0.2894 155 4 0.2894 0.094 0.2011 156 4 0.594 0.2989 0.7106 157 4 0.7894 0.906 0.2011 158 4 0.406 0.2989 0.2106 159 4 0.2106 0.406 0.2989 160 4 0.906 0.2011 0.7894 X-ray density (g/cm cub.) = 3.78 MU (1/cm) = 376.323 Mass attenuation coefficient (cm**2/g) = 99.488 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Si 2.1 4 1.6471 4 1.6471 4 1.6471 4 1.6471 4 2 Fe ,Sc 2.628 6 2.0337 4 2.0337 4 2.0337 4 2.0337 4 2.0337 4 2.0337 4 3 Ca 2.88 8 2.5066 4 2.5066 4 2.5066 4 2.366 4 2.366 4 2.366 4 2.5066 4 2.366 4 4 O 3.264 9 2.5633 4 2.8645 4 2.8991 4 2.7508 4 2.8528 4 2.8991 4 2.8528 4 2.7508 4 2.9324 4 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 10.438 20.875 0.101 58.03 24 1.2 0.1 2 2 2 0 12.075 24.15 0.117 42.83 12 140.8 325.7 3 3 2 1 16.065 32.131 0.155 23.33 48 8.3 2.5 4 4 0 0 17.208 34.416 0.165 20.1 6 556.7 1194.5 5 4 2 0 19.315 38.63 0.185 15.6 24 371.3 1649.5 6 3 3 2 20.298 40.596 0.194 13.97 24 119.7 153.6 7 2 2 4 21.243 42.487 0.203 12.62 24 347.2 1166.9 8 4 3 1 22.156 44.311 0.211 11.48 48 119.9 253.0 9 5 2 1 23.897 47.794 0.226 9.67 48 121.6 219.4 10 4 4 0 24.732 49.465 0.234 8.95 12 35.7 4.4 11 1 1 6 27.124 54.248 0.255 7.25 24 182.5 185.3 12 5 3 2 27.124 54.248 0.255 7.25 48 128.5 183.5 13 6 2 0 27.889 55.779 0.261 6.81 24 205.3 220.1 14 5 4 1 28.641 57.282 0.268 6.41 48 18.0 3.2 15 6 3 1 30.107 60.215 0.28 5.73 48 5.7 0.3 16 4 4 4 30.825 61.649 0.286 5.44 8 270.5 101.7 17 5 4 3 31.532 63.064 0.292 5.17 48 35.1 9.8 18 6 4 0 32.231 64.462 0.298 4.93 24 346.1 452.8 19 3 3 6 32.922 65.844 0.304 4.71 24 60.9 13.4 20 5 5 2 32.922 65.844 0.304 4.71 24 51.9 9.7 21 7 2 1 32.922 65.844 0.304 4.71 48 17.1 2.1 22 6 4 2 33.605 67.21 0.309 4.51 48 441.8 1349.9 23 6 5 1 35.617 71.234 0.326 4.0 48 26.8 4.4 24 7 3 2 35.617 71.234 0.326 4.0 48 9.8 0.6 25 8 0 0 36.276 72.553 0.331 3.86 6 529.7 207.8 26 7 4 1 36.931 73.862 0.336 3.73 48 71.8 29.5 27 8 2 0 37.582 75.163 0.341 3.61 24 27.0 2.0 28 6 5 3 38.228 76.456 0.346 3.51 48 55.0 16.2 29 2 2 8 38.871 77.743 0.351 3.41 24 123.1 39.6 30 6 6 0 38.871 77.743 0.351 3.41 12 61.6 5.0 31 7 4 3 39.511 79.023 0.356 3.32 48 28.5 4.1 32 8 3 1 39.511 79.023 0.356 3.32 48 14.1 1.0 33 7 5 2 40.783 81.566 0.365 3.16 48 30.6 4.5 34 8 4 0 41.416 82.832 0.37 3.09 24 357.7 303.8 35 8 4 2 42.676 85.353 0.379 2.98 48 253.8 294.4 36 5 5 6 43.305 86.61 0.383 2.93 24 42.7 4.1 37 7 6 1 43.305 86.61 0.383 2.93 48 59.1 15.7 38 9 2 1 43.305 86.61 0.383 2.93 48 24.1 2.6 39 6 6 4 43.932 87.865 0.388 2.89 24 321.9 229.6 40 7 5 4 44.559 89.119 0.392 2.85 48 66.7 19.5 41 8 5 1 44.559 89.119 0.392 2.85 48 66.2 19.2 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 2 2 0 12.075 24.15 4.2758 325.7 19.7 20.0 5.6 2 4 0 0 17.208 34.416 3.02345 1194.5 72.4 72.7 5.7 3 4 2 0 19.315 38.63 2.70426 1649.5 100.0 100.0 5.7 4 3 3 2 20.298 40.596 2.57841 153.6 9.3 9.3 5.7 5 2 2 4 21.243 42.487 2.46864 1166.9 70.7 70.5 5.7 6 4 3 1 22.156 44.311 2.37179 253.0 15.3 15.2 5.7 7 5 2 1 23.897 47.794 2.20802 219.4 13.3 13.2 5.7 8 1 1 6 27.124 54.248 1.96187 368.9 22.4 22.0 5.8 9 6 2 0 27.889 55.779 1.9122 220.1 13.3 13.1 5.8 10 4 4 4 30.825 61.649 1.74559 101.7 6.2 6.0 5.8 11 6 4 0 32.231 64.462 1.67711 452.8 27.5 26.6 5.9 12 3 3 6 32.922 65.844 1.64576 25.2 1.5 1.5 5.9 13 6 4 2 33.605 67.21 1.6161 1349.9 81.8 78.9 5.9 14 8 0 0 36.276 72.553 1.51173 207.8 12.6 12.0 6.0 15 7 4 1 36.931 73.862 1.48864 29.5 1.8 1.7 6.0 16 2 2 8 38.871 77.743 1.42527 44.6 2.7 2.6 6.0 17 8 4 0 41.416 82.832 1.35213 303.8 18.4 17.2 6.1 18 8 4 2 42.676 85.353 1.31954 294.4 17.8 16.6 6.1 19 7 6 1 43.305 86.61 1.30411 22.4 1.4 1.3 6.1 20 6 6 4 43.932 87.865 1.2892 229.6 13.9 12.8 6.2 21 7 5 4 44.559 89.119 1.2748 38.6 2.3 2.2 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) |