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 *** *********************** QUARTZ 17, beta, t-beta-quartz, at 920'K, f-silica SiO(2) Hexagonal P 6(2)22 Z = 3 R =0.03 NR =140 20 .5 .1996 Ref.Str.: Kuniaki Kihara (1990) * Eur. J. Mineral., 2, 63-77 Reserv: S.O.L. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 4.9972 alpha = 90.0 b = 4.9972 beta = 90.0 c = 5.4571 gamma = 120.0 Unit cell volume (cub. angs.) = 118.02 Molar volume ( cub.cm/mol.) = 23.7 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.5 0.5 0.3333 0.0 Si = 1.00 2 0.2074 0.4148 0.5 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.5 0.5 0.3333 2 2 0.2074 0.4148 0.5 3 1 0.5 0.0 0.0 4 1 0.0 0.5 0.6667 5 2 0.5852 0.7926 0.1667 6 2 0.2074 0.7926 0.8333 7 2 0.7926 0.5852 0.5 8 2 0.4148 0.2074 0.1667 9 2 0.7926 0.2074 0.8333 X-ray density (g/cm cub.) = 2.54 MU (1/cm) = 87.348 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 1.5887 2 1.5886 2 1.5887 2 1.5886 2 2 O 3.264 6 2.6216 2 2.6217 2 2.6052 2 2.6052 2 2.5556 2 2.5557 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 10.253 20.505 0.116 60.22 6 16.6 717.7 2 1 0 1 13.13 26.26 0.147 35.9 12 36.9 4221.4 3 1 1 0 17.956 35.912 0.2 18.32 6 14.9 175.4 4 1 0 2 19.495 38.991 0.217 15.28 12 7.1 67.2 5 1 1 1 19.82 39.64 0.22 14.73 12 0.8 0.8 6 2 0 0 20.853 41.707 0.231 13.15 6 15.4 134.6 7 2 0 1 22.516 45.032 0.249 11.07 12 13.1 163.1 8 1 1 2 24.709 49.418 0.271 8.97 12 33.3 855.5 9 0 0 3 25.053 50.106 0.275 8.69 2 0.5 0.0 10 2 0 2 27.022 54.044 0.295 7.31 12 11.3 80.1 11 1 0 3 27.345 54.689 0.298 7.12 12 5.8 20.3 12 2 1 0 28.094 56.187 0.306 6.69 12 5.5 17.7 13 2 1 1 29.447 58.893 0.319 6.02 24 18.3 346.8 14 1 1 3 31.587 63.173 0.34 5.15 12 4.9 10.5 15 3 0 0 32.274 64.547 0.347 4.91 6 18.0 68.9 16 2 1 2 33.302 66.604 0.356 4.59 24 15.4 188.4 17 3 0 1 33.525 67.051 0.359 4.53 12 10.5 43.4 18 2 0 3 33.587 67.174 0.359 4.51 12 32.2 402.0 19 1 0 4 36.299 72.598 0.384 3.86 12 8.0 21.5 20 3 0 2 37.157 74.314 0.392 3.69 12 19.8 124.8 21 2 2 0 38.066 76.132 0.4 3.53 6 28.9 127.5 22 2 2 1 39.236 78.473 0.411 3.36 12 5.7 9.5 23 2 1 3 39.294 78.589 0.411 3.35 24 17.5 177.6 24 3 1 0 39.922 79.844 0.417 3.26 12 12.2 42.0 25 1 1 4 40.038 80.075 0.418 3.25 12 24.6 169.7 26 3 1 1 41.078 82.156 0.427 3.13 24 21.6 251.1 27 2 0 4 41.871 83.742 0.433 3.05 12 7.5 14.8 28 2 2 2 42.697 85.395 0.44 2.98 12 5.3 7.2 29 3 0 3 42.96 85.921 0.442 2.96 12 0.6 0.1 30 3 1 2 44.515 89.03 0.455 2.85 24 12.8 80.7 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 10.253 20.505 4.3277 717.7 17.0 17.1 5.6 2 1 0 1 13.13 26.26 3.39085 4221.4 100.0 100.0 5.6 3 1 1 0 17.956 35.912 2.4986 175.4 4.2 4.1 5.7 4 1 0 2 19.495 38.991 2.3081 67.2 1.6 1.6 5.7 5 2 0 0 20.853 41.707 2.16385 134.6 3.2 3.1 5.7 6 2 0 1 22.516 45.032 2.01149 163.1 3.9 3.8 5.7 7 1 1 2 24.709 49.418 1.84272 855.5 20.3 19.8 5.7 8 2 0 2 27.022 54.044 1.69542 80.1 1.9 1.8 5.8 9 2 1 1 29.447 58.893 1.56684 346.8 8.2 7.9 5.8 10 3 0 0 32.274 64.547 1.44257 68.9 1.6 1.6 5.9 11 2 1 2 33.302 66.604 1.40294 188.4 4.5 4.3 5.9 12 3 0 1 33.525 67.051 1.39466 43.4 1.0 1.0 5.9 13 2 0 3 33.587 67.174 1.3924 402.0 9.5 9.1 5.9 14 3 0 2 37.157 74.314 1.2753 124.8 3.0 2.8 6.0 15 2 2 0 38.066 76.132 1.2493 127.5 3.0 2.8 6.0 16 2 1 3 39.294 78.589 1.21629 177.6 4.2 3.9 6.0 17 1 1 4 40.038 80.075 1.19741 169.7 4.0 3.7 6.0 18 3 1 1 41.078 82.156 1.17227 251.1 5.9 5.5 6.1 19 3 1 2 44.515 89.03 1.09868 80.7 1.9 1.7 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) |