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 *** *********************** ALMANDINE 2, t-garnet, at 300'K, s-garnet Fe(3)Al(2)Si(3)O(12) Cubic I a3d Z = 8 R =0.056 NR =107 27 .5 .1993 Ref.Str.: Prandl W. (1971) * Z. Kristallogr., 134, 333-343 Reserv: T.V.Ush. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 11.507 alpha = 90.0 b = 11.507 beta = 90.0 c = 11.507 gamma = 90.0 Unit cell volume (cub. angs.) = 1523.65 Molar volume ( cub.cm/mol.) = 114.72 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 0.05 Si = 1.00 2 0.0 0.0 0.0 0.25 Al = 1.00 3 0.125 0.0 0.25 0.63 Fe = 1.00 4 0.966 0.0494 0.1528 0.2 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 0.125 0.0 0.25 4 4 0.966 0.0494 0.1528 5 1 0.625 0.0 0.75 6 3 0.875 0.0 0.75 7 4 0.034 0.9506 0.8472 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 0.75 0.375 0.0 15 3 0.375 0.0 0.75 16 3 0.75 0.625 0.5 17 4 0.7006 0.216 0.9028 18 4 0.534 0.9506 0.6528 19 4 0.7994 0.784 0.4028 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 0.75 0.125 0.5 24 3 0.625 0.0 0.25 25 3 0.75 0.875 0.0 26 4 0.7994 0.284 0.5972 27 4 0.466 0.0494 0.3472 28 4 0.7006 0.716 0.0972 29 2 0.0 0.0 0.5 30 4 0.034 0.0494 0.6528 31 4 0.966 0.9506 0.3472 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 3 0.25 0.375 0.5 38 3 0.25 0.625 0.0 39 4 0.2994 0.216 0.4028 40 4 0.466 0.9506 0.1528 41 4 0.2006 0.784 0.9028 42 1 0.25 0.875 0.0 43 1 0.25 0.125 0.5 44 3 0.25 0.125 0.0 45 3 0.25 0.875 0.5 46 4 0.2006 0.284 0.0972 47 4 0.534 0.0494 0.8472 48 4 0.2994 0.716 0.5972 49 1 0.125 0.5 0.25 50 2 0.5 0.5 0.5 51 3 0.375 0.5 0.25 52 4 0.534 0.4507 0.3472 53 1 0.875 0.5 0.75 54 3 0.625 0.5 0.75 55 4 0.466 0.5494 0.6528 56 1 0.375 0.5 0.75 57 2 0.0 0.5 0.0 58 3 0.125 0.5 0.75 59 4 0.966 0.5494 0.8472 60 1 0.625 0.5 0.25 61 3 0.875 0.5 0.25 62 4 0.034 0.4506 0.1528 63 2 0.5 0.5 0.0 64 4 0.466 0.4507 0.8472 65 4 0.534 0.5494 0.1528 66 2 0.0 0.5 0.5 67 4 0.034 0.5494 0.3472 68 4 0.966 0.4506 0.6528 69 1 0.0 0.25 0.375 70 3 0.0 0.25 0.125 71 4 0.0494 0.1528 0.966 72 4 0.1528 0.966 0.0494 73 1 0.0 0.75 0.625 74 3 0.0 0.75 0.875 75 4 0.9506 0.8472 0.034 76 4 0.8472 0.034 0.9506 77 1 0.0 0.75 0.125 78 1 0.5 0.75 0.375 79 3 0.0 0.75 0.375 80 3 0.5 0.75 0.625 81 4 0.216 0.9028 0.7006 82 4 0.9028 0.7006 0.216 83 4 0.9506 0.6528 0.534 84 4 0.6528 0.534 0.9506 85 4 0.784 0.4028 0.7994 86 4 0.4028 0.7994 0.784 87 1 0.5 0.75 0.875 88 1 0.0 0.25 0.875 89 3 0.5 0.75 0.125 90 3 0.0 0.25 