data_1001791
_chemical_name_systematic
;
Thallium barium strontium calcium praseodymium copper oxide
(0.96/1/1/0.43/0.57/2/6.98)
;
_chemical_formula_structural       'Tl0.964 (Ba Sr) (Ca0.432 Pr0.568) Cu2 O6.98'
_chemical_formula_sum              'Ba Ca.432 Cu2 O6.98 Pr.568 Sr Tl.964'
_publ_section_title
;
Charge-transfer-induced insulator-superconductor transition in Tl Ba2-x
Srx Ca0.4 Pr0.6 Cu2 O7-d : a joint neutron/X ray Rietveld refinement,
infrared absorption, and Raman scattering studies
;
loop_
_publ_author_name
  'Sundaresan, A'
  'Michel, C'
  'Raveau, B'
  'Huong, P V'
_journal_name_full                 'Chemistry of Materials (1,1989-'
_journal_coden_ASTM                CMATEX
_journal_volume                    9
_journal_year                      1997
_journal_page_first                2212
_journal_page_last                 2217
_cell_length_a                     3.85262(4)
_cell_length_b                     3.85262(4)
_cell_length_c                     12.2813(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       182.3
_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
  Ba2+   2.000
  Sr2+   2.000
  Ca2+   2.000
  Pr3+   3.000
  Cu2+   2.250
  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. 0.080(1) 0. 0.241(1)  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.2094(1) 0.5  0 d
  Sr1   Sr2+   2 h 0.5 0.5 0.2094(1) 0.5  0 d
  Ca1   Ca2+   1 d 0.5 0.5 0.5 0.432(6)  0 d
  Pr1   Pr3+   1 d 0.5 0.5 0.5 0.568(6)  0 d
  Cu1   Cu2+   2 g 0. 0. 0.3621(1) 1.  0 d
  O1    O2-    2 g 0. 0. 0.1681(2) 1.  0 d
  O2    O2-    4 i 0.5 0. 0.3742(1) 1.  0 d
  O3    O2-    4 n 0.5 0.399(2) 0. 0.245(4)  0 d
_refine_ls_R_factor_all            0.07