data_1001831
_chemical_name_systematic
;
Yttrium barium copper iron oxide (1/2/2.64/0.36/6.41)
;
_chemical_formula_structural       'Y Ba2 (Cu0.67 Fe0.33) (Cu1.97 Fe0.03) O6.41'
_chemical_formula_sum              'Ba2 Cu2.64 Fe.36 O6.41 Y'
_publ_section_title
;
Influence of a deoxygenation process on the magnetic diagram of iron
doped Y Ba2 Cu3 Oy phases: a neutron diffraction study
;
loop_
_publ_author_name
  'Suard, E'
  'Mirebeau, I'
  'Caignaert, V'
  'Imbert, P'
  'Balagurov, A M'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    288
_journal_year                      1997
_journal_page_first                10
_journal_page_last                 20
_cell_length_a                     3.8697(1)
_cell_length_b                     3.8697(1)
_cell_length_c                     11.8353(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       177.2
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 4/m m m'
_symmetry_Int_Tables_number        123
_symmetry_cell_setting             tetragonal
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'
  '-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_type_symbol
_atom_type_oxidation_number
  Y3+    3.000
  Ba2+   2.000
  Cu2+   1.932
  Fe2+   2.000
  O2-   -2.000
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
  Y1    Y3+    1 d 0.5 0.5 0.5 1.  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.1949(2) 1.  0 d
  Cu1   Cu2+   1 a 0. 0. 0. 0.67(2)  0 d
  Fe1   Fe2+   1 a 0. 0. 0. 0.33(2)  0 d
  Cu2   Cu2+   2 g -1. -1. -1. 0.985(10)  0 dum
  Fe2   Fe2+   2 g -1. -1. -1. 0.015(10)  0 dum
  O1    O2-    4 i 0. 0.5 0.3798(1) 1.  0 d
  O2    O2-    2 g 0. 0. 0.1527(3) 1.  0 d
  O3    O2-    4 l 0.093(4) 0. 0. 0.1025(50)  0 d
_refine_ls_R_factor_all            0.04