#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000233.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_1000233
loop_
_publ_author_name
'Er Rakho, L'
'Michel, C'
'Lacorre, Ph'
'Raveau, B'
_publ_section_title
;
Y Ba Cu Fe O5+d: A Novel Oxygen-Deficient Perovskite with a Layer
Structure
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              531
_journal_page_last               535
_journal_paper_doi               10.1016/0022-4596(88)90141-7
_journal_volume                  73
_journal_year                    1988
_chemical_formula_structural     'Y Ba Cu Fe O5'
_chemical_formula_sum            'Ba Cu Fe O5 Y'
_chemical_name_systematic        'Yttrium barium copper iron(III) oxide'
_space_group_IT_number           99
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      99
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.867
_cell_length_b                   3.867
_cell_length_c                   7.656
_cell_volume                     114.5
_refine_ls_R_factor_all          0.17
_cod_database_code               1000233
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
y,x,z
-y,-x,z
-y,x,z
y,-x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 1 a 0. 0. 0.0226(22) 1. 0 d
Y1 Y3+ 1 a 0. 0. 0.5112(3) 1. 0 d
Cu1 Cu2+ 1 b 0.5 0.5 0.2738(5) 0.62 0 d
Fe1 Fe3+ 1 b 0.5 0.5 0.2738(5) 0.38 0 d
Cu2 Cu2+ 1 b 0.5 0.5 0.7387(6) 0.38 0 d
Fe2 Fe3+ 1 b 0.5 0.5 0.7387(6) 0.62 0 d
O1 O2- 1 b 0.5 0.5 0.0149(23) 1. 0 d
O2 O2- 2 c 0.5 0. 0.3331(9) 1. 0 d
O3 O2- 2 c 0.5 0. 0.7028(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.000
Fe3+ 3.000
O2- -2.000
