#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001763.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_1001763
_chemical_name_systematic
;
Thallium bismuth strontium copper oxide (0.65/0.46/1.86/1/4.99)
;
_chemical_formula_structural
;
(Tl0.67 Bi0.33)0.97 (Sr1.86 Bi0.14) Cu O4.99
;
_chemical_formula_sum            'Bi0.4601 Cu O4.99 Sr1.86 Tl0.6499'
_[local]_cod_chemical_formula_sum_orig 'Bi.4601 Cu O4.99 Sr1.86 Tl.6499'
_publ_section_title
;
Modulated ordering of bismuth and strontium in the "1201" cuprate
(Tl2/3 Bi1/3)0.97 Sr1.86 Bi0.14 Cu O5-d
;
loop_
_publ_author_name
  'Michel, C'
  'Hervieu, M'
  'Martin, C'
  'Maignan, A'
  'Huve, M'
  'Raveau, B'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    271
_journal_year                      1996
_journal_page_first                111
_journal_page_last                 121
_cell_length_a                     3.7619(1)
_cell_length_b                     3.7619(1)
_cell_length_c                     8.9984(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       127.3
_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
  Tl3+   3.000
  Bi3+   3.000
  Sr2+   2.000
  Cu3+   2.930
  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
  Tl1   Tl3+   4 m 0.062(1) 0. 0.5 0.1625(25)  0 d
  Bi1   Bi3+   4 m 0.062(1) 0. 0.5 0.080(1)  0 d
  Sr1   Sr2+   2 h 0.5 0.5 0.2018(2) 0.930(5)  0 d
  Bi2   Bi3+   2 h 0.5 0.5 0.2018(2) 0.070(5)  0 d
  Cu1   Cu3+   1 a 0. 0. 0. 1.  0 d
  O1    O2-    2 f 0.5 0. 0. 0.98(1)  0 d
  O2    O2-    4 k 0.412(1) 0.412(1) 0.5 0.255(5)  0 d
  O3    O2-    2 g 0. 0. 0.2779(2) 1.005(10)  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Sr1   0.0069(3) 0. 0. 0.0069(3) 0. 0.0209(8)
  Bi2   0.0069(3) 0. 0. 0.0069(3) 0. 0.0209(8)
  O1    0.0017(5) 0. 0. 0.0069(5) 0. 0.0242(8)
  O2    0.0129(12) -0.0028(18) 0. 0.0129(12) 0. 0.0193(18)
  O3    0.0152(3) 0. 0. 0.0152(3) 0. 0.0041(8)
_refine_ls_R_factor_all            0.032