0.625 91 4 0.284 0.5972 0.7994 92 4 0.5972 0.7994 0.284 93 4 0.0494 0.3472 0.466 94 4 0.3472 0.466 0.0494 95 4 0.716 0.0972 0.7006 96 4 0.0972 0.7006 0.716 97 4 0.0494 0.6528 0.034 98 4 0.6528 0.034 0.0494 99 4 0.9506 0.3472 0.966 100 4 0.3472 0.966 0.9506 101 1 0.5 0.25 0.625 102 3 0.5 0.25 0.375 103 4 0.216 0.4028 0.2994 104 4 0.4028 0.2994 0.216 105 4 0.9506 0.1528 0.466 106 4 0.1528 0.466 0.9506 107 4 0.784 0.9028 0.2006 108 4 0.9028 0.2006 0.784 109 1 0.5 0.25 0.125 110 3 0.5 0.25 0.875 111 4 0.284 0.0972 0.2006 112 4 0.0972 0.2006 0.284 113 4 0.0494 0.8472 0.534 114 4 0.8472 0.534 0.0494 115 4 0.716 0.5972 0.2994 116 4 0.5972 0.2994 0.716 117 4 0.4507 0.3472 0.534 118 4 0.3472 0.534 0.4507 119 4 0.5494 0.6528 0.466 120 4 0.6528 0.466 0.5494 121 4 0.5494 0.8472 0.966 122 4 0.8472 0.966 0.5494 123 4 0.4506 0.1528 0.034 124 4 0.1528 0.034 0.4506 125 4 0.4507 0.8472 0.466 126 4 0.8472 0.466 0.4507 127 4 0.5494 0.1528 0.534 128 4 0.1528 0.534 0.5494 129 4 0.5494 0.3472 0.034 130 4 0.3472 0.034 0.5494 131 4 0.4506 0.6528 0.966 132 4 0.6528 0.966 0.4506 133 2 0.25 0.25 0.75 134 2 0.25 0.75 0.25 135 4 0.2994 0.284 0.9028 136 4 0.2006 0.716 0.4028 137 4 0.2006 0.216 0.5972 138 4 0.2994 0.784 0.0972 139 2 0.75 0.25 0.25 140 2 0.75 0.75 0.75 141 4 0.7006 0.284 0.4028 142 4 0.7994 0.716 0.9028 143 4 0.7994 0.216 0.0972 144 4 0.7006 0.784 0.5972 145 4 0.784 0.5972 0.7006 146 4 0.0972 0.7994 0.216 147 4 0.216 0.0972 0.7994 148 4 0.5972 0.7006 0.784 149 4 0.716 0.9028 0.7994 150 4 0.4028 0.7006 0.284 151 4 0.284 0.4028 0.7006 152 4 0.9028 0.7994 0.716 153 4 0.784 0.0972 0.2994 154 4 0.5972 0.2006 0.216 155 4 0.216 0.5972 0.2006 156 4 0.0972 0.2994 0.784 157 4 0.716 0.4028 0.2006 158 4 0.9028 0.2994 0.284 159 4 0.284 0.9028 0.2994 160 4 0.4028 0.2006 0.716 X-ray density (g/cm cub.) = 4.34 MU (1/cm) = 210.586 Mass attenuation coefficient (cm**2/g) = 48.541 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Si 2.1 4 1.6338 4 1.6338 4 1.6338 4 1.6338 4 2 Al 2.316 6 1.889 4 1.889 4 1.889 4 1.889 4 1.889 4 1.889 4 3 Fe 2.592 8 2.2179 4 2.2179 4 2.3636 4 2.2179 4 2.3636 4 2.3636 4 2.3636 4 2.2179 4 4 O 3.264 9 2.5079 4 2.638 4 2.638 4 2.7046 4 2.7046 4 2.7446 4 2.7542 4 2.7869 4 2.7446 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 10.976 21.953 0.106 52.27 24 64.7 226.4 2 2 2 0 12.701 25.401 0.123 38.51 12 69.8 96.9 3 3 2 1 16.909 33.817 0.163 20.88 48 55.7 133.7 4 4 0 0 18.115 36.23 0.174 17.96 6 440.2 899.7 