#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001580.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_1001580
loop_
_publ_author_name
'Vijayaraghavan, R'
'Michel, C'
'Maignan, A'
'Hervieu, M'
'Martin, C'
'Raveau, B'
'Rao, C N R'
_publ_section_title
;
Structure and properties of Tl~0.5~Pb~0.5~Sr₂Gd₂₋ₓCeₓCu₂O9-d
;
_journal_coden_ASTM              PHYCE6
_journal_name_full               'Physica C (Amsterdam) (152,1988-)'
_journal_page_first              81
_journal_page_last               89
_journal_paper_doi               10.1016/0921-4534(93)90704-T
_journal_volume                  206
_journal_year                    1993
_chemical_formula_structural     '(Tl0.5 Pb0.5) Sr2 Gd2 Cu2 O9'
_chemical_formula_sum            'Cu2 Gd2 O9 Pb0.5 Sr2 Tl0.5'
_chemical_name_systematic
;
Thallium lead strontium gadolinium copper oxide (0.5/0.5/2/2/2/9)
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8385(1)
_cell_length_b                   3.8385(1)
_cell_length_c                   29.5815(11)
_cell_volume                     435.9
_refine_ls_R_factor_all          0.047
_cod_original_formula_sum        'Cu2 Gd2 O9 Pb.5 Sr2 Tl.5'
_cod_database_code               1001580
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
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
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
Tl1 Tl3+ 8 i 0.055(6) 0. 0. 0.125 0 d
Pb1 Pb4+ 8 i 0.055(6) 0. 0. 0.125 0 d
Sr1 Sr2+ 4 e 0. 0. 0.5866(2) 1. 0 d
Gd1 Gd3+ 4 e 0. 0. 0.7062(2) 1. 0 d
Cu1 Cu2+ 4 e 0. 0. 0.1493(4) 1. 0 d
O1 O2- 4 e 0. 0. 0.0734(12) 1. 0 d
O2 O2- 8 g 0. 0.5 0.1487(11) 1. 0 d
O3 O2- 4 d 0. 0.5 0.25 1. 0 d
O4 O2- 2 b 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Pb4+ 4.000
Sr2+ 2.000
Gd3+ 3.000
Cu2+ 2.250
O2- -2.000
