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 *** *********************** TRIDYMITE 9, at 653' K, f-silica SiO(2) Orthorhombic C 222(1) Z = 8 R =0.118 NR =322 10 .12 .1997 Ref.Str.: Kihara K., Matsumoto T., Imamura M. (1986) * Z. Kristallogr., 177, 27-38 Reserv: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 8.743 alpha = 90.0 b = 5.046 beta = 90.0 c = 8.254 gamma = 90.0 Unit cell volume (cub. angs.) = 364.14 Molar volume ( cub.cm/mol.) = 27.42 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.1686 0.5222 0.1882 0.0 Si = 1.00 2 0.3268 0.0 0.5 0.0 O = 1.00 3 0.0 0.5401 0.25 0.0 O = 1.00 4 0.2554 0.2853 0.263 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.1686 0.5222 0.1882 2 2 0.3268 0.0 0.5 3 3 0.0 0.5401 0.25 4 4 0.2554 0.2853 0.263 5 1 0.8314 0.4778 0.6882 6 2 0.6732 0.0 0.0 7 3 0.0 0.4599 0.75 8 4 0.7446 0.7147 0.763 9 1 0.8314 0.5222 0.3118 10 4 0.7446 0.2853 0.237 11 1 0.1686 0.4778 0.8118 12 4 0.2554 0.7147 0.737 13 1 0.3314 0.9778 0.6882 14 2 0.1732 0.5 0.0 15 3 0.5 0.9599 0.75 16 4 0.2446 0.2147 0.763 17 1 0.6686 0.0222 0.1882 18 2 0.8268 0.5 0.5 19 3 0.5 0.0401 0.25 20 4 0.7554 0.7853 0.263 21 1 0.6686 0.9778 0.8118 22 4 0.7554 0.2147 0.737 23 1 0.3314 0.0222 0.3118 24 4 0.2446 0.7853 0.237 X-ray density (g/cm cub.) = 2.19 MU (1/cm) = 75.491 Mass attenuation coefficient (cm**2/g) = 34.452 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Si 2.1 4 1.5624 3 1.5447 4 1.558 2 1.5383 4 2 O 3.264 6 2.5078 4 2.5078 4 2.5675 3 2.5303 4 2.5675 3 2.5303 4 3 O 3.264 6 2.5789 4 2.5789 4 2.5675 2 2.5675 2 2.473 4 2.473 4 4 O 3.264 6 2.5078 2 2.5789 3 2.5303 2 2.473 3 2.5339 4 2.5339 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 2 0 0 10.149 20.298 0.114 61.5 2 94.3 824.8 2 1 1 0 10.151 20.303 0.114 61.47 4 86.6 1392.1 3 0 0 2 10.757 21.514 0.121 54.51 2 122.4 1232.3 4 2 0 1 11.501 23.003 0.129 47.42 4 52.7 398.0 5 1 1 1 11.504 23.008 0.129 47.4 8 55.5 880.0 6 2 0 2 14.873 29.746 0.167 27.54 4 41.6 143.5 7 1 1 2 14.875 29.75 0.167 27.54 8 44.3 325.8 8 3 1 0 17.772 35.543 0.198 18.73 4 78.5 348.0 9 0 2 0 17.776 35.553 0.198 18.72 2 78.3 172.9 10 3 1 1 18.613 37.226 0.207 16.93 8 9.4 9.1 11 0 2 1 18.617 37.235 0.207 16.92 4 11.7 7.0 12 2 0 3 19.317 38.635 0.215 15.59 4 43.6 89.2 13 1 1 3 19.319 38.638 0.215 15.59 8 40.8 156.8 14 4 0 0 20.635 41.27 0.229 13.46 2 20.1 8.2 15 2 2 0 20.64 41.281 0.229 13.46 4 6.0 1.5 16 3 1 2 20.963 41.926 0.232 13.0 8 13.6 14.5 17 0 2 2 20.967 41.935 0.232 12.99 4 12.3 5.9 18 4 0 1 21.38 42.761 0.237 12.44 4 44.5 74.4 19 2 2 1 21.386 42.772 0.237 12.43 8 43.2 139.9 20 0 0 4 