5 4 2 0 20.342 40.685 0.194 13.9 24 447.1 2872.7 6 3 3 2 21.383 42.765 0.204 12.43 24 75.9 74.1 7 2 2 4 22.384 44.767 0.213 11.22 24 223.8 580.7 8 4 3 1 23.351 46.701 0.222 10.19 48 112.3 265.7 9 5 2 1 25.198 50.397 0.238 8.57 48 162.8 469.8 10 4 4 0 26.086 52.172 0.246 7.92 12 162.1 107.7 11 1 1 6 28.631 57.263 0.268 6.41 24 212.2 298.5 12 5 3 2 28.631 57.263 0.268 6.41 48 150.4 299.8 13 6 2 0 29.447 58.894 0.275 6.02 24 29.0 5.2 14 5 4 1 30.249 60.498 0.282 5.67 48 18.0 3.8 15 6 3 1 31.817 63.633 0.295 5.07 48 25.5 6.8 16 4 4 4 32.584 65.169 0.301 4.81 8 515.0 439.9 17 5 4 3 33.343 66.686 0.307 4.58 48 27.0 6.9 18 6 4 0 34.093 68.185 0.313 4.37 24 436.1 860.0 19 3 3 6 34.835 69.669 0.319 4.18 24 67.7 19.8 20 5 5 2 34.835 69.669 0.319 4.18 24 107.5 50.0 21 7 2 1 34.835 69.669 0.319 4.18 48 47.9 19.9 22 6 4 2 35.57 71.139 0.325 4.01 48 346.7 997.3 23 6 5 1 37.739 75.477 0.342 3.59 48 62.3 28.8 24 7 3 2 37.739 75.477 0.342 3.59 48 3.9 0.1 25 8 0 0 38.452 76.903 0.348 3.47 6 555.3 276.7 26 7 4 1 39.161 78.321 0.353 3.37 48 65.4 29.8 27 8 2 0 39.866 79.732 0.358 3.27 24 44.9 6.8 28 6 5 3 40.568 81.136 0.364 3.19 48 15.1 1.5 29 2 2 8 41.268 82.535 0.369 3.11 24 15.5 0.8 30 6 6 0 41.268 82.535 0.369 3.11 12 66.1 7.0 31 7 4 3 41.965 83.93 0.374 3.04 48 37.1 8.7 32 8 3 1 41.965 83.93 0.374 3.04 48 10.1 0.6 33 7 5 2 43.354 86.709 0.384 2.93 48 0.4 0.0 34 8 4 0 44.048 88.095 0.389 2.88 24 282.1 237.0 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 10.976 21.953 4.69771 226.4 7.9 8.0 5.6 2 2 2 0 12.701 25.401 4.06834 96.9 3.4 3.4 5.6 3 3 2 1 16.909 33.817 3.07538 133.7 4.7 4.7 5.7 4 4 0 0 18.115 36.23 2.87675 899.7 31.3 31.5 5.7 5 4 2 0 20.342 40.685 2.57304 2872.7 100.0 100.0 5.7 6 3 3 2 21.383 42.765 2.4533 74.1 2.6 2.6 5.7 7 2 2 4 22.384 44.767 2.34886 580.7 20.2 20.1 5.7 8 4 3 1 23.351 46.701 2.25671 265.7 9.3 9.2 5.7 9 5 2 1 25.198 50.397 2.10088 469.8 16.4 16.2 5.8 10 4 4 0 26.086 52.172 2.03417 107.7 3.7 3.7 5.8 11 5 3 2 28.631 57.263 1.86668 598.3 20.8 20.4 5.8 12 4 4 4 32.584 65.169 1.66089 439.9 15.3 14.8 5.9 13 6 4 0 34.093 68.185 1.59573 860.0 29.9 28.9 5.9 14 7 2 1 34.835 69.669 1.5659 89.7 3.1 3.0 5.9 15 6 4 2 35.57 71.139 1.53769 997.3 34.7 33.3 5.9 16 6 5 1 37.739 75.477 1.46139 28.9 1.0 1.0 6.0 17 8 0 0 38.452 76.903 1.43837 276.7 9.6 9.1 6.0 18 7 4 1 39.161 78.321 1.41641 29.8 1.0 1.0 6.0 19 8 4 0 44.048 88.095 1.28652 237.0 8.3 7.6 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) |