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 *** *********************** JADEITE 18, t-diopside, syn, at 300'C, f-pyroxenes, sf-Ca-Na-pyroxenes, s-aegirine (Na,Ca)(Al,Fe)Si(2)O(6) Monoclinic C 2/c Z = 4 C2/c 15 .3 .16 Ref.Str.: Tribaudino M., Mantovani L. (2014) * Mineral. Mag., 78, 311-324 L: $Na0.53 Ca0.47 Al0.53 Fe0.47 Si2 O6$ R: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 9.616 alpha = 90.0 b = 8.804 beta = 106.67 c = 5.274 gamma = 90.0 Unit cell volume (cub. angs.) = 427.73 Molar volume ( cub.cm/mol.) = 64.41 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.3004 0.25 0.0 Na = 0.53, Ca = 0.47 2 0.0 0.9044 0.25 0.0 Al = 0.53, Fe = 0.47 3 0.2886 0.0923 0.2297 0.0 Si = 1.00 4 0.1128 0.0804 0.1344 0.0 O = 1.00 5 0.3602 0.2546 0.3063 0.0 O = 1.00 6 0.3517 0.0131 0.0009 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.3004 0.25 2 2 0.0 0.9044 0.25 3 3 0.2886 0.0923 0.2297 4 4 0.1128 0.0804 0.1344 5 5 0.3602 0.2546 0.3063 6 6 0.3517 0.0131 0.0009 7 1 0.0 0.6996 0.75 8 2 0.0 0.0956 0.75 9 3 0.7114 0.9077 0.7703 10 4 0.8872 0.9196 0.8656 11 5 0.6398 0.7454 0.6937 12 6 0.6483 0.9869 0.9991 13 3 0.2886 0.9077 0.7297 14 4 0.1128 0.9196 0.6344 15 5 0.3602 0.7454 0.8063 16 6 0.3517 0.9869 0.5009 17 3 0.7114 0.0923 0.2703 18 4 0.8872 0.0804 0.3656 19 5 0.6398 0.2546 0.1937 20 6 0.6483 0.0131 0.4991 21 1 0.5 0.1996 0.75 22 2 0.5 0.5956 0.75 23 3 0.7886 0.4077 0.7297 24 4 0.6128 0.4196 0.6344 25 5 0.8602 0.2454 0.8063 26 6 0.8517 0.4869 0.5009 27 1 0.5 0.8004 0.25 28 2 0.5 0.4044 0.25 29 3 0.2114 0.5923 0.2703 30 4 0.3872 0.5804 0.3656 31 5 0.1398 0.7546 0.1937 32 6 0.1483 0.5131 0.4991 33 3 0.7886 0.5923 0.2297 34 4 0.6128 0.5804 0.1344 35 5 0.8602 0.7546 0.3063 36 6 0.8517 0.5131 0.0009 37 3 0.2114 0.4077 0.7703 38 4 0.3872 0.4196 0.8656 39 5 0.1398 0.2454 0.6937 40 6 0.1483 0.4869 0.9991 X-ray density (g/cm cub.) = 3.47 MU (1/cm) = 225.86 Mass attenuation coefficient (cm**2/g) = 65.028 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Na ,Ca 2.88 8 2.3831 4 2.3831 4 2.3901 5 2.7501 6 2.4883 6 2.4883 6 2.3901 5 2.7501 6 2 Al ,Fe 2.592 6 2.0805 4 2.0107 4 2.0107 4 2.0805 4 1.9656 5 1.9656 5 3 Si 2.1 4 1.6231 4 1.5872 5 1.6523 6 1.6664 6 4 O 3.264 11 2.7561 5 2.6556 6 2.6374 4 2.993 4 2.993 4 2.6728 6 2.7768 4 2.9314 5 2.8889 5 3.231 5 2.8153 5 5 O 3.264 9 2.7561 4 2.6544 6 2.5812 6 2.915 5 2.9314 4 2.8889 4 3.231 4 2.8153 4 3.0109 6 6 O 3.264 8 2.6556 4 2.6544 5 2.8641 6 2.6728 4 2.5812 5 2.6471 6 2.6471 6 3.0109 5 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 0 8.079 16.158 0.079 98.32 4 26.1 146.3 2 2 0 0 11.198 22.396 0.109 50.14 2 17.3 16.4 3 1 1 -1 11.716 23.431 0.114 