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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/31/9013176.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_9013176
loop_
_publ_author_name
'Furukawa, A. S.'
'Komatsu, K.'
'Vanpeteghem, C. B.'
'Ohtani, E.'
_publ_section_title
;Neutron diffraction study of delta-AlOOD at high pressure and its implication
 for symmetrization of the hydrogen bond Note: P = 0.6 GPa Locality: synthetic
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1558
_journal_page_last               1567
_journal_paper_doi               10.2138/am.2008.2849
_journal_volume                  93
_journal_year                    2008
_chemical_formula_sum            'Al D0.744 H0.256 O2'
_chemical_name_common            delta-AlOOD
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P -2 2ac'
_symmetry_space_group_name_H-M   'P 21 n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.7112
_cell_length_b                   4.2284
_cell_length_c                   2.8296
_cell_formula_units_Z            2
_cell_volume                     56.368
_diffrn_ambient_pressure         6e+05
_exptl_crystal_density_diffrn    3.578
_cod_original_formula_sum        'Al O2 (D.744 H.256)'
_cod_database_code               9013176
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,1/2+z
x,y,-z
1/2+x,-y,1/2-z
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
Al 0.00000 0.27400 0.00000 1.00000 0.00630
O1 0.33900 0.49900 0.00000 1.00000 0.00530
O2 0.64300 0.00000 0.00000 1.00000 0.00530
D 0.51800 0.19400 0.00000 0.74400 0.01350
H 0.51800 0.19400 0.00000 0.25600 0.01350
_database_code_amcsd 0004663
