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 *** *********************** CLINOFERROSILITE 11, t-diopside, at 825'C, f-pyroxenes, sf-Mg-Fe-pyroxenes, s-clinoenstatite Mg(0.31)Fe(0.67)Ca(0.015)SiO(3) Monoclinic C 2/c Z = 8 R =0.035 NR =669 30 .5 .1990 Ref.Str.: J.R.Smyth (1974) * Amer. Mineral., 59, 1069-1082 Reserv: Clinohypersthene. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 9.87 alpha = 90.0 b = 9.054 beta = 110.15 c = 5.328 gamma = 90.0 Unit cell volume (cub. angs.) = 446.98 Molar volume ( cub.cm/mol.) = 33.65 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.9014 0.25 1.99 Mg = 0.5 , Fe = 0.5 2 0.0 0.263 0.25 2.76 Mg = 0.13, Fe = 0.83, Ca = 0.03 3 0.2967 0.0893 0.2698 1.58 Si = 1.00 4 0.124 0.0901 0.1567 1.8 O = 1.00 5 0.3783 0.2403 0.3619 2.7 O = 1.00 6 0.351 0.0098 0.0493 3.3 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.9014 0.25 2 2 0.0 0.263 0.25 3 3 0.2967 0.0893 0.2698 4 4 0.124 0.0901 0.1567 5 5 0.3783 0.2403 0.3619 6 6 0.351 0.0098 0.0493 7 1 0.0 0.0986 0.75 8 2 0.0 0.737 0.75 9 3 0.7033 0.9107 0.7302 10 4 0.876 0.9099 0.8433 11 5 0.6217 0.7597 0.6381 12 6 0.649 0.9902 0.9507 13 3 0.2967 0.9107 0.7698 14 4 0.124 0.9099 0.6567 15 5 0.3783 0.7597 0.8619 16 6 0.351 0.9902 0.5493 17 3 0.7033 0.0893 0.2302 18 4 0.876 0.0901 0.3433 19 5 0.6217 0.2403 0.1381 20 6 0.649 0.0098 0.4507 21 1 0.5 0.5986 0.75 22 2 0.5 0.237 0.75 23 3 0.7967 0.4107 0.7698 24 4 0.624 0.4099 0.6567 25 5 0.8783 0.2597 0.8619 26 6 0.851 0.4902 0.5493 27 1 0.5 0.4014 0.25 28 2 0.5 0.763 0.25 29 3 0.2033 0.5893 0.2302 30 4 0.376 0.5901 0.3433 31 5 0.1217 0.7403 0.1381 32 6 0.149 0.5098 0.4507 33 3 0.7967 0.5893 0.2698 34 4 0.624 0.5901 0.1567 35 5 0.8783 0.7403 0.3619 36 6 0.851 0.5098 0.0493 37 3 0.2033 0.4107 0.7302 38 4 0.376 0.4099 0.8433 39 5 0.1217 0.2597 0.6381 40 6 0.149 0.4902 0.9507 X-ray density (g/cm cub.) = 3.61 MU (1/cm) = 179.875 Mass attenuation coefficient (cm**2/g) = 49.769 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Mg ,Fe 2.592 6 2.2546 4 2.091 4 2.091 4 2.2546 4 2.1022 5 2.1022 5 2 Mg ,Fe ,Ca 2.88 6 2.1482 4 2.1482 4 2.0021 5 2.6862 6 2.6862 6 2.0021 5 3 Si 2.1 4 1.6003 4 1.5768 5 1.6184 6 1.6613 6 4 O 3.264 11 2.7302 5 2.5998 