data_1001793
_chemical_name_systematic
;
Thallium strontium copper iron(III) carbonate oxide
(0.85/4/1.85/0.30/1/7)
;
_chemical_formula_structural       'Tl0.85 Sr4 Cu1.85 Fe0.30 (C O3) O7'
_chemical_formula_sum              'Cu1.85 Fe.3 O10 Sr4 Tl.85'
_publ_section_title
;
Stabilisation of a thallium oxycarbonate by trivalent iron: Tl0.85 Sr4
Cu1.85 Fe0.30 (C O3) O7
;
loop_
_publ_author_name
  'Letouze, F'
  'Martin, C'
  'Hervieu, M'
  'Nguyen, N'
  'Maignan, A'
  'Michel, C'
  'Raveau, B'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    34
_journal_year                      1997
_journal_page_first                983
_journal_page_last                 990
_cell_length_a                     3.8246(1)
_cell_length_b                     3.8246(1)
_cell_length_c                     16.5069(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       241.5
_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
  Fe3+   3.000
  Cu2+   2.459
  Sr2+   2.000
  C4+    4.000
  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 0.069(3) 0. 0. 0.2125  0 d
  Fe1   Fe3+   4 l 0.069(3) 0. 0. 0.0175  0 d
  Cu1   Cu2+   4 l 0.069(3) 0. 0. 0.02  0 d
  Sr1   Sr2+   2 h 0.5 0.5 0.1587(1) 1.  0 d
  Sr2   Sr2+   2 h 0.5 0.5 0.3737(2) 1.  0 d
  Cu2   Cu2+   2 g 0. 0. 0.2634(2) 0.885  0 d
  Fe2   Fe3+   2 g 0. 0. 0.2634(2) 0.115  0 d
  C1    C4+    1 b 0. 0. 0.5 1.  0 d
  O1    O2-    4 n 0.53(3) 0.5 0. 0.25  0 d
  O2    O2-    2 g 0. 0. 0.123(1) 1.  0 d
  O3    O2-    8 s 0.146(6) 0. 0.418(9) 0.25  0 d
  O4    O2-    4 m 0.34(1) 0. 0.5 0.25  0 d
  O5    O2-    4 i 0.5 0. 0.271(1) 1.  0 d
_refine_ls_R_factor_all            0.063