45.62 4 25.7 66.0 4 0 2 0 11.724 23.448 0.114 45.56 2 49.1 119.8 5 1 1 1 14.294 28.587 0.138 29.98 4 11.2 8.2 6 0 2 1 15.635 31.269 0.151 24.74 4 21.3 24.6 7 2 2 0 16.324 32.648 0.157 22.54 4 47.4 110.9 8 2 2 -1 17.519 35.039 0.168 19.33 4 159.6 1076.5 9 3 1 0 17.969 35.938 0.172 18.29 4 102.4 419.1 10 3 1 -1 18.14 36.28 0.174 17.91 4 68.5 183.6 11 1 3 0 18.656 37.312 0.179 16.84 4 1.0 0.0 12 2 0 -2 20.586 41.172 0.197 13.54 2 20.8 6.4 13 1 3 -1 20.601 41.202 0.197 13.51 4 97.5 281.1 14 0 0 2 20.737 41.474 0.198 13.32 2 171.7 429.3 15 1 1 -2 20.739 41.478 0.198 13.31 4 6.7 1.3 16 2 2 1 21.14 42.28 0.202 12.76 4 123.9 428.2 17 1 3 1 22.263 44.525 0.212 11.35 4 0.8 0.0 18 4 0 0 22.855 45.709 0.217 10.7 2 25.0 7.3 19 3 1 1 23.272 46.545 0.221 10.27 4 64.8 94.4 20 3 1 -2 23.685 47.37 0.225 9.87 4 9.9 2.1 21 1 1 2 23.955 47.909 0.227 9.62 4 85.4 153.3 22 2 2 -2 23.96 47.921 0.227 9.62 4 13.0 3.5 23 0 4 0 23.978 47.956 0.227 9.6 2 15.5 2.5 24 0 2 2 24.094 48.188 0.228 9.49 4 55.4 63.7 25 3 3 0 24.936 49.872 0.236 8.78 4 52.1 52.1 26 3 3 -1 25.067 50.135 0.237 8.68 4 103.7 204.0 27 4 2 -1 25.403 50.807 0.24 8.42 4 76.8 108.7 28 4 2 0 25.998 51.995 0.245 7.99 4 13.3 3.1 29 0 4 1 26.313 52.626 0.248 7.77 4 85.4 123.9 30 4 0 -2 26.373 52.746 0.248 7.73 2 115.1 112.0 31 2 0 2 26.746 53.492 0.252 7.49 2 91.8 69.0 32 2 4 0 26.77 53.539 0.252 7.47 4 4.0 0.3 33 1 3 -2 27.132 54.264 0.255 7.25 4 46.8 34.7 34 2 4 -1 27.589 55.177 0.259 6.98 4 47.6 34.6 35 5 1 -1 28.526 57.051 0.267 6.47 4 34.2 16.5 36 4 2 -2 29.241 58.481 0.273 6.12 4 34.4 15.8 37 3 3 1 29.245 58.491 0.273 6.11 4 47.6 30.3 38 2 2 2 29.589 59.179 0.276 5.95 4 28.5 10.6 39 3 3 -2 29.598 59.196 0.276 5.95 4 20.9 5.7 40 5 1 0 29.736 59.473 0.277 5.89 4 50.7 33.1 41 1 3 2 29.829 59.658 0.278 5.85 4 38.6 19.1 42 2 4 1 30.259 60.519 0.282 5.66 4 29.6 10.8 43 4 2 1 30.848 61.697 0.287 5.43 4 37.1 16.3 44 1 5 0 31.143 62.287 0.289 5.31 4 106.9 132.7 45 1 1 -3 31.451 62.902 0.292 5.2 4 15.0 2.6 46 5 1 -2 31.485 62.97 0.292 5.19 4 19.5 4.3 47 3 1 2 31.93 63.86 0.296 5.03 4 45.2 22.4 48 3 1 -3 32.488 64.976 0.3 4.84 4 62.2 41.0 49 2 4 -2 32.506 65.012 0.3 4.84 4 6.1 0.4 50 1 5 -1 32.517 65.034 0.3 4.84 4 31.5 10.5 51 0 4 2 32.616 65.231 0.301 4.8 4 75.8 60.3 52 2 2 -3 33.33 66.66 0.307 4.59 4 131.9 174.5 53 4 4 -1 33.703 67.405 0.31 4.48 4 10.5 1.1 54 1 5 1 33.751 67.503 0.311 4.47 4 7.5 0.5 55 5 3 -1 33.872 67.745 0.312 4.43 4 133.7 173.2 56 4 4 0 34.204 68.408 0.314 4.34 4 89.5 76.1 57 0 2 3 34.657 69.313 0.318 4.23 4 25.7 6.1 58 5 1 1 34.859 69.718 0.319 4.18 4 21.4 4.2 59 5 3 0 34.976 69.953 0.32 4.15 4 28.8 7.5 60 1 1 3 35.148 70.296 0.322 4.11 4 18.6 