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#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001594.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_1001594
_chemical_name_systematic
;
Lead barium strontium yttrium copper oxide (0.99/0.93/1.1/1/3.01/7)
;
_chemical_formula_structural       '(Pb0.99 Cu0.01) (Ba0.93 Sr1.07) Y Cu3 O7'
_chemical_formula_sum            'Ba0.93 Cu3.01 O7 Pb0.99 Sr1.07 Y'
_[local]_cod_chemical_formula_sum_orig 'Ba.93 Cu3.01 O7 Pb.99 Sr1.07 Y'
_publ_section_title
;
PbBaSrYCu~3~O~7~: a "0223" structure, intergrowth of single rock salt
layers and triple oxygen-deficient perovskite layers; X-ray, neutron
diffraction, and electron microscopy study
;
loop_
_publ_author_name
  'Rouillon, T'
  'Caignaert, V'
  'Hervieu, M'
  'Michel, C'
  'Groult, D'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    97
_journal_year                      1992
_journal_page_first                56
_journal_page_last                 64
_cell_length_a                     3.8432(1)
_cell_length_b                     3.8432(1)
_cell_length_c                     27.422(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       405.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I 4 m m'
_symmetry_Int_Tables_number        107
_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'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2-y,1/2+x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   1.670
  Ba2+   2.000
  Sr2+   2.000
  Pb2+   2.000
  Y3+    3.000
  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
  Cu1   Cu2+   2 a 0. 0. 0. 1.  0 d
  Ba1   Ba2+   2 a 0.5 0.5 0.0689(5) 0.66(3)  0 d
  Sr1   Sr2+   2 a 0.5 0.5 0.0689(5) 0.34(3)  0 d
  Cu2   Cu2+   2 a 0. 0. 0.1535(4) 1.  0 d
  Pb1   Pb2+   2 a 0.5 0.5 0.2143(4) 0.99(2)  0 d
  Cu3   Cu2+   2 a 0.5 0.5 0.2143(4) 0.01(2)  0 d
  Ba2   Ba2+   2 a 0. 0. 0.3109(6) 0.27(4)  0 d
  Sr2   Sr2+   2 a 0. 0. 0.3109(6) 0.73(4)  0 d
  Cu4   Cu2+   2 a 0.5 0.5 0.3797(4) 1.  0 d
  Y1    Y3+    2 a 0. 0. 0.4398(4) 1.  0 d
  O1    O2-    4 b 0. 0.5 -0.0052(9) 1.  0 d
  O2    O2-    2 a 0. 0. 0.0932(16) 1.  0 d
  O3    O2-    8 d 0.143(11) 0. 0.2153(25) 0.25  0 d
  O4    O2-    2 a 0.5 0.5 0.2924(17) 1.  0 d
  O5    O2-    4 b 0. 0.5 0.3922(14) 1.  0 d
_refine_ls_R_factor_all            0.042
_cod_database_code 1001594
_journal_paper_doi 10.1016/0022-4596(92)90009-K