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 7, t-garnet, OH, f-hydrogarnet, DN Ca(3)(Fe,Mn,Al)(3)[SiO(4)](1.65)(OH)(1.35) Cubic I a3d Z = 8 R =0.0238 10 .6 .1996 Ref.Str.: Armbruster T. (1995) * Eur. J. Mineral., 7, 1221-1225 Reserv: In original - hydroandradite[1]. See U(ij) in the original. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 12.34 alpha = 90.0 b = 12.34 beta = 90.0 c = 12.34 gamma = 90.0 Unit cell volume (cub. angs.) = 1879.08 Molar volume ( cub.cm/mol.) = 141.48 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 Fe = 0.77, Mn = 0.1 , Al = 0.13 2 0.125 0.0 0.25 0.0 Ca = 1.00 3 0.375 0.0 0.25 0.0 Si = 0.55, Si = 0.0 4 0.4642 0.9482 0.1512 0.0 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 0.125 0.0 0.25 3 3 0.375 0.0 0.25 4 4 0.4642 0.9482 0.1512 5 2 0.875 0.0 0.75 6 3 0.625 0.0 0.75 7 4 0.5358 0.0518 0.8488 8 1 0.75 0.25 0.75 9 1 0.5 0.0 0.5 10 1 0.75 0.75 0.25 11 2 0.75 0.375 0.0 12 2 0.375 0.0 0.75 13 2 0.75 0.625 0.5 14 3 0.75 0.625 0.0 15 3 0.125 0.0 0.75 16 3 0.75 0.375 0.5 17 4 0.8018 0.7142 0.9012 18 4 0.0358 0.0518 0.6512 19 4 0.6982 0.2858 0.4012 20 2 0.75 0.125 0.5 21 2 0.625 0.0 0.25 22 2 0.75 0.875 0.0 23 3 0.75 0.875 0.5 24 3 0.875 0.0 0.25 25 3 0.75 0.125 0.0 26 4 0.6982 0.7858 0.5988 27 4 0.9642 0.9482 0.3488 28 4 0.8018 0.2142 0.0988 29 1 0.0 0.0 0.5 30 4 0.5358 0.9482 0.6512 31 4 0.4642 0.0518 0.3488 32 1 0.25 0.25 0.25 33 1 0.5 0.0 0.0 34 1 0.25 0.75 0.75 35 2 0.25 0.375 0.5 36 2 0.25 0.625 0.0 37 3 0.25 0.625 0.5 38 3 0.25 0.375 0.0 39 4 0.1982 0.7142 0.4012 40 4 0.9642 0.0518 0.1512 41 4 0.3018 0.2858 0.9012 42 2 0.25 0.125 0.0 43 2 0.25 0.875 0.5 44 3 0.25 0.875 0.0 45 3 0.25 0.125 0.5 46 4 0.3018 0.7858 0.0988 47 4 0.0358 0.9482 0.8488 48 4 0.1982 0.2142 0.5988 49 1 0.5 0.5 0.5 50 2 0.375 0.5 0.25 51 3 0.125 0.5 0.25 52 4 0.0358 0.5518 0.3488 53 2 0.625 0.5 0.75 54 3 0.875 0.5 0.75 55 4 0.9642 0.4482 0.6512 56 1 0.0 0.5 0.0 57 2 0.125 0.5 0.75 58 3 0.375 0.5 0.75 59 4 0.4642 0.4482 0.8488 60 2 0.875 0.5 0.25 61 3 0.625 0.5 0.25 62 4 0.5358 0.5518 0.1512 63 1 0.5 0.5 0.0 64 4 0.9642 0.5518 0.8488 65 4 0.0358 0.4482 0.1512 66 1 0.0 0.5 0.5 67 4 0.5358 0.4482 0.3488 68 4 0.4642 0.5518 0.6512 69 2 0.0 0.25 0.125 70 3 0.0 0.25 0.375 71 4 0.9482 0.1512 0.4642 72 4 0.1512 0.4642 0.9482 73 2 0.0 0.75 0.875 74 3 0.0 0.75 0.625 75 4 0.0518 0.8488 0.5358 76 4 0.8488 0.5358 0.0518 77 2 0.0 0.75 0.375 78 2 0.5 0.75 0.625 79 3 0.0 0.75 0.125 80 3 0.5 0.75 0.375 81 4 0.7142 0.9012 0.8018 82 4 0.9012 0.8018 0.7142 