#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/58/9005874.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_9005874
loop_
_publ_author_name
'Ghose, S.'
'Tsukimura, K.'
'Hatch, D. M.'
_publ_section_title
;
 Phase transitions in ilvaite, a mixed-valence iron silicate
 II. A single-crystal X-ray diffraction study and Landau theory of the
 monoclinic to orthorhombic phase transition induced by charge delocalization
 Sample: T = 360 K
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              483
_journal_page_last               496
_journal_volume                  16
_journal_year                    1989
_chemical_formula_sum            'Ca Fe3 H O9 Si2'
_chemical_name_mineral           Ilvaite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.029
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0497
_cell_length_b                   8.8291
_cell_length_c                   5.8652
_cell_volume                     675.771
_database_code_amcsd             0007456
_diffrn_ambient_temperature      360
_exptl_crystal_density_diffrn    4.018
_cod_original_formula_sum        'Fe3 Ca Si2 O9 H'
_cod_database_code               9005874
loop_
_space_group_symop_operation_xyz
x,y,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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
FeAo 0.89027 0.05067 0.00689 0.00950 Fe 0
FeAm 0.89017 0.05094 0.49302 0.00920 Fe 0
FeB 0.94047 0.73949 0.24974 0.01020 Fe 0
Ca 0.81298 0.37052 0.75032 0.01020 Ca 0
Si1 0.95956 0.36835 0.24987 0.00690 Si 0
Si2 0.67949 0.22708 0.25028 0.00720 Si 0
O1 0.00982 0.02881 0.74902 0.01370 O 0
O2o 0.93645 0.27245 0.01641 0.00930 O 0
O2m 0.93615 0.27195 0.48393 0.00900 O 0
O3 0.77704 0.10967 0.25046 0.00960 O 0
O4o 0.67093 0.32970 0.01853 0.00960 O 0
O4m 0.67097 0.32959 0.48165 0.01040 O 0
O5 0.58527 0.10120 0.25028 0.00940 O 0
O6 0.60194 0.02447 0.74977 0.01280 O 0
O-H7 0.79794 0.10926 0.74962 0.00970 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
;
2023-05-10T18:50:26+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
;
2024-08-02T12:21:03+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH7' -> 'O-H7'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007456
