#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9007150.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_9007150 loop_ _publ_author_name 'Yamanaka T' 'Fukuda T' 'Tsuchiya J' _publ_section_title ; Bonding character of SiO2 stishovite under high pressures up to 30 GPa Sample: P = 1 atm ; _journal_name_full 'Physics and Chemistry of Minerals' _journal_page_first 633 _journal_page_last 641 _journal_volume 29 _journal_year 2002 _chemical_formula_sum 'O2 Si' _[local]_cod_chemical_formula_sum_orig 'Si O2' _chemical_name_mineral Stishovite _symmetry_space_group_name_H-M 'P 42/m n m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 4.1812 _cell_length_b 4.1812 _cell_length_c 2.6662 _cell_volume 46.612 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,-x,z y,x,-z 1/2+y,1/2-x,1/2-z 1/2-y,1/2+x,1/2+z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z x,y,-z -x,-y,z y,x,z -y,-x,-z 1/2-y,1/2+x,1/2-z 1/2+y,1/2-x,1/2+z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Si 0.00000 0.00000 0.00000 O 0.30630 0.30630 0.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si 0.00399 0.00399 0.00133 0.00018 0.00000 0.00000 O 0.00452 0.00452 0.00130 -0.00080 0.00000 0.00000