3.1 61 6 0 0 35.633 71.266 0.326 4.0 2 99.2 43.0 62 3 5 0 35.844 71.688 0.327 3.95 4 86.1 64.0 63 3 5 -1 35.95 71.9 0.328 3.93 4 13.4 1.5 64 6 0 -2 36.057 72.114 0.329 3.91 2 119.3 60.8 65 6 2 -1 36.443 72.887 0.332 3.83 4 59.8 30.0 66 1 3 -3 36.56 73.121 0.333 3.8 4 133.6 148.6 67 4 0 2 36.578 73.156 0.333 3.8 2 129.6 69.7 68 5 3 -2 36.592 73.184 0.333 3.8 4 26.2 5.7 69 4 2 -3 36.623 73.247 0.333 3.79 4 39.8 13.1 70 3 3 2 37.007 74.014 0.336 3.72 4 11.9 1.1 71 4 4 -2 37.017 74.035 0.337 3.72 4 23.3 4.4 72 2 4 2 37.327 74.655 0.339 3.66 4 27.6 6.1 73 3 3 -3 37.529 75.057 0.341 3.62 4 41.6 13.7 74 0 6 0 37.559 75.119 0.341 3.62 2 119.6 56.6 75 1 5 -2 37.65 75.3 0.341 3.6 4 20.7 3.4 76 5 1 -3 38.067 76.134 0.345 3.53 4 37.3 10.8 77 6 2 0 38.098 76.196 0.345 3.53 4 13.8 1.5 78 4 4 1 38.457 76.914 0.348 3.47 4 20.6 3.2 79 6 2 -2 38.512 77.023 0.348 3.46 4 43.0 14.0 80 4 2 2 39.021 78.043 0.352 3.39 4 59.8 26.5 81 0 6 1 39.403 78.806 0.355 3.33 4 33.6 8.2 82 3 5 1 39.455 78.911 0.355 3.33 4 26.1 4.9 83 3 5 -2 39.763 79.525 0.358 3.29 4 132.1 125.3 84 5 3 1 39.772 79.544 0.358 3.28 4 163.8 192.7 85 2 6 0 39.775 79.549 0.358 3.28 4 16.3 1.9 86 1 5 2 39.965 79.93 0.359 3.26 4 73.5 38.5 87 1 3 3 40.048 80.095 0.36 3.25 4 28.6 5.8 88 2 2 3 40.412 80.823 0.362 3.2 4 95.0 63.2 89 2 6 -1 40.45 80.9 0.363 3.2 4 18.2 2.3 90 2 4 -3 40.731 81.463 0.365 3.17 4 59.8 24.7 91 7 1 -1 41.243 82.485 0.369 3.11 4 22.2 3.3 92 0 4 3 41.971 83.942 0.374 3.04 4 29.9 6.0 93 7 1 -2 42.683 85.365 0.379 2.98 4 118.4 91.3 94 2 0 -4 42.723 85.445 0.379 2.98 2 2.5 0.0 95 2 6 1 42.727 85.454 0.379 2.98 4 2.4 0.0 96 5 3 -3 42.864 85.728 0.38 2.96 4 84.5 46.3 97 3 1 3 43.052 86.103 0.382 2.95 4 28.3 5.2 98 5 1 2 43.281 86.562 0.383 2.93 4 28.8 5.3 99 6 2 1 43.35 86.7 0.384 2.93 4 87.3 48.8 100 7 1 0 43.412 86.824 0.384 2.92 4 55.3 19.5 101 5 5 -1 43.612 87.224 0.386 2.91 4 16.8 1.8 102 6 4 -1 43.666 87.333 0.386 2.91 4 4.9 0.2 103 3 1 -4 43.757 87.514 0.387 2.9 4 101.0 64.7 104 4 4 -3 43.839 87.677 0.387 2.89 4 21.4 2.9 105 1 1 -4 43.956 87.912 0.388 2.89 4 43.2 11.8 106 6 2 -3 44.156 88.311 0.389 2.87 4 20.3 2.6 107 5 5 0 44.642 89.284 0.393 2.85 4 0.8 0.0 108 4 0 -4 44.687 89.374 0.393 2.84 2 82.4 21.1 109 2 6 -2 44.726 89.453 0.393 2.84 4 62.4 24.2 110 0 6 2 44.826 89.652 0.394 2.84 4 122.5 93.1 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 0 8.079 16.158 6.36468 146.3 13.6 13.8 5.6 2 2 0 0 11.198 22.396 4.60593 16.4 1.5 1.5 5.6 3 0 2 0 11.724 23.448 4.402 185.8 17.3 17.4 5.6 4 0 2 1 15.635 31.269 3.31896 24.6 2.3 2.3 5.6 5 2 2 0 16.324 32.648 3.18234 110.9 10.3 10.3 5.6 6 2 2 -1 17.519 35.039 2.97134 1076.5 100.0 100.0 5.7 7 