21.919 43.837 0.242 11.76 2 78.8 110.3 21 4 0 2 23.502 47.004 0.259 10.05 4 39.0 46.1 22 2 2 2 23.507 47.015 0.259 10.04 8 37.1 83.2 23 2 0 4 24.38 48.76 0.268 9.24 4 27.4 21.0 24 1 1 4 24.381 48.762 0.268 9.24 8 33.4 62.1 25 3 1 3 24.467 48.935 0.269 9.17 8 3.4 0.6 26 0 2 3 24.471 48.942 0.269 9.17 4 1.3 0.0 27 4 0 3 26.749 53.498 0.292 7.48 4 41.3 38.6 28 2 2 3 26.754 53.507 0.292 7.48 8 41.6 78.1 29 5 1 0 27.789 55.577 0.303 6.86 4 62.6 81.2 30 4 2 0 27.792 55.584 0.303 6.86 4 50.6 52.9 31 1 3 0 27.798 55.596 0.303 6.86 4 50.5 52.8 32 5 1 1 28.389 56.779 0.309 6.54 8 36.4 52.3 33 4 2 1 28.393 56.785 0.309 6.54 8 39.0 59.9 34 1 3 1 28.398 56.797 0.309 6.53 8 42.6 71.6 35 3 1 4 28.828 57.657 0.313 6.31 8 10.3 4.0 36 0 2 4 28.832 57.663 0.313 6.31 4 3.7 0.3 37 2 0 5 29.919 59.838 0.324 5.81 4 65.9 76.0 38 1 1 5 29.92 59.84 0.324 5.81 8 64.0 143.6 39 5 1 2 30.145 60.289 0.326 5.71 8 29.1 29.2 40 4 2 2 30.148 60.296 0.326 5.71 8 30.8 32.7 41 1 3 2 30.153 60.307 0.326 5.71 8 28.4 27.9 42 4 0 4 30.888 61.776 0.333 5.41 4 37.1 22.5 43 2 2 4 30.892 61.784 0.333 5.41 8 33.1 35.7 44 6 0 0 31.912 63.824 0.343 5.04 2 64.2 31.3 45 3 3 0 31.921 63.843 0.343 5.03 4 64.3 62.8 46 6 0 1 32.465 64.931 0.348 4.85 4 5.7 0.5 47 3 3 1 32.475 64.949 0.349 4.85 8 12.6 4.6 48 5 1 3 32.944 65.887 0.353 4.7 8 40.4 46.3 49 4 2 3 32.947 65.894 0.353 4.7 8 36.7 38.3 50 1 3 3 32.952 65.904 0.353 4.7 8 40.7 46.9 51 3 1 5 33.888 67.776 0.362 4.43 8 4.3 0.5 52 0 2 5 33.891 67.782 0.362 4.43 4 10.4 1.5 53 0 0 6 34.051 68.102 0.363 4.39 2 19.1 2.4 54 6 0 2 34.097 68.194 0.364 4.37 4 18.7 4.6 55 3 3 2 34.106 68.212 0.364 4.37 8 19.3 9.8 56 4 0 5 35.784 71.569 0.38 3.97 4 64.4 49.6 57 2 2 5 35.788 71.577 0.38 3.96 8 60.2 86.8 58 2 0 6 35.945 71.889 0.381 3.93 4 19.5 4.5 59 1 1 6 35.946 71.891 0.381 3.93 8 22.3 11.7 60 5 1 4 36.673 73.345 0.388 3.78 8 20.4 9.5 61 4 2 4 36.676 73.351 0.388 3.78 8 21.0 10.1 62 1 3 4 36.68 73.361 0.388 3.78 8 22.1 11.1 63 6 0 3 36.739 73.479 0.388 3.77 4 2.2 0.1 64 3 3 3 36.748 73.496 0.388 3.77 8 4.2 0.4 65 6 2 0 37.622 75.243 0.396 3.61 4 102.2 113.8 66 0 4 0 37.633 75.267 0.396 3.61 2 85.5 39.7 67 6 2 1 38.137 76.273 0.401 3.52 8 31.6 21.2 68 0 4 1 38.148 76.296 0.401 3.52 4 58.4 36.2 69 7 1 0 39.444 78.889 0.412 3.33 4 40.2 16.2 70 5 3 0 39.452 78.904 0.412 3.33 4 48.6 23.7 71 2 4 0 39.459 78.917 0.413 3.33 4 41.3 17.1 72 3 1 6 39.622 79.244 0.414 3.3 8 64.4 82.8 73 0 2 6 39.625 79.25 0.414 3.3 4 59.0 34.7 74 6 2 2 39.668 79.337 0.414 3.3 8 59.5 70.5 75 0 4 2 39.68 79.359 0.414 3.3 4 44.6 19.8 76 7 1 1 39.952 79.904 0.417 3.26 8 31.6 19.7 