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 5, t-garnet, Co-analogue, at 0.0001 GPa Co(3)Al(2)Si(3)O(12) Cubic I a3d Z = 8 Ia3d 10 .2 .10 Ref.Str.: Taran M.N., Nestola F., Ohashi H., Koch-Muller M., Balic-Zunic T. (2007) * Amer. Miner., 22, 159-169 R: High-pressure X-ray diffraction studies. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 11.4586 alpha = 90.0 b = 11.4586 beta = 90.0 c = 11.4586 gamma = 90.0 Unit cell volume (cub. angs.) = 1504.51 Molar volume ( cub.cm/mol.) = 113.28 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.125 0.0 0.25 0.0 Co = 1.00 2 0.0 0.0 0.0 0.0 Al = 1.00 3 0.375 0.0 0.25 0.0 Si = 1.00 4 0.0338 0.0506 0.6528 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.125 0.0 0.25 2 2 0.0 0.0 0.0 3 3 0.375 0.0 0.25 4 4 0.0338 0.0506 0.6528 5 1 0.875 0.0 0.75 6 3 0.625 0.0 0.75 7 4 0.9662 0.9494 0.3472 8 1 0.75 0.375 0.0 9 1 0.375 0.0 0.75 10 1 0.75 0.625 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 0.625 0.0 15 3 0.125 0.0 0.75 16 3 0.75 0.375 0.5 17 4 0.6994 0.2838 0.4028 18 4 0.4662 0.9494 0.1528 19 4 0.8006 0.7162 0.9028 20 1 0.75 0.125 0.5 21 1 0.625 0.0 0.25 22 1 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 0.8006 0.2162 0.0972 27 4 0.5338 0.0506 0.8472 28 4 0.6994 0.7838 0.5972 29 2 0.0 0.0 0.5 30 4 0.9662 0.0506 0.1528 31 4 0.0338 0.9494 0.8472 32 1 0.25 0.375 0.5 33 1 0.25 0.625 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 0.625 0.5 38 3 0.25 0.375 0.0 39 4 0.3006 0.2838 0.9028 40 4 0.5338 0.9494 0.6528 41 4 0.1994 0.7162 0.4028 42 1 0.25 0.125 0.0 43 1 0.25 0.875 0.5 44 3 0.25 0.875 0.0 45 3 0.25 0.125 0.5 46 4 0.1994 0.2162 0.5972 47 4 0.4662 0.0506 0.3472 48 4 0.3006 0.7838 0.0972 49 1 0.375 0.5 0.25 50 2 0.5 0.5 0.5 51 3 0.125 0.5 0.25 52 4 0.4662 0.4494 0.8472 53 1 0.625 0.5 0.75 54 3 0.875 0.5 0.75 55 4 0.5338 0.5506 0.1528 56 1 0.125 0.5 0.75 57 2 0.0 0.5 0.0 58 3 0.375 0.5 0.75 59 4 0.0338 0.5506 0.3472 60 1 0.875 0.5 0.25 61 3 0.625 0.5 0.25 62 4 0.9662 0.4494 0.6528 63 2 0.5 0.5 0.0 64 4 0.5338 0.4494 0.3472 65 4 0.4662 0.5506 0.6528 66 2 0.0 0.5 0.5 67 4 0.9662 0.5506 0.8472 68 4 0.0338 0.4494 0.1528 69 1 0.0 0.25 0.125 70 3 0.0 0.25 0.375 71 4 0.0506 0.6528 0.0338 72 4 0.6528 0.0338 0.0506 73 1 0.0 0.75 0.875 74 3 0.0 0.75 0.625 75 4 0.9494 0.3472 0.9662 76 4 0.3472 0.9662 0.9494 77 1 0.0 0.75 0.375 78 1 0.5 0.75 0.625 79 3 0.0 0.75 0.125 80 3 0.5 0.75 0.375 81 4 0.2838 0.4028 0.6994 82 4 0.4028 0.6994 0.2838 83 4 0.9494 0.1528 0.4662 84 4 0.1528 0.4662 0.9494 85 4 0.7162 0.9028 0.8006 