3 1 0 17.969 35.938 2.89934 419.1 38.9 38.9 5.7 8 3 1 -1 18.14 36.28 2.87296 183.6 17.1 17.0 5.7 9 1 3 -1 20.601 41.202 2.54209 287.5 26.7 26.6 5.7 10 0 0 2 20.737 41.474 2.52617 430.6 40.0 39.7 5.7 11 2 2 1 21.14 42.28 2.48014 428.2 39.8 39.5 5.7 12 3 1 1 23.272 46.545 2.26388 94.4 8.8 8.7 5.7 13 1 1 2 23.955 47.909 2.20304 159.4 14.8 14.6 5.7 14 0 2 2 24.094 48.188 2.19103 63.7 5.9 5.8 5.7 15 3 3 0 24.936 49.872 2.12156 52.1 4.8 4.8 5.7 16 3 3 -1 25.067 50.135 2.11116 204.0 18.9 18.7 5.7 17 4 2 -1 25.403 50.807 2.08504 108.7 10.1 9.9 5.8 18 0 4 1 26.313 52.626 2.01784 123.9 11.5 11.3 5.8 19 4 0 -2 26.373 52.746 2.0136 112.0 10.4 10.2 5.8 20 2 0 2 26.746 53.492 1.98753 69.3 6.4 6.3 5.8 21 1 3 -2 27.132 54.264 1.96137 34.7 3.2 3.2 5.8 22 2 4 -1 27.589 55.177 1.93137 34.6 3.2 3.1 5.8 23 5 1 -1 28.526 57.051 1.87301 16.5 1.5 1.5 5.8 24 3 3 1 29.245 58.491 1.83085 46.2 4.3 4.2 5.8 25 2 2 2 29.589 59.179 1.81145 16.2 1.5 1.5 5.8 26 5 1 0 29.736 59.473 1.80331 33.1 3.1 3.0 5.8 27 1 3 2 29.829 59.658 1.79822 19.1 1.8 1.7 5.8 28 2 4 1 30.259 60.519 1.77502 10.8 1.0 1.0 5.8 29 4 2 1 30.848 61.697 1.74438 16.3 1.5 1.5 5.8 30 1 5 0 31.143 62.287 1.72949 132.7 12.3 11.9 5.8 31 3 1 2 31.93 63.86 1.69122 22.4 2.1 2.0 5.9 32 3 1 -3 32.488 64.976 1.66529 51.9 4.8 4.6 5.9 33 0 4 2 32.616 65.231 1.65948 60.3 5.6 5.4 5.9 34 2 2 -3 33.33 66.66 1.62788 174.5 16.2 15.6 5.9 35 5 3 -1 33.872 67.745 1.60486 173.2 16.1 15.4 5.9 36 4 4 0 34.204 68.408 1.59117 76.1 7.1 6.8 5.9 37 6 0 0 35.633 71.266 1.53531 43.0 4.0 3.8 5.9 38 3 5 0 35.844 71.688 1.52748 64.0 5.9 5.7 5.9 39 6 0 -2 36.057 72.114 1.51967 60.8 5.6 5.4 5.9 40 6 2 -1 36.443 72.887 1.50575 30.0 2.8 2.6 6.0 41 1 3 -3 36.56 73.121 1.5016 218.3 20.3 19.3 6.0 42 4 2 -3 36.623 73.247 1.49938 13.1 1.2 1.2 6.0 43 3 3 -3 37.529 75.057 1.46835 13.7 1.3 1.2 6.0 44 0 6 0 37.559 75.119 1.46733 56.6 5.3 5.0 6.0 45 6 2 -2 38.512 77.023 1.43648 14.0 1.3 1.2 6.0 46 4 2 2 39.021 78.043 1.42066 26.5 2.5 2.3 6.0 47 5 3 1 39.772 79.544 1.39818 319.9 29.7 27.9 6.0 48 1 5 2 39.965 79.93 1.39255 38.5 3.6 3.3 6.0 49 2 2 3 40.412 80.823 1.37976 63.2 5.9 5.5 6.1 50 2 4 -3 40.731 81.463 1.37079 24.7 2.3 2.1 6.1 51 7 1 -2 42.683 85.365 1.31938 91.3 8.5 7.8 6.1 52 5 3 -3 42.864 85.728 1.31488 46.3 4.3 4.0 6.1 53 6 2 1 43.35 86.7 1.30302 48.8 4.5 4.2 6.1 54 7 1 0 43.412 86.824 1.30152 19.5 1.8 1.7 6.1 55 3 1 -4 43.757 87.514 1.29332 64.7 6.0 5.5 6.2 56 1 1 -4 43.956 87.912 1.28865 11.8 1.1 1.0 6.2 57 4 0 -4 44.687 89.374 1.27193 21.1 2.0 1.8 6.2 58 2 6 -2 44.726 89.453 1.27104 24.2 2.2 2.1 6.2 59 0 6 2 44.826 89.652 1.26882 93.1 8.6 7.9 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) |