#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/04/9010408.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_9010408
loop_
_publ_author_name
'Alvarez, M.'
'Sileo, E. E.'
'Rueda, E. H.'
_publ_section_title
;
 Structure and reactivity of synthetic Co-substituted goethites
 Sample: G5, 5 mol% Co
 Note: changed O(x) to match reported bond distances
;
_journal_name_full               'American Mineralogist'
_journal_page_first              584
_journal_page_last               590
_journal_paper_doi               10.2138/am.2008.2608
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Co0.05 Fe0.95 H O2'
_chemical_name_mineral           Goethite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5975
_cell_length_b                   9.9395
_cell_length_c                   3.0183
_cell_volume                     137.927
_database_code_amcsd             0004540
_exptl_crystal_density_diffrn    4.286
_cod_original_formula_sum        '(Fe.95 Co.05) O2 H'
_cod_database_code               9010408
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-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
FeMe 0.04790 -0.14540 0.25000 0.95000 Fe 0
CoMe 0.04790 -0.14540 0.25000 0.05000 Co 0
O -0.29290 0.19820 0.25000 1.00000 O 0
O-H 0.19160 0.05340 0.25000 1.00000 O 1
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
;
2023-05-10T18:52:32+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004540