83 4 0.0518 0.6512 0.0358 84 4 0.6512 0.0358 0.0518 85 4 0.2858 0.4012 0.6982 86 4 0.4012 0.6982 0.2858 87 2 0.5 0.75 0.125 88 2 0.0 0.25 0.625 89 3 0.5 0.75 0.875 90 3 0.0 0.25 0.875 91 4 0.7858 0.5988 0.6982 92 4 0.5988 0.6982 0.7858 93 4 0.9482 0.3488 0.9642 94 4 0.3488 0.9642 0.9482 95 4 0.2142 0.0988 0.8018 96 4 0.0988 0.8018 0.2142 97 4 0.9482 0.6512 0.5358 98 4 0.6512 0.5358 0.9482 99 4 0.0518 0.3488 0.4642 100 4 0.3488 0.4642 0.0518 101 2 0.5 0.25 0.375 102 3 0.5 0.25 0.625 103 4 0.7142 0.4012 0.1982 104 4 0.4012 0.1982 0.7142 105 4 0.0518 0.1512 0.9642 106 4 0.1512 0.9642 0.0518 107 4 0.2858 0.9012 0.3018 108 4 0.9012 0.3018 0.2858 109 2 0.5 0.25 0.875 110 3 0.5 0.25 0.125 111 4 0.7858 0.0988 0.3018 112 4 0.0988 0.3018 0.7858 113 4 0.9482 0.8488 0.0358 114 4 0.8488 0.0358 0.9482 115 4 0.2142 0.5988 0.1982 116 4 0.5988 0.1982 0.2142 117 4 0.5518 0.3488 0.0358 118 4 0.3488 0.0358 0.5518 119 4 0.4482 0.6512 0.9642 120 4 0.6512 0.9642 0.4482 121 4 0.4482 0.8488 0.4642 122 4 0.8488 0.4642 0.4482 123 4 0.5518 0.1512 0.5358 124 4 0.1512 0.5358 0.5518 125 4 0.5518 0.8488 0.9642 126 4 0.8488 0.9642 0.5518 127 4 0.4482 0.1512 0.0358 128 4 0.1512 0.0358 0.4482 129 4 0.4482 0.3488 0.5358 130 4 0.3488 0.5358 0.4482 131 4 0.5518 0.6512 0.4642 132 4 0.6512 0.4642 0.5518 133 1 0.25 0.25 0.75 134 1 0.25 0.75 0.25 135 4 0.1982 0.7858 0.9012 136 4 0.3018 0.2142 0.4012 137 4 0.3018 0.7142 0.5988 138 4 0.1982 0.2858 0.0988 139 1 0.75 0.25 0.25 140 1 0.75 0.75 0.75 141 4 0.8018 0.7858 0.4012 142 4 0.6982 0.2142 0.9012 143 4 0.6982 0.7142 0.0988 144 4 0.8018 0.2858 0.5988 145 4 0.2858 0.5988 0.8018 146 4 0.0988 0.6982 0.7142 147 4 0.7142 0.0988 0.6982 148 4 0.5988 0.8018 0.2858 149 4 0.2142 0.9012 0.6982 150 4 0.4012 0.8018 0.7858 151 4 0.7858 0.4012 0.8018 152 4 0.9012 0.6982 0.2142 153 4 0.2858 0.0988 0.1982 154 4 0.5988 0.3018 0.7142 155 4 0.7142 0.5988 0.3018 156 4 0.0988 0.1982 0.2858 157 4 0.2142 0.4012 0.3018 158 4 0.9012 0.1982 0.7858 159 4 0.7858 0.9012 0.1982 160 4 0.4012 0.3018 0.2142 X-ray density (g/cm cub.) = 3.27 MU (1/cm) = 384.862 Mass attenuation coefficient (cm**2/g) = 117.725 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Fe ,Mn ,Al 2.724 6 2.0211 4 2.0211 4 2.0211 4 2.0211 4 2.0211 4 2.0211 4 2 Ca 2.88 8 2.415 4 2.415 4 2.5063 4 2.5063 4 2.415 4 2.5063 4 2.415 4 2.5063 4 3 Si ,Si 2.1 4 1.7626 4 1.7626 4 1.7626 4 1.7626 4 4 O 3.264 9 2.7532 4 2.9069 4 2.8281 4 2.8883 4 2.9388 4 2.8281 4 2.8883 4 2.9633 4 2.9388 4 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 