#------------------------------------------------------------------------------
#$Date: 2025-08-23 02:11:47 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301881 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/68/9006834.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_9006834
loop_
_publ_author_name
'Nagai, T.'
'Ito, T.'
'Hattori, T.'
'Yamanaka, T.'
_publ_section_title
;
 Compression mechanism and amorphization of portlandite,
 Ca(OH)2: structural refinement under pressure
 Sample: P = 4.3 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              462
_journal_page_last               466
_journal_paper_doi               10.1007/s002690000084
_journal_volume                  27
_journal_year                    2000
_chemical_formula_sum            'Ca H2 O2'
_chemical_name_mineral           Portlandite
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.5104
_cell_length_b                   3.5104
_cell_length_c                   4.6294
_cell_volume                     49.405
_database_code_amcsd             0008416
_diffrn_ambient_pressure         4.3e+06
_exptl_crystal_density_diffrn    2.490
_cod_original_formula_sum        'Ca (O2 H2)'
_cod_database_code               9006834
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,z
y,-x+y,-z
-x,-x+y,-z
-x+y,-x,z
-x+y,y,z
-x,-y,-z
y,x,-z
-y,x-y,z
x,x-y,z
x-y,x,-z
x-y,-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_attached_hydrogens
_atom_site_type_symbol
Ca 0.00000 0.00000 0.00000 0.00342 0 Ca
O-H 0.33333 0.66667 0.24900 0.01140 1 O
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
;
2023-05-10T18:50:35+03:00
;Derived atom types
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 0008416
2 PubChem 14777
