#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001576.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_1001576
_chemical_name_systematic
;
Thallium barium strontium calcium copper oxide (1.2/0.7/1.3/1.8/3/9)
;
_chemical_formula_structural       'Tl1.16 (Ba0.72 Sr1.28) Ca1.84 Cu3 O9'
_chemical_formula_sum            'Ba0.72 Ca1.84 Cu3 O9 Sr1.28 Tl1.16'
_[local]_cod_chemical_formula_sum_orig 'Ba.72 Ca1.84 Cu3 O9 Sr1.28 Tl1.16'
_publ_section_title
;
A Sr-rich 1223 cuprate, Tl~1+x~Ba~2/3~Sr~4/3~Ca~2-x~Cu~3~O~9~ with a
T~c~ of 110K . A single-crystal study.
;
loop_
_publ_author_name
  'Martin, C'
  'Maignan, A'
  'Huve, M'
  'Labbe, Ph'
  'Ledesert, M'
  'Leligny, H'
  'Raveau, B'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    217
_journal_year                      1993
_journal_page_first                106
_journal_page_last                 112
_cell_length_a                     3.8274(4)
_cell_length_b                     3.8274(4)
_cell_length_c                     15.524(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       227.4
_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
  Cu2+   2.280
  Ba2+   2.000
  Sr2+   2.000
  Ca2+   2.000
  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 l 0.0872(8) 0. 0. 0.25  0 d
  Cu1   Cu2+   1 b 0. 0. 0.5 1.  0 d
  Cu2   Cu2+   2 g 0. 0. 0.2902(2) 1.  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.1690(1) 0.36(2)  0 d
  Sr1   Sr2+   2 h 0.5 0.5 0.1690(1) 0.64(2)  0 d
  Ca1   Ca2+   2 h 0.5 0.5 0.3931(2) 0.92(1)  0 d
  Tl2   Tl3+   2 h 0.5 0.5 0.3931(2) 0.08(1)  0 d
  O1    O2-    2 e 0.5 0. 0.5 1.  0 d
  O2    O2-    4 i 0.5 0. 0.2964(6) 1.  0 d
  O3    O2-    2 g 0. 0. 0.131(1) 1.  0 d
  O4    O2-    1 c 0.5 0.5 0. 1.  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
  Tl1   0.046(3) 0. 0. 0.024(1) 0. 0.081(5)
  Cu1   0.0067(9) 0. 0. 0.0067(9) 0. 0.009(1)
  Cu2   0.0078(6) 0. 0. 0.0078(6) 0. 0.011(1)
  Ba1   0.0070(3) 0. 0. 0.0070(3) 0. 0.0097(5)
  Sr1   0.0070(3) 0. 0. 0.0070(3) 0. 0.0097(5)
  Ca1   0.0065(6) 0. 0. 0.0065(6) 0. 0.010(1)
  Tl2   0.0065(6) 0. 0. 0.0065(6) 0. 0.010(1)
  O1    0.004(6) 0. 0. 0.026(9) 0. 0.021(6)
  O2    0.006(4) 0. 0. 0.009(4) 0. 0.020(4)
  O3    0.021(5) 0. 0. 0.021(5) 0. 0.012(6)
  O4    0.030(9) 0. 0. 0.030(9) 0. 0.004(8)
_refine_ls_R_factor_all            0.028