6 2.937 4 3.1239 4 3.1239 4 2.6428 6 2.9422 4 2.8428 5 3.1685 5 2.9962 5 3.1544 5 5 O 3.264 8 2.7302 4 2.6254 6 2.5263 6 3.0277 5 2.8428 4 3.1685 4 2.9962 4 3.1544 4 6 O 3.264 8 2.5998 4 2.6254 5 3.1659 6 2.6428 4 2.5263 5 2.6699 6 2.6699 6 2.9818 6 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 7.939 15.879 0.077 101.88 4 23.2 109.5 2 2 0 0 11.132 22.263 0.108 50.76 2 57.6 168.5 3 0 2 0 11.396 22.791 0.11 48.34 2 3.2 0.5 4 1 1 -1 11.414 22.828 0.111 48.18 4 33.3 107.1 5 1 1 1 14.531 29.061 0.14 28.95 4 1.4 0.1 6 0 2 1 15.456 30.911 0.149 25.36 4 49.6 125.1 7 2 2 0 16.036 32.073 0.154 23.42 4 99.4 462.9 8 2 2 -1 16.9 33.799 0.162 20.91 4 153.8 989.8 9 3 1 -1 17.45 34.9 0.168 19.5 4 87.7 300.5 10 3 1 0 17.817 35.635 0.171 18.63 4 108.2 436.9 11 1 3 0 18.162 36.323 0.174 17.86 4 20.2 14.6 12 1 3 -1 20.024 40.047 0.191 14.4 4 123.8 441.9 13 2 0 -2 20.057 40.113 0.192 14.35 2 3.4 0.2 14 1 1 -2 20.549 41.098 0.196 13.59 4 24.1 15.8 15 0 0 2 20.956 41.912 0.2 13.01 2 180.0 421.8 16 2 2 1 21.311 42.621 0.203 12.53 4 89.9 202.8 17 1 3 1 22.057 44.115 0.21 11.59 4 58.8 80.4 18 4 0 0 22.714 45.428 0.216 10.85 2 33.5 12.2 19 3 1 -2 22.801 45.602 0.217 10.76 4 7.1 1.1 20 0 4 0 23.276 46.553 0.221 10.27 2 22.0 5.0 21 2 2 -2 23.316 46.631 0.221 10.23 4 23.6 11.4 22 3 1 1 23.678 47.357 0.224 9.88 4 61.1 73.9 23 0 2 2 24.117 48.233 0.228 9.47 4 42.9 34.9 24 3 3 -1 24.197 48.395 0.229 9.4 4 130.9 322.5 25 1 1 2 24.409 48.819 0.231 9.22 4 65.3 78.8 26 3 3 0 24.48 48.96 0.232 9.16 4 25.6 12.0 27 4 2 -1 24.543 49.087 0.232 9.1 4 61.0 67.7 28 4 0 -2 25.243 50.486 0.238 8.54 2 134.6 155.0 29 0 4 1 25.705 51.411 0.242 8.19 4 59.0 57.0 30 4 2 0 25.706 51.411 0.242 8.19 4 39.1 25.0 31 2 4 0 26.092 52.183 0.246 7.92 4 42.8 29.0 32 1 3 -2 26.657 53.314 0.251 7.54 4 0.4 0.0 33 2 4 -1 26.681 53.362 0.251 7.53 4 58.6 51.7 34 2 0 2 27.468 54.937 0.258 7.05 2 111.1 87.0 35 5 1 -1 27.641 55.283 0.259 6.95 4 0.7 0.0 36 4 2 -2 28.035 56.069 0.263 6.73 4 11.0 1.6 37 3 3 -2 28.54 57.079 0.267 6.46 4 31.7 13.0 38 3 3 1 29.291 58.582 0.273 6.09 4 44.8 24.5 39 5 1 0 29.516 59.032 0.275 5.99 4 36.6 16.1 40 1 3 2 29.924 59.848 0.279 5.81 4 29.7 10.2 41 2 4 1 29.947 59.893 0.279 5.8 4 43.5 22.0 42 