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 1, f-silica SiO(2) Hexagonal P 6(3)/mmc Z = 4 P6(3)/mmc 1 .4 .1988 Ref.Str.: Sato M. (1963) * Mineral. J. (Japan), 4, 115-130 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 5.03 alpha = 90.0 b = 5.03 beta = 90.0 c = 8.22 gamma = 120.0 Unit cell volume (cub. angs.) = 180.11 Molar volume ( cub.cm/mol.) = 27.12 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.3333 0.6667 0.4375 0.0 Si = 1.00 2 0.3333 0.6667 0.25 0.0 O = 1.00 3 0.5 0.0 0.0 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.3333 0.6667 0.4375 2 2 0.3333 0.6667 0.25 3 3 0.5 0.0 0.0 4 3 0.0 0.5 0.0 5 3 0.5 0.5 0.0 6 1 0.6667 0.3333 0.9375 7 2 0.6667 0.3333 0.75 8 3 0.5 0.0 0.5 9 3 0.0 0.5 0.5 10 3 0.5 0.5 0.5 11 1 0.3333 0.6667 0.0625 12 1 0.6667 0.3333 0.5625 X-ray density (g/cm cub.) = 2.22 MU (1/cm) = 76.313 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 1.5412 2 1.5402 3 1.5402 3 1.5402 3 2 O 3.264 6 2.5162 3 2.5162 3 2.5163 3 2.5162 3 2.5162 3 2.5162 3 3 O 3.264 6 2.5162 2 2.515 3 2.515 3 2.515 3 2.515 3 2.5162 2 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 0 0 10.185 20.37 0.115 61.05 6 45.2 2305.6 2 0 0 2 10.802 21.604 0.122 54.04 2 61.2 1248.8 3 1 0 1 11.544 23.088 0.13 47.05 12 27.2 1285.4 4 1 0 2 14.932 29.863 0.167 27.31 12 21.2 455.8 5 1 1 0 17.835 35.67 0.199 18.59 6 39.8 545.5 6 1 0 3 19.397 38.794 0.216 15.45 12 21.5 265.0 7 2 0 0 20.711 41.422 0.23 13.35 6 7.1 12.3 8 1 1 2 21.043 42.086 0.233 12.89 12 6.0 17.2 9 2 0 1 21.46 42.921 0.237 12.33 12 21.1 202.9 10 0 0 4 22.014 44.028 0.243 11.65 2 39.7 113.2 11 2 0 2 23.594 47.187 0.26 9.96 12 20.2 151.0 12 1 0 4 24.485 48.969 0.269 9.15 12 13.7 63.7 13 2 0 3 26.858 53.716 0.293 7.42 12 20.1 110.9 14 2 1 0 27.894 55.789 0.304 6.8 12 29.2 214.3 15 2 1 1 28.498 56.997 0.31 6.48 24 18.1 156.5 16 1 1 4 28.95 57.9 0.314 6.25 12 0.0 0.0 17 1 0 5 30.053 60.106 0.325 5.75 12 32.9 230.6 18 2 1 2 30.264 60.528 0.327 5.66 24 15.4 99.2 19 2 0 4 31.02 62.04 0.335 5.36 12 18.6 68.4 20 3 0 0 32.038 64.076 0.344 4.99 6 32.1 95.0 21 3 0 1 32.595 65.19 0.35 4.81 12 0.0 0.0 22 2 1 3 33.08 66.16 0.354 4.66 24 19.3 128.2 23 0 0 6 34.211 68.423 0.365 4.34 2 8.6 2.0 24 3 0 2 34.237 68.474 0.365 4.34 12 8.6 11.7 25 2 0 5 35.946 71.893 0.381 3.93 12 30.1 131.6 26 1 0 6 36.114 72.229 0.383 3.9 12 7.6 8.3 27 2 1 4 36.833 73.665 0.389 3.75 24 9.5 24.8 28 3 0 3 36.896 73.793 0.39 3.74 12 0.0 0.0 29 2 2 0 37.774 75.548 0.398 3.58 6 54.6 197.5 30 3 1 0 39.61 79.22 0.414 3.31 12 23.5 67.5 31 1 1 6 39.811 79.622 0.416 3.28 12 32.4 127.4 32 2 2 2 39.835 79.67 0.416 3.28 12 32.4 127.2 33 3 1 1 40.122 80.243 0.418 3.24 24 14.7 51.8 34 3 0 4 40.507 81.015 0.422 3.19 12 0.0 0.0 35 2 1 5 41.462 82.924 0.43 3.09 24 27.9 177.5 36 2 0 6 41.623 83.246 0.431 3.07 12 29.8 101.1 37 3 1 2 41.647 83.294 0.431 3.07 24 12.9 38.1 38 1 0 7 42.795 85.589 0.441 2.97 12 4.6 2.4 39 3 1 3 44.17 88.34 0.452 2.87 24 17.7 66.4 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 0 0 10.185 20.37 4.35611 2305.6 100.0 100.0 5.6 2 0 0 2 10.802 21.604 4.11 1248.8 54.2 54.1 5.6 3 1 0 1 11.544 23.088 3.84903 1285.4 55.8 55.6 5.6 4 1 0 2 14.932 29.863 2.98943 455.8 19.8 19.6 5.6 5 1 1 0 17.835 35.67 2.515 545.5 23.7 23.4 5.7 6 1 0 3 19.397 38.794 2.31933 265.0 11.5 11.3 5.7 7 2 0 1 21.46 42.921 2.1054 202.9 8.8 8.6 5.7 8 0 0 4 22.014 44.028 2.055 113.2 4.9 4.8 5.7 9 2 0 2 23.594 47.187 1.92452 151.0 6.6 6.4 5.7 10 1 0 4 24.485 48.969 1.85857 63.7 2.8 2.7 5.7 11 2 0 3 26.858 53.716 1.705 110.9 4.8 4.7 5.8 12 2 1 0 27.894 55.789 1.64645 214.3 9.3 9.0 5.8 13 2 1 1 28.498 56.997 1.61439 156.5 6.8 6.5 5.8 14 1 0 5 30.053 60.106 1.53811 230.6 10.0 9.6 5.8 15 2 1 2 30.264 60.528 1.52838 99.2 4.3 4.1 5.8 16 2 0 4 31.02 62.04 1.49471 68.4 3.0 2.8 5.8 17 3 0 0 32.038 64.076 1.45204 95.0 4.1 3.9 5.9 18 2 1 3 33.08 66.16 1.41126 128.2 5.6 5.3 5.9 19 2 0 5 35.946 71.893 1.31217 131.6 5.7 5.4 5.9 20 2 1 4 36.833 73.665 1.28492 24.8 1.1 1.0 6.0 21 2 2 0 37.774 75.548 1.2575 197.5 8.6 8.0 6.0 22 3 1 0 39.61 79.22 1.20817 67.5 2.9 2.7 6.0 23 1 1 6 39.811 79.622 1.20308 254.7 11.0 10.2 6.0 24 3 1 1 40.122 80.243 1.19532 51.8 2.2 2.1 6.0 25 2 1 5 41.462 82.924 1.16335 177.5 7.7 7.1 6.1 26 2 0 6 41.623 83.246 1.15967 139.2 6.0 5.5 6.1 27 3 1 3 44.17 88.34 1.10547 66.4 2.9 2.6 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) |