#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001366.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_1001366
_chemical_name_systematic
;
Thallium(I,III) barium calcium copper(III) oxide (1.82/2/1.9/3/10.94)
;
_chemical_formula_structural       'Tl1.82 Ba2 Ca1.9 Cu3 O10.94'
_chemical_formula_sum              'Ba2 Ca1.9 Cu3 O10.94 Tl1.82'
_publ_section_title
;
The 125 K Superconductor Tl~2-x~ Ba~2~ Ca~2~ Cu~3~ O~10+d~: A Tentative
Structural Model
;
loop_
_publ_author_name
  'Hervieu, M'
  'Michel, C'
  'Maignan, A'
  'Martin, C'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    74
_journal_year                      1988
_journal_page_first                428
_journal_page_last                 432
_cell_length_a                     3.85
_cell_length_b                     3.85
_cell_length_c                     35.6
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       527.7
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I 4/m m m'
_symmetry_Int_Tables_number        139
_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'
  '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_type_symbol
_atom_type_oxidation_number
  Tl3+   3.000
  Ba2+   2.000
  Ca2+   2.000
  Tl2+   2.160
  Cu3+   2.870
  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 e 0. 0. 0.2185(6) 0.879(9)  0 d
  Ba1   Ba2+   4 e 0. 0. 0.6428(4) 1.  0 d
  Ca1   Ca2+   4 e 0. 0. 0.5432(1) 0.97  0 d
  Tl2   Tl2+   4 e 0. 0. 0.5432(1) 0.03  0 d
  Cu1   Cu3+   2 a 0. 0. 0. 1.  0 d
  Cu2   Cu3+   4 e 0. 0. 0.0995(8) 1.  0 d
  O1    O2-    4 c 0. 0.5 0. 1.  0 d
  O2    O2-    4 e 0. 0. 0.049(6) 0.47(6)  0 d
  O3    O2-    8 g 0. 0.5 0.095(3) 1.  0 d
  O4    O2-    4 e 0. 0. 0.155(5) 1.  0 d
  O5    O2-    4 e 0. 0. 0.718(8) 1.  0 d
_refine_ls_R_factor_all            0.07