2 8.795 17.59 0.099 82.61 24 59.5 198.7 2 2 2 0 10.169 20.338 0.115 61.25 12 176.7 649.9 3 3 2 1 13.507 27.013 0.152 33.82 48 53.3 130.6 4 4 0 0 14.459 28.918 0.162 29.26 6 495.2 1219.1 5 4 2 0 16.21 32.42 0.181 22.89 24 306.5 1461.1 6 3 3 2 17.025 34.049 0.19 20.58 24 94.0 123.5 7 2 2 4 17.806 35.613 0.198 18.65 24 298.5 1129.7 8 4 3 1 18.559 37.119 0.207 17.03 48 121.1 339.7 9 5 2 1 19.992 39.985 0.222 14.45 48 169.2 562.5 10 4 4 0 20.678 41.355 0.229 13.4 12 26.2 3.1 11 1 1 6 22.631 45.262 0.25 10.94 24 229.1 390.4 12 5 3 2 22.631 45.262 0.25 10.94 48 158.0 371.3 13 6 2 0 23.253 46.505 0.256 10.29 24 209.0 305.6 14 5 4 1 23.862 47.724 0.263 9.71 48 22.7 6.8 15 6 3 1 25.047 50.094 0.275 8.69 48 15.4 2.8 16 4 4 4 25.624 51.249 0.281 8.25 8 228.7 97.8 17 5 4 3 26.192 52.385 0.287 7.85 48 39.1 16.3 18 6 4 0 26.752 53.504 0.292 7.48 24 343.9 601.4 19 3 3 6 27.303 54.607 0.298 7.14 24 65.4 20.7 20 5 5 2 27.303 54.607 0.298 7.14 24 108.1 56.8 21 7 2 1 27.303 54.607 0.298 7.14 48 53.2 27.5 22 6 4 2 27.847 55.695 0.303 6.83 48 418.6 1626.7 23 6 5 1 29.44 58.879 0.319 6.02 48 65.4 35.1 24 7 3 2 29.44 58.879 0.319 6.02 48 8.2 0.6 25 8 0 0 29.958 59.917 0.324 5.79 6 506.8 252.8 26 7 4 1 30.472 60.944 0.329 5.58 48 64.4 31.5 27 8 2 0 30.98 61.96 0.334 5.37 24 49.0 8.8 28 6 5 3 31.484 62.967 0.339 5.19 48 11.5 0.9 29 2 2 8 31.983 63.965 0.344 5.01 24 147.1 73.7 30 6 6 0 31.983 63.965 0.344 5.01 12 66.5 7.5 31 7 4 3 32.478 64.955 0.349 4.85 48 46.5 14.2 32 8 3 1 32.478 64.955 0.349 4.85 48 13.5 1.2 33 7 5 2 33.456 66.911 0.358 4.55 48 8.5 0.4 34 8 4 0 33.939 67.879 0.362 4.42 24 354.1 376.3 35 8 4 2 34.897 69.794 0.371 4.17 48 217.0 267.0 36 5 5 6 35.371 70.743 0.376 4.06 24 83.9 19.4 37 7 6 1 35.371 70.743 0.376 4.06 48 34.1 6.4 38 9 2 1 35.371 70.743 0.376 4.06 48 42.7 10.1 39 6 6 4 35.843 71.686 0.38 3.95 24 308.6 255.8 40 7 5 4 36.312 72.624 0.384 3.85 48 78.7 32.5 41 8 5 1 36.312 72.624 0.384 3.85 48 72.7 27.7 42 7 6 3 37.243 74.486 0.393 3.68 48 48.7 11.8 43 9 3 2 37.243 74.486 0.393 3.68 48 71.7 25.6 44 4 4 8 37.705 75.411 0.397 3.59 24 130.0 41.3 45 8 5 3 38.166 76.332 0.401 3.52 48 102.1 49.8 46 9 4 1 38.166 76.332 0.401 3.52 48 99.8 47.6 47 8 6 0 38.625 77.249 0.405 3.45 24 5.1 0.1 48 1 1 10 39.081 78.163 0.409 3.38 24 11.4 0.3 49 7 7 2 39.081 78.163 0.409 3.38 24 91.3 19.1 50 8 6 2 39.537 79.074 0.413 3.31 48 38.3 6.6 51 10 2 0 39.537 79.074 0.413 3.31 24 44.7 4.5 52 9 4 3 39.991 79.982 0.417 3.26 48 57.0 14.4 53 7 6 5 40.895 81.791 0.425 