#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001812.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_1001812
_chemical_name_systematic
;
Thallium mercury strontium barium iron oxide (1.4/0.47/2/1/2/8.75)
;
_chemical_formula_structural       '(Tl1.402 Hg0.467) Sr2 Ba Fe2 O8.75'
_chemical_formula_analytical       '(Tl1.5 Hg0.5) Sr2 Ba Fe2 O8.75'
_chemical_formula_sum            'Ba Fe2 Hg0.467 O8.75 Sr2 Tl1.402'
_[local]_cod_chemical_formula_sum_orig 'Ba Fe2 Hg.467 O8.75 Sr2 Tl1.402'
_publ_section_title
;
New mixed valent ferrites (Tl1.5 Hg0.5) Sr3-x Bax Fe2 O9-d (0<x<2) with
the Tl-2212-type structure
;
loop_
_publ_author_name
  'Nguyen, N'
  'Groult, D'
  'Boullay, P'
  'Michel, C'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    132
_journal_year                      1997
_journal_page_first                308
_journal_page_last                 314
_cell_length_a                     3.8445(1)
_cell_length_b                     3.8445(1)
_cell_length_c                     30.09799(100)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       444.9
_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
  Hg2+   2.000
  Ba2+   2.000
  Sr2+   2.000
  Fe3+   3.180
  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. 0.2862(1) 0.701(11)  0 d
  Hg1   Hg2+   4 e 0. 0. 0.2862(1) 0.234(4)  0 d
  Ba1   Ba2+   4 e 0. 0. 0.1300(2) 0.30(1)  0 d
  Sr1   Sr2+   4 e 0. 0. 0.1300(2) 0.70(1)  0 d
  Ba2   Ba2+   2 a 0. 0. 0. 0.40(2)  0 d
  Sr2   Sr2+   2 a 0. 0. 0. 0.60(2)  0 d
  Fe1   Fe3+   4 e 0. 0. 0.4360(3) 1.  0 d
  O1    O2-    2 b 0. 0. 0.5 1.  0 d
  O2    O2-    4 e 0. 0. 0.354(1) 1.  0 d
  O3    O2-   16 n 0.11(2) 0. 0.221(2) 0.219(13)  0 d
  O4    O2-    8 g 0. 0.5 0.4277(7) 1.  0 d
_refine_ls_R_factor_all            0.073