86 4 0.9028 0.8006 0.7162 87 1 0.5 0.75 0.125 88 1 0.0 0.25 0.625 89 3 0.5 0.75 0.875 90 3 0.0 0.25 0.875 91 4 0.2162 0.0972 0.8006 92 4 0.0972 0.8006 0.2162 93 4 0.0506 0.8472 0.5338 94 4 0.8472 0.5338 0.0506 95 4 0.7838 0.5972 0.6994 96 4 0.5972 0.6994 0.7838 97 4 0.0506 0.1528 0.9662 98 4 0.1528 0.9662 0.0506 99 4 0.9494 0.8472 0.0338 100 4 0.8472 0.0338 0.9494 101 1 0.5 0.25 0.375 102 3 0.5 0.25 0.625 103 4 0.2838 0.9028 0.3006 104 4 0.9028 0.3006 0.2838 105 4 0.9494 0.6528 0.5338 106 4 0.6528 0.5338 0.9494 107 4 0.7162 0.4028 0.1994 108 4 0.4028 0.1994 0.7162 109 1 0.5 0.25 0.875 110 3 0.5 0.25 0.125 111 4 0.2162 0.5972 0.1994 112 4 0.5972 0.1994 0.2162 113 4 0.0506 0.3472 0.4662 114 4 0.3472 0.4662 0.0506 115 4 0.7838 0.0972 0.3006 116 4 0.0972 0.3006 0.7838 117 4 0.4494 0.8472 0.4662 118 4 0.8472 0.4662 0.4494 119 4 0.5506 0.1528 0.5338 120 4 0.1528 0.5338 0.5506 121 4 0.5506 0.3472 0.0338 122 4 0.3472 0.0338 0.5506 123 4 0.4494 0.6528 0.9662 124 4 0.6528 0.9662 0.4494 125 4 0.4494 0.3472 0.5338 126 4 0.3472 0.5338 0.4494 127 4 0.5506 0.6528 0.4662 128 4 0.6528 0.4662 0.5506 129 4 0.5506 0.8472 0.9662 130 4 0.8472 0.9662 0.5506 131 4 0.4494 0.1528 0.0338 132 4 0.1528 0.0338 0.4494 133 2 0.25 0.25 0.75 134 2 0.25 0.75 0.25 135 4 0.3006 0.2162 0.4028 136 4 0.1994 0.7838 0.9028 137 4 0.1994 0.2838 0.0972 138 4 0.3006 0.7162 0.5972 139 2 0.75 0.25 0.25 140 2 0.75 0.75 0.75 141 4 0.6994 0.2162 0.9028 142 4 0.8006 0.7838 0.4028 143 4 0.8006 0.2838 0.5972 144 4 0.6994 0.7162 0.0972 145 4 0.7162 0.0972 0.6994 146 4 0.5972 0.8006 0.2838 147 4 0.2838 0.5972 0.8006 148 4 0.0972 0.6994 0.7162 149 4 0.7838 0.4028 0.8006 150 4 0.9028 0.6994 0.2162 151 4 0.2162 0.9028 0.6994 152 4 0.4028 0.8006 0.7838 153 4 0.7162 0.5972 0.3006 154 4 0.0972 0.1994 0.2838 155 4 0.2838 0.0972 0.1994 156 4 0.5972 0.3006 0.7162 157 4 0.7838 0.9028 0.1994 158 4 0.4028 0.3006 0.2162 159 4 0.2162 0.4028 0.3006 160 4 0.9028 0.1994 0.7838 X-ray density (g/cm cub.) = 4.48 MU (1/cm) = 230.533 Mass attenuation coefficient (cm**2/g) = 51.513 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Co 2.568 8 2.2108 4 2.2108 4 2.3392 4 2.3392 4 2.2108 4 2.3392 4 2.3392 4 2.2108 4 2 Al 2.316 6 1.8846 4 1.8846 4 1.8846 4 1.8846 4 1.8846 4 1.8846 4 3 Si 2.1 4 1.6336 4 1.6336 4 1.6336 4 1.6336 4 4 O 3.264 9 2.5113 4 2.7581 4 2.6227 4 2.7426 4 2.7071 4 2.6227 4 2.7071 4 2.7426 4 2.7228 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 11.023 22.047 0.107 51.81 24 76.4 320.6 2 2 2 0 12.755 25.511 0.123 38.16 12 