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 *** *********************** ARGUTITE 3, t-rutile, syn, at 0.001 GPa, g-stishovite GeO(2) Tetragonal P 4(2)/mnm Z = 2 P4(2)/mnm 13 .12 .1906 Ref.Str.: Haines J., Leger J.M., Chateau C., Pereira A.S. (2000) * Phys. Chem. Minerals, 27, 575-582 Reserv: In the original there are all structure data at pressures from 0.001 GPa upto 36 GPa. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 4.3966 alpha = 90.0 b = 4.3966 beta = 90.0 c = 2.8626 gamma = 90.0 Unit cell volume (cub. angs.) = 55.33 Molar volume ( cub.cm/mol.) = 16.66 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.0 0.0 Ge = 1.00 2 0.3063 0.3063 0.0 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.0 2 2 0.3063 0.3063 0.0 3 2 0.6937 0.6937 0.0 4 1 0.5 0.5 0.5 5 2 0.1937 0.8063 0.5 6 2 0.8063 0.1937 0.5 X-ray density (g/cm cub.) = 6.28 MU (1/cm) = 34.173 Mass attenuation coefficient (cm**2/g) = 5.446 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Ge 2.412 6 1.9045 2 1.9045 2 1.8706 2 1.8706 2 1.8706 2 1.8706 2 2 O 3.264 13 2.8626 2 2.8626 2 2.4087 2 3.1867 2 3.1867 2 2.6695 2 2.6695 2 2.6695 2 2.6695 2 2.6695 2 2.6695 2 2.6695 2 2.6695 2 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 16.721 33.442 0.161 21.4 4 57.1 9121.8 2 1 0 1 21.892 43.784 0.208 11.79 8 42.9 5667.2 3 2 0 0 24.009 48.019 0.227 9.57 4 33.4 1397.2 4 1 1 1 25.135 50.27 0.237 8.62 8 17.6 699.4 5 2 1 0 27.059 54.119 0.254 7.29 8 11.6 254.7 6 2 1 1 33.497 66.993 0.309 4.54 16 48.0 5453.8 7 2 2 0 35.129 70.259 0.322 4.11 4 51.7 1438.7 8 0 0 2 38.677 77.354 0.349 3.44 2 55.2 683.3 9 3 1 0 40.042 80.083 0.36 3.25 8 36.4 1127.7 10 2 2 1 40.904 81.807 0.366 3.15 8 5.6 25.9 11 3 0 1 43.288 86.576 0.383 2.93 8 50.1 1923.7 12 1 1 2 43.47 86.941 0.385 2.92 8 40.5 1252.4 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 16.721 33.442 3.10887 9121.8 100.0 100.0 5.7 2 1 0 1 21.892 43.784 2.39893 5667.2 62.1 61.5 5.7 3 2 0 0 24.009 48.019 2.1983 1397.2 15.3 15.1 5.7 4 1 1 1 25.135 50.27 2.10585 699.4 7.7 7.5 5.8 5 2 1 0 27.059 54.119 1.96622 254.7 2.8 2.7 5.8 6 2 1 1 33.497 66.993 1.62073 5453.8 59.8 57.4 5.9 7 2 2 0 35.129 70.259 1.55443 1438.7 15.8 15.0 5.9 8 0 0 2 38.677 77.354 1.4313 683.3 7.5 7.0 6.0 9 3 1 0 40.042 80.083 1.39033 1127.7 12.4 11.6 6.0 10 3 0 1 43.288 86.576 1.30451 1923.7 21.1 19.4 6.1 11 1 1 2 43.47 86.941 1.30013 1252.4 13.7 12.6 6.1 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) |