#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004527.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_9004527
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
 Sample: T = 600 deg C
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              711
_journal_page_last               720
_journal_volume                  37
_journal_year                    1999
_chemical_compound_source        'White Well, Australia'
_chemical_formula_sum
'Al1.711 F0.068 Fe0.12 H1.932 K0.82 Mg2.28 Na0.115 O11.932 Si2.784'
_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                 99.99
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.342
_cell_length_b                   9.238
_cell_length_c                   10.357
_cell_volume                     503.362
_database_code_amcsd             0005602
_diffrn_ambient_temperature      873.15
_exptl_crystal_density_diffrn    2.740
_exptl_crystal_thermal_history
;heat-treated Fe-rich phlogopite: The influence of the O, OH, F site Sample: T
 = 600 deg C
;
_cod_original_formula_sum
'K.82 Na.115 Mg2.28 Al1.711 Fe.12 Si2.784 O11.932 (F.068 H1.932)'
_cod_database_code               9004527
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
K 0.00000 0.50000 0.00000 0.82000 K 0
Na 0.00000 0.50000 0.00000 0.11500 Na 0
Mg1 0.00000 0.00000 0.50000 0.76000 Mg 0
Al1 0.00000 0.00000 0.50000 0.16500 Al 0
Fe1 0.00000 0.00000 0.50000 0.04000 Fe 0
Mg2 0.00000 0.33170 0.50000 0.76000 Mg 0
Al2 0.00000 0.33170 0.50000 0.16500 Al 0
Fe2 0.00000 0.33170 0.50000 0.04000 Fe 0
Si 0.07110 0.16670 0.23070 0.69600 Si 0
Al 0.07110 0.16670 0.23070 0.30400 Al 0
O1 0.02380 0.00000 0.17310 1.00000 O 0
O2 0.32540 0.23340 0.17320 1.00000 O 0
O3 0.13120 0.16730 0.39280 1.00000 O 0
O-H4 0.13120 0.50000 0.39760 0.96600 O 1
F4 0.13120 0.50000 0.39760 0.03400 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
;
2023-05-10T18:49:13+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 0005602