5 1 -2 30.113 60.225 0.28 5.73 4 6.1 0.4 43 2 2 2 30.119 60.238 0.281 5.72 4 78.2 70.1 44 1 5 0 30.219 60.437 0.281 5.68 4 88.2 88.6 45 4 2 1 31.157 62.314 0.289 5.31 4 56.3 33.7 46 1 1 -3 31.384 62.768 0.291 5.22 4 42.2 18.6 47 1 5 -1 31.525 63.051 0.292 5.17 4 32.0 10.6 48 2 4 -2 31.549 63.099 0.292 5.16 4 59.3 36.4 49 3 1 -3 31.589 63.178 0.293 5.15 4 38.3 15.1 50 0 4 2 32.207 64.414 0.298 4.94 4 43.3 18.5 51 4 4 -1 32.561 65.122 0.301 4.82 4 5.0 0.2 52 2 2 -3 32.757 65.513 0.302 4.76 4 123.9 146.2 53 3 1 2 32.765 65.531 0.303 4.76 4 66.5 42.1 54 5 3 -1 32.792 65.583 0.303 4.75 4 145.9 202.5 55 1 5 1 33.035 66.069 0.305 4.67 4 22.4 4.7 56 4 4 0 33.539 67.077 0.309 4.53 4 25.7 6.0 57 6 0 -2 34.491 68.981 0.317 4.27 2 104.2 46.4 58 5 3 0 34.499 68.998 0.317 4.27 4 5.9 0.3 59 3 5 -1 34.705 69.41 0.318 4.22 4 66.2 37.0 60 0 2 3 34.869 69.738 0.32 4.18 4 5.4 0.2 61 3 5 0 34.931 69.862 0.32 4.16 4 54.1 24.4 62 5 3 -2 35.048 70.097 0.321 4.13 4 18.6 2.9 63 4 2 -3 35.258 70.515 0.323 4.08 4 1.2 0.0 64 5 1 1 35.315 70.63 0.323 4.07 4 1.6 0.0 65 6 2 -1 35.373 70.746 0.324 4.06 4 27.0 5.9 66 6 0 0 35.394 70.788 0.324 4.05 2 104.8 44.5 67 4 4 -2 35.549 71.098 0.325 4.02 4 0.0 0.0 68 1 1 3 35.823 71.646 0.327 3.96 4 6.4 0.3 69 1 3 -3 36.228 72.456 0.33 3.87 4 109.9 93.6 70 0 6 0 36.352 72.705 0.331 3.85 2 145.0 80.9 71 5 1 -3 36.399 72.798 0.332 3.84 4 14.6 1.6 72 3 3 -3 36.419 72.839 0.332 3.83 4 73.5 41.4 73 1 5 -2 36.717 73.434 0.334 3.77 4 38.4 11.1 74 6 2 -2 36.852 73.704 0.335 3.75 4 62.5 29.3 75 2 4 2 37.401 74.801 0.34 3.65 4 33.4 8.1 76 3 3 2 37.523 75.046 0.34 3.63 4 15.3 1.7 77 4 0 2 37.593 75.185 0.341 3.61 2 93.7 31.8 78 6 2 0 37.732 75.464 0.342 3.59 4 7.4 0.4 79 0 6 1 38.253 76.506 0.346 3.5 4 8.5 0.5 80 3 5 -2 38.317 76.634 0.347 3.49 4 71.3 35.6 81 4 4 1 38.34 76.68 0.347 3.49 4 7.2 0.4 82 2 6 0 38.565 77.13 0.348 3.45 4 29.3 6.0 83 3 5 1 38.969 77.938 0.352 3.39 4 51.4 18.0 84 2 6 -1 39.045 78.091 0.352 3.38 4 14.2 1.4 85 1 5 2 39.524 79.049 0.356 3.32 4 32.4 7.0 86 2 4 -3 39.808 79.616 0.358 3.28 4 60.0 23.7 87 4 2 2 39.885 79.769 0.358 3.27 4 8.0 0.4 88 5 3 1 39.946 79.892 0.359 3.26 4 161.7 170.8 89 7 1 -1 40.112 80.223 0.36 3.24 4 35.5 8.2 90 1 3 3 