#------------------------------------------------------------------------------ #$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $ #$Revision: 282068 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/70/9007046.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9007046 loop_ _publ_author_name 'Lottermoser, W.' 'Steiner, K.' 'Grodzicki, M.' 'Jiang, K.' 'Scharfetter, G.' 'Bats, J. W.' 'Redhammer, G. J.' 'Treutmann, W.' 'Hosoya, S.' 'Amthauer, G.' _publ_section_title ; The electric field gradient in synthetic fayalite alpha-Fe2SiO4 at moderate temperatures Sample: T = 153 K ; _journal_name_full 'Physics and Chemistry of Minerals' _journal_page_first 112 _journal_page_last 121 _journal_paper_doi 10.1007/s00269-001-0226-2 _journal_volume 29 _journal_year 2002 _chemical_formula_sum 'Fe2 O4 Si' _chemical_name_mineral Fayalite _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 10.4597 _cell_length_b 6.0818 _cell_length_c 4.8150 _cell_volume 306.300 _database_code_amcsd 0008631 _diffrn_ambient_temperature 153 _exptl_crystal_density_diffrn 4.419 _cod_original_formula_sum 'Fe2 Si O4' _cod_database_code 9007046 loop_ _space_group_symop_operation_xyz x,y,z x,1/2-y,z -x,1/2+y,-z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z 1/2+x,y,1/2-z 1/2-x,-y,1/2+z -x,-y,-z 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 Fe1 0.00530 0.00350 0.00380 -0.00080 0.00010 -0.00030 Fe2 0.00390 0.00320 0.00500 0.00000 0.00000 0.00000 Si 0.00380 0.00310 0.00370 0.00000 0.00020 0.00000 O1 0.00600 0.00500 0.00420 0.00000 0.00030 0.00000 O2 0.00400 0.00500 0.00570 0.00000 -0.00010 0.00000 O3 0.00620 0.00390 0.00590 0.00100 0.00020 -0.00040 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Fe1 0.00000 0.00000 0.00000 0.00420 Fe2 0.28003 0.25000 0.98599 0.00400 Si 0.09745 0.25000 0.43085 0.00350 O1 0.09174 0.25000 0.76800 0.00510 O2 -0.04688 0.25000 0.29110 0.00490 O3 0.16580 0.03601 0.28842 0.00530 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0008631