3.15 48 101.1 43.7 54 9 5 2 40.895 81.791 0.425 3.15 48 26.9 3.1 55 10 3 1 40.895 81.791 0.425 3.15 48 37.8 6.1 56 8 7 1 41.796 83.592 0.433 3.06 48 22.2 2.0 57 8 6 4 42.245 84.489 0.436 3.02 48 190.4 148.6 58 10 4 0 42.245 84.489 0.436 3.02 24 231.4 109.8 59 3 3 10 42.693 85.386 0.44 2.98 24 65.5 8.7 60 9 6 1 42.693 85.386 0.44 2.98 48 58.4 13.8 61 10 4 2 43.141 86.281 0.444 2.94 48 309.3 382.9 62 8 7 3 43.588 87.176 0.448 2.91 48 42.7 7.2 63 9 5 4 43.588 87.176 0.448 2.91 48 5.0 0.1 64 9 6 3 44.481 88.963 0.455 2.86 48 66.9 17.4 65 10 5 1 44.481 88.963 0.455 2.86 48 75.0 21.9 66 11 2 1 44.481 88.963 0.455 2.86 48 60.7 14.3 67 8 8 0 44.928 89.856 0.458 2.83 12 476.1 218.2 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 2 8.795 17.59 5.03778 198.7 12.2 12.7 5.6 2 2 2 0 10.169 20.338 4.36285 649.9 39.9 41.4 5.6 3 3 2 1 13.507 27.013 3.298 130.6 8.0 8.3 5.6 4 4 0 0 14.459 28.918 3.085 1219.1 74.9 77.1 5.6 5 4 2 0 16.21 32.42 2.75931 1461.1 89.8 92.1 5.6 6 3 3 2 17.025 34.049 2.6309 123.5 7.6 7.8 5.7 7 2 2 4 17.806 35.613 2.51889 1129.7 69.4 71.0 5.7 8 4 3 1 18.559 37.119 2.42007 339.7 20.9 21.3 5.7 9 5 2 1 19.992 39.985 2.25297 562.5 34.6 35.2 5.7 10 1 1 6 22.631 45.262 2.00181 761.8 46.8 47.4 5.7 11 6 2 0 23.253 46.505 1.95113 305.6 18.8 19.0 5.7 12 4 4 4 25.624 51.249 1.78113 97.8 6.0 6.0 5.8 13 5 4 3 26.192 52.385 1.74514 16.3 1.0 1.0 5.8 14 6 4 0 26.752 53.504 1.71125 601.4 37.0 37.1 5.8 15 7 2 1 27.303 54.607 1.67926 105.0 6.5 6.5 5.8 16 6 4 2 27.847 55.695 1.649 1626.7 100.0 100.0 5.8 17 6 5 1 29.44 58.879 1.56718 35.6 2.2 2.2 5.8 18 8 0 0 29.958 59.917 1.5425 252.8 15.5 15.4 5.8 19 7 4 1 30.472 60.944 1.51895 31.5 1.9 1.9 5.8 20 2 2 8 31.983 63.965 1.45428 81.3 5.0 4.9 5.9 21 8 4 0 33.939 67.879 1.37965 376.3 23.1 22.7 5.9 22 8 4 2 34.897 69.794 1.3464 267.0 16.4 16.1 5.9 23 5 5 6 35.371 70.743 1.33066 35.9 2.2 2.2 5.9 24 6 6 4 35.843 71.686 1.31545 255.8 15.7 15.3 5.9 25 7 5 4 36.312 72.624 1.30075 60.2 3.7 3.6 6.0 26 9 3 2 37.243 74.486 1.27277 37.5 2.3 2.2 6.0 27 4 4 8 37.705 75.411 1.25945 41.3 2.5 2.5 6.0 28 8 5 3 38.166 76.332 1.24653 97.4 6.0 5.8 6.0 29 7 7 2 39.081 78.163 1.22184 19.1 1.2 1.1 6.0 30 7 6 5 40.895 81.791 1.17657 53.0 3.3 3.1 6.1 31 8 6 4 42.245 84.489 1.14574 258.4 15.9 15.1 6.1 32 9 6 1 42.693 85.386 1.13599 22.5 1.4 1.3 6.1 33 10 4 2 43.141 86.281 1.12648 382.9 23.5 22.2 6.1 34 10 5 1 44.481 88.963 1.09933 53.5 3.3 3.1 6.2 35 8 8 0 44.928 89.856 1.09071 218.2 13.4 12.5 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) |