40.434 80.867 0.363 3.2 4 82.9 44.0 91 7 1 -2 40.847 81.695 0.366 3.15 4 90.2 51.4 92 5 3 -3 40.988 81.976 0.367 3.14 4 78.7 38.9 93 2 2 3 41.293 82.585 0.369 3.11 4 39.8 9.9 94 0 4 3 41.782 83.565 0.372 3.06 4 23.0 3.2 95 2 6 1 41.807 83.614 0.373 3.06 4 3.8 0.1 96 6 2 -3 42.029 84.057 0.374 3.04 4 24.3 3.6 97 5 5 -1 42.1 84.2 0.375 3.03 4 22.9 3.2 98 4 4 -3 42.15 84.3 0.375 3.02 4 22.6 3.1 99 6 4 -1 42.26 84.519 0.376 3.01 4 1.2 0.0 100 2 0 -4 42.348 84.696 0.377 3.01 2 16.8 0.9 101 3 1 -4 42.853 85.706 0.38 2.97 4 46.2 12.7 102 7 1 0 43.072 86.143 0.382 2.95 4 52.9 16.5 103 2 6 -2 43.221 86.442 0.383 2.94 4 30.6 5.5 104 4 0 -4 43.306 86.613 0.383 2.93 2 135.0 53.5 105 6 4 -2 43.671 87.343 0.386 2.91 4 0.0 0.0 106 5 5 0 43.679 87.359 0.386 2.91 4 17.0 1.7 107 6 2 1 43.73 87.46 0.386 2.9 4 31.6 5.8 108 0 6 2 43.812 87.623 0.387 2.9 4 120.9 84.7 109 1 1 -4 44.035 88.069 0.389 2.88 4 23.3 3.1 110 4 6 -1 44.132 88.264 0.389 2.88 4 9.8 0.6 111 5 5 -2 44.194 88.389 0.39 2.87 4 3.7 0.1 112 1 7 0 44.287 88.573 0.39 2.87 4 4.4 0.1 113 3 1 3 44.339 88.678 0.391 2.86 4 31.0 5.5 114 5 1 2 44.402 88.804 0.391 2.86 4 39.4 8.9 115 6 4 0 44.52 89.04 0.392 2.85 4 12.8 0.9 116 2 2 -4 44.589 89.177 0.392 2.85 4 57.8 19.0 117 7 3 -1 44.609 89.218 0.393 2.85 4 13.2 1.0 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 0 7.939 15.879 6.47576 109.5 11.1 11.2 5.6 2 2 0 0 11.132 22.263 4.63295 168.5 17.0 17.2 5.6 3 1 1 -1 11.414 22.828 4.51982 107.1 10.8 10.9 5.6 4 0 2 1 15.456 30.911 3.35644 125.1 12.6 12.7 5.6 5 2 2 0 16.036 32.073 3.23788 462.9 46.8 46.8 5.6 6 2 2 -1 16.9 33.799 3.07694 989.8 100.0 100.0 5.7 7 3 1 -1 17.45 34.9 2.98277 300.5 30.4 30.3 5.7 8 3 1 0 17.817 35.635 2.92322 436.9 44.1 44.1 5.7 9 1 3 0 18.162 36.323 2.86962 14.6 1.5 1.5 5.7 10 1 3 -1 20.024 40.047 2.61228 441.9 44.7 44.4 5.7 11 1 1 -2 20.549 41.098 2.54828 15.8 1.6 1.6 5.7 12 0 0 2 20.956 41.912 2.50095 421.8 42.6 42.3 5.7 13 2 2 1 21.311 42.621 2.4612 202.8 20.5 20.3 5.7 14 1 3 1 22.057 44.115 2.38182 80.4 8.1 8.0 5.7 15 4 0 0 22.714 45.428 2.31647 12.2 1.2 1.2 5.7 16 2 2 -2 23.316 46.631 2.25991 11.4 1.2 1.1 5.7 17 3 1 1 23.678 47.357 2.22723 73.9 7.5 7.4 5.7 18 0 2 2 24.117 48.233 2.1891 34.9 3.5 