80.3 130.4 3 3 2 1 16.982 33.964 0.163 20.69 48 67.3 198.6 4 4 0 0 18.194 36.389 0.175 17.79 6 447.5 944.4 5 4 2 0 20.432 40.864 0.195 13.76 24 468.5 3202.8 6 3 3 2 21.477 42.955 0.205 12.31 24 68.2 60.7 7 2 2 4 22.483 44.967 0.214 11.11 24 239.5 675.6 8 4 3 1 23.455 46.91 0.222 10.09 48 113.0 273.3 9 5 2 1 25.312 50.625 0.239 8.49 48 177.4 566.2 10 4 4 0 26.204 52.409 0.247 7.84 12 174.3 126.4 11 1 1 6 28.763 57.527 0.269 6.35 24 227.3 347.7 12 5 3 2 28.763 57.527 0.269 6.35 48 164.2 362.9 13 6 2 0 29.584 59.168 0.276 5.96 24 15.7 1.5 14 5 4 1 30.39 60.781 0.283 5.61 48 20.2 4.9 15 6 3 1 31.967 63.934 0.296 5.02 48 38.9 16.1 16 4 4 4 32.739 65.478 0.302 4.76 8 552.8 514.7 17 5 4 3 33.502 67.004 0.309 4.54 48 26.7 6.9 18 6 4 0 34.257 68.513 0.315 4.33 24 473.5 1029.5 19 3 3 6 35.003 70.006 0.321 4.14 24 81.2 29.0 20 5 5 2 35.003 70.006 0.321 4.14 24 121.9 65.3 21 7 2 1 35.003 70.006 0.321 4.14 48 65.9 38.2 22 6 4 2 35.743 71.486 0.327 3.97 48 367.0 1135.0 23 6 5 1 37.926 75.852 0.344 3.56 48 76.3 43.9 24 7 3 2 37.926 75.852 0.344 3.56 48 18.6 2.6 25 8 0 0 38.644 77.288 0.349 3.44 6 602.6 331.3 26 7 4 1 39.358 78.716 0.354 3.34 48 64.5 29.5 27 8 2 0 40.068 80.137 0.36 3.25 24 49.2 8.3 28 6 5 3 40.776 81.551 0.365 3.16 48 1.8 0.0 29 2 2 8 41.48 82.961 0.37 3.09 24 26.8 2.4 30 6 6 0 41.48 82.961 0.37 3.09 12 84.5 11.7 31 7 4 3 42.183 84.366 0.375 3.02 48 39.6 10.1 32 8 3 1 42.183 84.366 0.375 3.02 48 12.5 1.0 33 7 5 2 43.583 87.167 0.385 2.91 48 14.1 1.2 34 8 4 0 44.282 88.564 0.39 2.87 24 303.3 279.7 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 11.023 22.047 4.67795 320.6 10.0 10.2 5.6 2 2 2 0 12.755 25.511 4.05123 130.4 4.1 4.1 5.6 3 3 2 1 16.982 33.964 3.06244 198.6 6.2 6.2 5.7 4 4 0 0 18.194 36.389 2.86465 944.4 29.5 29.6 5.7 5 4 2 0 20.432 40.864 2.56222 3202.8 100.0 100.0 5.7 6 3 3 2 21.477 42.955 2.44298 60.7 1.9 1.9 5.7 7 2 2 4 22.483 44.967 2.33898 675.6 21.1 21.0 5.7 8 4 3 1 23.455 46.91 2.24722 273.3 8.5 8.5 5.7 9 5 2 1 25.312 50.625 2.09204 566.2 17.7 17.5 5.8 10 4 4 0 26.204 52.409 2.02561 126.4 3.9 3.9 5.8 11 5 3 2 28.763 57.527 1.85883 710.6 22.2 21.7 5.8 12 4 4 4 32.739 65.478 1.65391 514.7 16.1 15.6 5.9 13 6 4 0 34.257 68.513 1.58902 1029.5 32.1 31.0 5.9 14 7 2 1 35.003 70.006 1.55932 132.5 4.1 4.0 5.9 15 6 4 2 35.743 71.486 1.53122 1135.0 35.4 34.0 5.9 16 6 5 1 37.926 75.852 1.45524 46.5 1.5 1.4 6.0 17 8 0 0 38.644 77.288 1.43233 331.3 10.3 9.8 6.0 18 8 4 0 44.282 88.564 1.28111 279.7 8.7 8.0 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) |