#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001803.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_1001803
_chemical_name_systematic
;
Thallium barium strontium copper oxide (5/3/5/3/19)
;
_chemical_formula_structural       'Tl5 Ba3 Sr5 Cu3 O19'
_chemical_formula_sum              'Ba3 Cu3 O19 Sr5 Tl5'
_publ_section_title
;
A new structure related to the layered cuprates: the "1201" shear-like
phase Tl5 Ba3 Sr5 Cu3 O19, third member of the series (Tl A2 Cu O5)m .
(Tl2 A2 O4)
;
loop_
_publ_author_name
  'Letouze, F'
  'Martin, C'
  'Hervieu, M'
  'Michel, C'
  'Maignan, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    128
_journal_year                      1997
_journal_page_first                150
_journal_page_last                 155
_cell_length_a                     3.7536(2)
_cell_length_b                     30.631(2)
_cell_length_c                     9.219(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1060.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'A 2 m m'
_symmetry_Int_Tables_number        35
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,-y,z'
  'x,y,-z'
  'x,1/2+y,1/2+z'
  'x,1/2-y,1/2-z'
  'x,1/2-y,1/2+z'
  'x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tl3+   3.000
  Ba2+   2.000
  Sr2+   2.000
  Cu2+   2.333
  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+   2 b 0. 0. 0.5 1.  0 d
  Tl2   Tl3+   4 d 0. 0.1128(3) 0.5 1.  0 d
  Tl3   Tl3+   4 d 0. 0.2397(3) 0.5 1.  0 d
  Ba1   Ba2+   8 f 0.5 0.0615(4) 0.2011(7) 0.275(25)  0 d
  Sr1   Sr2+   8 f 0.5 0.0615(4) 0.2011(7) 0.725(25)  0 d
  Ba2   Ba2+   8 f 0.5 0.1844(3) 0.2152(9) 0.475(25)  0 d
  Sr2   Sr2+   8 f 0.5 0.1844(3) 0.2152(9) 0.525(25)  0 d
  Cu1   Cu2+   2 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   4 d 0. 0.1212(7) 0. 1.  0 d
  O1    O2-    2 a 0.5 0. 0. 1.  0 d
  O2    O2-    4 d 0.5 0.1212(7) 0. 1.  0 d
  O3    O2-    4 e 0. 0. 0.263(2) 1.  0 d
  O4    O2-    8 f 0. 0.1212(7) 0.263(2) 1.  0 d
  O5    O2-    4 d 0. 0.0606(7) 0. 1.  0 d
  O6    O2-    4 d 0.5 0.056(3) 0.5 1.  0 d
  O7    O2-    4 d 0.5 0.176(3) 0.5 1.  0 d
  O8    O2-    4 c 0. 0.25 0.25 1.  0 d
  O9    O2-    4 d 0. 0.186(2) 0. 1.  0 d
_refine_ls_R_factor_all            0.097