77 5 3 1 39.96 79.919 0.417 3.26 8 29.8 17.4 78 2 4 1 39.966 79.933 0.417 3.26 8 34.5 23.4 79 6 0 4 40.326 80.651 0.42 3.21 4 2.3 0.1 80 3 3 4 40.334 80.668 0.42 3.21 8 7.3 1.0 81 5 1 5 41.27 82.54 0.428 3.11 8 54.9 56.6 82 4 2 5 41.273 82.545 0.428 3.11 8 55.4 57.5 83 1 3 5 41.277 82.555 0.428 3.11 8 58.4 64.0 84 4 0 6 41.422 82.844 0.429 3.09 4 53.1 26.3 85 2 2 6 41.426 82.852 0.429 3.09 8 54.9 56.3 86 7 1 2 41.466 82.932 0.43 3.09 8 26.7 13.3 87 5 3 2 41.474 82.947 0.43 3.09 8 28.8 15.5 88 2 4 2 41.48 82.961 0.43 3.09 8 26.9 13.5 89 6 2 3 42.189 84.379 0.436 3.02 8 20.6 7.7 90 0 4 3 42.201 84.401 0.436 3.02 4 38.0 13.2 91 2 0 7 42.579 85.157 0.439 2.99 4 11.6 1.2 92 1 1 7 42.58 85.159 0.439 2.99 8 7.7 1.1 93 7 1 3 43.97 87.94 0.451 2.89 8 36.7 23.5 94 5 3 3 43.977 87.955 0.451 2.89 8 29.5 15.2 95 2 4 3 43.984 87.968 0.451 2.89 8 31.4 17.2 96 8 0 0 44.815 89.63 0.458 2.84 2 9.3 0.4 97 4 4 0 44.83 89.66 0.458 2.84 4 6.4 0.3 98 6 0 5 44.837 89.674 0.458 2.84 4 8.0 0.5 99 3 3 5 44.846 89.691 0.458 2.84 8 18.8 6.0 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 0 10.151 20.303 4.37035 2216.9 100.0 100.0 5.6 2 0 0 2 10.757 21.514 4.127 1232.3 55.6 55.5 5.6 3 1 1 1 11.504 23.008 3.86235 1278.0 57.6 57.5 5.6 4 1 1 2 14.875 29.75 3.00057 469.4 21.2 21.0 5.6 5 3 1 0 17.772 35.543 2.52366 520.9 23.5 23.2 5.7 6 1 1 3 19.319 38.638 2.32836 246.0 11.1 10.9 5.7 7 2 2 1 21.386 42.772 2.1124 214.2 9.7 9.5 5.7 8 0 0 4 21.919 43.837 2.0635 110.3 5.0 4.9 5.7 9 2 2 2 23.507 47.015 1.93117 129.2 5.8 5.7 5.7 10 1 1 4 24.381 48.762 1.86596 83.0 3.7 3.6 5.7 11 2 2 3 26.754 53.507 1.71115 116.7 5.3 5.1 5.8 12 5 1 0 27.789 55.577 1.65221 186.9 8.4 8.1 5.8 13 1 3 1 28.398 56.797 1.6196 183.8 8.3 8.0 5.8 14 1 1 5 29.92 59.84 1.5443 219.6 9.9 9.5 5.8 15 4 2 2 30.148 60.296 1.53371 89.8 4.0 3.9 5.8 16 2 2 4 30.892 61.784 1.50029 58.2 2.6 2.5 5.8 17 3 3 0 31.921 63.843 1.45678 94.1 4.2 4.1 5.9 18 1 3 3 32.952 65.904 1.41612 131.4 5.9 5.6 5.9 19 2 2 5 35.788 71.577 1.31718 136.3 6.2 5.8 5.9 20 1 3 4 36.68 73.361 1.28949 30.7 1.4 1.3 6.0 21 6 2 0 37.622 75.243 1.26183 153.5 6.9 6.5 6.0 22 0 4 1 38.148 76.296 1.24702 57.4 2.6 2.4 6.0 23 2 4 0 39.459 78.917 1.21204 57.0 2.6 2.4 6.0 24 3 1 6 39.622 79.244 1.20787 117.5 5.3 4.9 6.0 25 6 2 2 39.668 79.337 1.20669 90.3 4.1 3.8 6.0 26 2 4 1 39.966 79.933 1.19918 60.5 2.7 2.5 6.0 27 1 3 5 41.277 82.555 1.16761 178.2 8.0 7.4 6.1 28 2 2 6 41.426 82.852 1.16418 82.6 3.7 3.4 6.1 29 2 4 2 41.48 82.961 1.16293 42.3 1.9 1.8 6.1 30 7 1 3 43.97 87.94 1.10947 55.8 2.5 2.3 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) |