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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/64/9016418.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_9016418
loop_
_publ_author_name
'Palacin, M.'
'Bassas, J.'
'Rodriguez-Carvajal J'
'Gomez-Romero P'
_publ_section_title
;
 Syntheses of the perovskite La2 Cu Ti O6 by the ceramic, oxide
 precursors and sol-gel methods, and study of the structure and Cu-Ti
 distribution by X-ray and neutron diffraction
 _cod_database_code 1006097
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1171
_journal_page_last               1177
_journal_paper_doi               10.1039/jm9930301171
_journal_volume                  3
_journal_year                    1993
_chemical_formula_sum            'Cu0.496 La O3 Ti0.504'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.6262
_cell_length_b                   7.8396
_cell_length_c                   5.5702
_cell_formula_units_Z            4
_cell_volume                     245.686
_database_code_amcsd             0013070
_exptl_crystal_density_diffrn    6.557
_cod_duplicate_entry             1006097
_cod_original_formula_sum        'La (Cu.496 Ti.504) O3'
_cod_database_code               9016418
_amcsd_formula_title             'Cu La2 O6 Ti'
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La1 0.03870 0.25000 -0.00970 1.00000
Cu1 0.00000 0.00000 0.50000 0.49600
Ti1 0.00000 0.00000 0.50000 0.50400
O1 0.48300 0.25000 0.07590 1.00000
O2 0.28910 0.04000 0.71160 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013070
