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#$Date: 2022-01-21 20:10:18 +0200 (Fri, 21 Jan 2022) $
#$Revision: 272189 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/60/1566089.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1566089
loop_
_publ_author_name
'Cordaro, Giulio'
'Flura, Aurelien'
'Donazzi, Alessandro'
'Pelosato, Renato'
'Mauvy, Fabrice'
'Cristiani, Cinzia'
'Dotelli, Giovanni'
'Grenier, Jean-Claude'
_publ_contact_author_email       giulio.cordaro@polimi.it
_publ_contact_author_name        'Giulio Cordaro'
_publ_section_title
;
 Synthesis and Characterization of Praseodymium Cuprates Compounds as
 Innovative and Efficient Oxygen Electrode for IT-SOFCs
;
_journal_name_full               'ECS Transaction'
_journal_page_first              1279
_journal_page_last               1289
_journal_volume                  41
_journal_year                    2019
_chemical_formula_sum            'Ba2 Cu3 O7.577 Pr'
_chemical_formula_weight         727.43
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.902195
_cell_length_b                   3.902195
_cell_length_c                   11.750499
_cell_volume                     178.926
_exptl_crystal_density_diffrn    6.7510
_cod_data_source_file            PrBa2Cu3O8-d_Q_Tetragonal.cif
_cod_data_source_block           Pr123tetraQ
_cod_database_code               1566089
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 -x,y,z
6 -y,-x,z
7 x,-y,z
8 y,x,z
9 -x,-y,-z
10 y,-x,-z
11 x,y,-z
12 -y,x,-z
13 x,-y,-z
14 y,x,-z
15 -x,y,-z
16 -y,-x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Pr1 Pr3+ 0.50000 0.50000 0.50000 1.000 Uiso 0.003 1
Ba2 Ba2+ 0.50000 0.50000 0.19196 1.000 Uiso 0.036 2
Cu_1 Cu2+ 0.00000 0.00000 0.00000 1.000 Uiso 0.031 1
Cu_2 Cu2+ 0.00000 0.00000 0.35197 1.000 Uiso 0.0310733 2
O_1 O2- 0.00000 0.00000 0.15809 1.000 Uiso 0.019 2
O_2 O2- 0.00000 0.50000 0.34484 1.000 Uiso 0.0185506 4
O_3 O2- 0.00000 0.50000 0.00000 0.789 Uiso 0.0185506 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
Ba2+ 2
Cu2+ 3
O2- 7.577
Pr3+ 1