#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$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
loop_
_publ_author_name
'Rouillon, T'
'Caignaert, V'
'Hervieu, M'
'Michel, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
PbBaSrYCu₃O₇: a "0223" structure, intergrowth of single rock salt
layers and triple oxygen-deficient perovskite layers; X-ray, neutron
diffraction, and electron microscopy study
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              56
_journal_page_last               64
_journal_paper_doi               10.1016/0022-4596(92)90009-K
_journal_volume                  97
_journal_year                    1992
_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'
_chemical_name_systematic
;
Lead barium strontium yttrium copper oxide (0.99/0.93/1.1/1/3.01/7)
;
_space_group_IT_number           107
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      107
_symmetry_space_group_name_Hall  'I 4 -2'
_symmetry_space_group_name_H-M   'I 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8432(1)
_cell_length_b                   3.8432(1)
_cell_length_c                   27.422(1)
_cell_volume                     405.0
_refine_ls_R_factor_all          0.042
_cod_original_formula_sum        'Ba.93 Cu3.01 O7 Pb.99 Sr1.07 Y'
_cod_database_code               1001594
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_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
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
