data_1001747
_chemical_name_systematic
;
Calcium gadolinium copper oxide chloride (3.8/2.2/3/8.16/3.84)
;
_chemical_formula_structural
;
(Ca0.9 Gd0.1)2 Ca2 Gd2 Cu3 O8 Cl2 (Cl0.92 O0.08)2
;
_chemical_formula_analytical       'Ca4 Gd2 Cu3 O8 Cl4'
_chemical_formula_sum              'Ca3.8 Cl3.84 Cu3 Gd2.2 O8.16'
_publ_section_title
;
New copper oxychlorides Ca4 Ln2 Cu3 O8 Cl4, first members of the
intergrowth series (Ca2 Cu O2 Cl2)m (Ln2 Ca2 Cu2 O6 Cl2)n (Ln =
Gd,Sm)
;
loop_
_publ_author_name
  'Pelloquin, D'
  'Sundaresan, A'
  'Hervieu, M'
  'Michel, C'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    127
_journal_year                      1996
_journal_page_first                315
_journal_page_last                 324
_cell_length_a                     3.8865(1)
_cell_length_b                     3.8865(1)
_cell_length_c                     41.827(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       631.8
_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
  Ca2+   2.000
  Gd3+   3.000
  Cu2+   1.987
  O2-   -2.000
  Cl1-  -1.000
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
  Ca1   Ca2+   4 e 0. 0. 0.4611(4) 0.90(2)  0 d
  Gd1   Gd3+   4 e 0. 0. 0.4611(4) 0.10(2)  0 d
  Ca2   Ca2+   4 e 0. 0. 0.1428(4) 1.  0 d
  Gd2   Gd3+   4 e 0. 0. 0.2219(2) 1.  0 d
  Cu1   Cu2+   2 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   4 e 0. 0. 0.3221(3) 1.  0 d
  O1    O2-    4 c 0. 0.5 0. 1.  0 d
  O2    O2-    8 g 0. 0.5 0.319(1) 1.  0 d
  O3    O2-    4 d 0. 0.5 0.25 1.  0 d
  Cl1   Cl1-   4 e 0. 0. 0.0644(5) 1.  0 d
  Cl2   Cl1-   4 e 0. 0. 0.3824(5) 0.92(4)  0 d
  O4    O2-    4 e 0. 0. 0.3824(5) 0.08(4)  0 d
_refine_ls_R_factor_all            0.089