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#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/16/2001660.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2001660
loop_
_publ_author_name
'Powell, A. V.'
'Battle, P. D.'
'Gore, J. G.'
_publ_section_title
;
 Structure of Sr~4~IrO~6~ by time-of-flight neutron powder diffraction
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              852
_journal_page_last               854
_journal_paper_doi               10.1107/S0108270192012721
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Ir O6 Sr4'
_chemical_formula_weight         638.7
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.73439(9)
_cell_length_b                   9.73439(9)
_cell_length_c                   11.8920(2)
_cell_volume                     975.89(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_exptl_crystal_density_diffrn    6.52
_exptl_crystal_F_000             417.8
_cod_data_source_file            hu1016.cif
_cod_data_source_block           hu1016_structure_1_of_1
_cod_original_cell_volume        975.9
_cod_original_sg_symbol_H-M      'R -3 c {hexagonal axes}'
_cod_database_code               2001660
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sr(1) .00000 .00000 .2500
Sr(2) .36550(9) .00000 .25000
Ir .00000 .00000 .00000
O .18402(9) .02677(9) .09891(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O Ir O 180.0
O Ir O 90.290(10)
O Ir O 89.710(10)
O Sr(1) O 72.410(10)
O Sr(1) O 150.06(2)
O Sr(1) O 130.64(2)
O Sr(1) O 94.960(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sr(1) O 2.4570(10)
Sr(2) O 2.623(2)
Sr(2) O 2.595(2)
Sr(2) O 2.774(2)
Sr(2) O 2.615(2)
Sr(2) O 2.614(2)
Ir O 2.0470(10)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053898
