#------------------------------------------------------------------------------ #$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $ #$Revision: 293658 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004522.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_9004522 loop_ _publ_author_name 'Russell, R. L.' 'Guggenheim, S.' _publ_section_title ; The crystal structures of near-end-member phlogopite at high temperatures and heat-treated Fe-rich phlogopite: The influence of the O, OH, F site Note: untreated, room temperature, Fe-rich phlogopite ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 711 _journal_page_last 720 _journal_volume 37 _journal_year 1999 _chemical_compound_source 'Silver Crater mine, Ontario, Canada' _chemical_formula_sum 'Al1.02 F0.94 Fe1.23 H1.06 K0.92 Mg1.62 Mn0.06 Na0.08 O11.06 Si2.98 Ti0.09' _chemical_name_mineral Phlogopite _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 100.26 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.3346 _cell_length_b 9.2417 _cell_length_c 10.182 _cell_volume 493.954 _database_code_amcsd 0005597 _exptl_crystal_density_diffrn 3.097 _cod_original_formula_sum '(K.92 Na.08) (Mg1.62 Fe1.23 Ti.09 Mn.06) (Si2.98 Al1.02) O11.06 (F.94 H1.06)' _cod_database_code 9004522 loop_ _space_group_symop_operation_xyz x,y,z 1/2+x,1/2+y,z x,-y,z 1/2+x,1/2-y,z -x,y,-z 1/2-x,1/2+y,-z -x,-y,-z 1/2-x,1/2-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 K 0.04300 0.04600 0.05500 0.00000 0.00900 0.00000 Na 0.04300 0.04600 0.05500 0.00000 0.00900 0.00000 Mg1 0.01650 0.01810 0.02720 0.00000 0.00530 0.00000 Fe1 0.01650 0.01810 0.02720 0.00000 0.00530 0.00000 Ti1 0.01650 0.01810 0.02720 0.00000 0.00530 0.00000 Mn1 0.01650 0.01810 0.02720 0.00000 0.00530 0.00000 Mg2 0.01740 0.02250 0.02860 0.00000 0.00420 0.00000 Fe2 0.01740 0.02250 0.02860 0.00000 0.00420 0.00000 Ti2 0.01740 0.02250 0.02860 0.00000 0.00420 0.00000 Mn2 0.01740 0.02250 0.02860 0.00000 0.00420 0.00000 Si 0.01690 0.01940 0.02470 0.00000 0.00370 0.00010 Al 0.01690 0.01940 0.02470 0.00000 0.00370 0.00010 O1 0.03500 0.02300 0.02600 0.00000 0.00100 0.00000 O2 0.02600 0.03600 0.03100 -0.00700 0.00700 -0.00300 O3 0.02000 0.02200 0.02500 0.00000 0.00420 0.00000 O-H4 0.02200 0.02500 0.03300 0.00000 0.00500 0.00000 F4 0.02200 0.02500 0.03300 0.00000 0.00500 0.00000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_type_symbol _atom_site_attached_hydrogens K 0.00000 0.50000 0.00000 0.92000 0.04820 K 0 Na 0.00000 0.50000 0.00000 0.08000 0.04820 Na 0 Mg1 0.00000 0.00000 0.50000 0.54000 0.02050 Mg 0 Fe1 0.00000 0.00000 0.50000 0.41000 0.02050 Fe 0 Ti1 0.00000 0.00000 0.50000 0.03000 0.02050 Ti 0 Mn1 0.00000 0.00000 0.50000 0.02000 0.02050 Mn 0 Mg2 0.00000 0.33330 0.50000 0.54000 0.02280 Mg 0 Fe2 0.00000 0.33330 0.50000 0.41000 0.02280 Fe 0 Ti2 0.00000 0.33330 0.50000 0.03000 0.02280 Ti 0 Mn2 0.00000 0.33330 0.50000 0.02000 0.02280 Mn 0 Si 0.07440 0.16660 0.22520 0.74500 0.02030 Si 0 Al 0.07440 0.16660 0.22520 0.25500 0.02030 Al 0 O1 0.03300 0.00000 0.16680 1.00000 0.02900 O 0 O2 0.31540 0.23910 0.16700 1.00000 0.03080 O 0 O3 0.13070 0.16680 0.38930 1.00000 0.02220 O 0 O-H4 0.12990 0.50000 0.39580 0.53000 0.02700 O 1 F4 0.12990 0.50000 0.39580 0.47000 0.02700 F 0 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 ;cod-tools version 3.8.0 Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius ; 2023-05-10T18:49:11+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; 2 ;cod-tools version 3.10.1 Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius ; 2024-08-02T12:20:36+03:00 ;Changed the following '_atom_site_aniso_label' values: 'OH4' -> 'O-H4' ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0005597