data_1001725
_chemical_name_systematic
;
Thallium chromate strontium coppper oxide (3/1/8/4/16)
;
_chemical_formula_structural       'Tl3 (Cr O4) Sr8 Cu4 O16'
_chemical_formula_sum              'Cr Cu4 O20 Sr8 Tl3'
_publ_section_title
;
The superconducting copper oxychromate Tl3 (Cr O4) Sr8 Cu4 O16 : long-
range ordering between thallium and chromium
;
loop_
_publ_author_name
  'Martin, C'
  'Letouze, F'
  'Maignan, A'
  'Seshadri, R'
  'Michel, C'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Chemistry of Materials (1,1989-'
_journal_coden_ASTM                CMATEX
_journal_volume                    8
_journal_year                      1996
_journal_page_first                865
_journal_page_last                 873
_cell_length_a                     3.778(1)
_cell_length_b                     15.244(1)
_cell_length_c                     17.67699(100)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1018.1
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'A m m 2'
_symmetry_Int_Tables_number        38
_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
  Cr6+   6.000
  Cu2+   2.250
  Sr2+   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 d 0. 0.218(1) 0. 1.  0 d
  Tl2   Tl3+   2 a 0. 0. 0. 1.  0 d
  Cr1   Cr6+   2 a 0. 0. 0.5 1.  0 d
  Cu1   Cu2+   2 a 0. 0. 0.7471(7) 1.  0 d
  Cu2   Cu2+   2 a 0. 0. 0.2529(7) 1.  0 d
  Cu3   Cu2+   4 d 0. 0.25 0.25 1.  0 d
  Sr1   Sr2+   4 e 0.5 0.121(4) 0.1523(3) 1.  0 d
  Sr2   Sr2+   4 e 0.5 0.366(4) 0.1474(3) 1.  0 d
  Sr3   Sr2+   4 e 0.5 0.134(4) 0.3526(3) 1.  0 d
  Sr4   Sr2+   4 e 0.5 0.378(4) 0.3477(3) 1.  0 d
  O1    O2-    2 b 0.5 0. 0.267(2) 1.  0 d
  O2    O2-    2 b 0.5 0. 0.733(2) 1.  0 d
  O3    O2-    4 e 0.5 0.25 0.25 1.  0 d
  O4    O2-    4 d 0. 0.125 0.2562(2) 1.  0 d
  O5    O2-    4 d 0. 0.125 0.7438(2) 1.  0 d
  O6    O2-    2 a 0. 0. 0.102(2) 1.  0 d
  O7    O2-    2 a 0. 0. 0.430(2) 1.  0 d
  O8    O2-    2 a 0. 0. 0.570(2) 1.  0 d
  O9    O2-    2 a 0. 0. 0.898(2) 1.  0 d
  O10   O2-    4 d 0. 0.25 0.108(1) 1.  0 d
  O11   O2-    4 d 0. 0.25 0.892(1) 1.  0 d
  O12   O2-    4 e 0.5 0.125 0. 1.  0 d
  O13   O2-    4 e 0.5 0.109(3) 0.5 1.  0 d
_refine_ls_R_factor_all            0.08