data_1001697
_chemical_name_systematic
;
Hexastrontium trineodymium pentacopper copper(III) oxide
;
_chemical_formula_structural       'Sr6 Nd3 Cu6 O17'
_chemical_formula_sum              'Cu6 Nd3 O17 Sr6'
_publ_section_title
;
Sr6 Nd3 Cu6 O17: an intergrowth of the "123"-phase and rock salt-type
structure
;
loop_
_publ_author_name
  'Caignaert, V'
  'Retoux, R'
  'Hervieu, M'
  'Michel, C'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    91
_journal_year                      1991
_journal_page_first                41
_journal_page_last                 46
_cell_length_a                     3.7547(1)
_cell_length_b                     11.4882(4)
_cell_length_c                     20.0976(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       866.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I m m m'
_symmetry_Int_Tables_number        71
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,z'
  '-x,-y,-z'
  '-x,y,z'
  'x,-y,z'
  'x,y,-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-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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  Sr2+   2.000
  Cu2+   2.167
  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
  Nd1   Nd3+   2 a 0. 0. 0. 1.  0 d
  Nd2   Nd3+   4 g 0. 0.2989(4) 0. 0.56(16)  0 d
  Sr1   Sr2+   4 g 0. 0.2989(4) 0. 0.44(16)  0 d
  Nd3   Nd3+   4 i 0. 0. 0.1962(3) 0.44(16)  0 d
  Sr2   Sr2+   4 i 0. 0. 0.1962(3) 0.56(16)  0 d
  Sr3   Sr2+   8 l 0. 0.3231(4) 0.1772(2) 1.  0 d
  Cu1   Cu2+   4 i 0. 0. 0.5881(3) 1.  0 d
  Cu2   Cu2+   8 l 0. 0.3521(3) 0.6010(2) 1.  0 d
  O1    O2-    8 l 0. 0.1610(5) 0.4154(2) 1.  0 d
  O2    O2-    8 l 0. 0.1352(4) 0.0979(3) 1.  0 d
  O3    O2-    4 i 0. 0. 0.6849(4) 1.  0 d
  O4    O2-    8 l 0. 0.3495(5) 0.7013(2) 1.  0 d
  O5    O2-    4 h 0. 0.3678(5) 0.5 1.  0 d
  O6    O2-    4 f 0.3077(44) 0. 0.5 0.5  0 d
_refine_ls_R_factor_all            0.048