3.5 5.7 19 3 3 -1 24.197 48.395 2.18223 322.5 32.6 32.1 5.7 20 1 1 2 24.409 48.819 2.16444 78.8 8.0 7.8 5.7 21 3 3 0 24.48 48.96 2.15859 12.0 1.2 1.2 5.7 22 4 2 -1 24.543 49.087 2.15335 67.7 6.8 6.7 5.7 23 4 0 -2 25.243 50.486 2.09743 155.0 15.7 15.4 5.8 24 0 4 1 25.705 51.411 2.06218 82.1 8.3 8.1 5.8 25 2 4 0 26.092 52.183 2.03375 29.0 2.9 2.9 5.8 26 2 4 -1 26.681 53.362 1.99201 51.7 5.2 5.1 5.8 27 2 0 2 27.468 54.937 1.93918 87.0 8.8 8.6 5.8 28 3 3 -2 28.54 57.079 1.87218 13.0 1.3 1.3 5.8 29 3 3 1 29.291 58.582 1.82824 24.5 2.5 2.4 5.8 30 5 1 0 29.516 59.032 1.81554 16.1 1.6 1.6 5.8 31 2 4 1 29.947 59.893 1.79181 32.2 3.3 3.2 5.8 32 2 2 2 30.119 60.238 1.78252 70.1 7.1 6.9 5.8 33 1 5 0 30.219 60.437 1.77718 88.6 8.9 8.7 5.8 34 4 2 1 31.157 62.314 1.72881 33.7 3.4 3.3 5.8 35 1 1 -3 31.384 62.768 1.71757 18.6 1.9 1.8 5.9 36 2 4 -2 31.549 63.099 1.70949 47.0 4.8 4.6 5.9 37 3 1 -3 31.589 63.178 1.70756 15.1 1.5 1.5 5.9 38 0 4 2 32.207 64.414 1.67822 18.5 1.9 1.8 5.9 39 2 2 -3 32.757 65.513 1.65313 188.3 19.0 18.3 5.9 40 5 3 -1 32.792 65.583 1.65156 202.5 20.5 19.7 5.9 41 6 0 -2 34.491 68.981 1.57956 46.7 4.7 4.5 5.9 42 3 5 -1 34.705 69.41 1.57102 37.0 3.7 3.6 5.9 43 3 5 0 34.931 69.862 1.56212 24.4 2.5 2.4 5.9 44 6 0 0 35.394 70.788 1.54432 50.4 5.1 4.9 5.9 45 1 3 -3 36.228 72.456 1.51347 93.6 9.5 9.0 5.9 46 0 6 0 36.352 72.705 1.509 80.9 8.2 7.8 6.0 47 3 3 -3 36.419 72.839 1.50661 43.0 4.3 4.1 6.0 48 1 5 -2 36.717 73.434 1.4961 11.1 1.1 1.1 6.0 49 6 2 -2 36.852 73.704 1.49138 29.3 3.0 2.8 6.0 50 4 0 2 37.593 75.185 1.46622 31.8 3.2 3.0 6.0 51 3 5 -2 38.317 76.634 1.44265 36.0 3.6 3.4 6.0 52 3 5 1 38.969 77.938 1.42225 18.0 1.8 1.7 6.0 53 2 4 -3 39.808 79.616 1.39712 23.7 2.4 2.2 6.0 54 5 3 1 39.946 79.892 1.3931 170.8 17.3 16.1 6.0 55 1 3 3 40.434 80.867 1.37913 44.0 4.4 4.2 6.1 56 7 1 -2 40.847 81.695 1.36758 51.4 5.2 4.8 6.1 57 5 3 -3 40.988 81.976 1.36371 38.9 3.9 3.7 6.1 58 3 1 -4 42.853 85.706 1.31516 12.7 1.3 1.2 6.1 59 7 1 0 43.072 86.143 1.30978 16.5 1.7 1.5 6.1 60 4 0 -4 43.306 86.613 1.30407 53.5 5.4 5.0 6.1 61 0 6 2 43.812 87.623 1.29203 84.7 8.6 7.9 6.2 62 2 2 -4 44.589 89.177 1.27414 20.0 2.0 1.8 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) |