#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001693.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001693
_chemical_name_systematic
;
Bismuth strontium calcium iron oxide (1.8/3.8/0.2/2/10)
;
_chemical_formula_structural       'Bi1.77 (Sr1.8 Ca0.2) Sr2 Fe2 O10'
_chemical_formula_sum            'Bi1.77 Ca0.2 Fe2 O10 Sr3.8'
_[local]_cod_chemical_formula_sum_orig 'Bi1.77 Ca.2 Fe2 O10 Sr3.8'
_publ_section_title
;
The ferrites Bi(n+1) Sr2(n+2) Ba(n-1) Fe(n+1) O6(n+4): a series of
intergrowths of the 2201 and 0201 structures
;
loop_
_publ_author_name
  'Hervieu, M'
  'Pelloquin, D'
  'Michel, C'
  'Caldes, M T'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    118
_journal_year                      1995
_journal_page_first                227
_journal_page_last                 240
_cell_length_a                     5.414(2)
_cell_length_b                     5.414(2)
_cell_length_c                     18.52399(100)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       543.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C m 2 a'
_symmetry_Int_Tables_number        39
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z'
  '1/2+x,y,-z'
  '1/2-x,y,z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,-z'
  'x,1/2+y,-z'
  '-x,1/2+y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi3+   3.390
  Sr2+   2.000
  Ca2+   2.000
  Fe3+   3.000
  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
  Bi1   Bi3+   4 c 0.25 0. 0.4185(2) 0.885(5)  0 d
  Sr1   Sr2+   4 c 0.25 0.535(3) 0.2652(3) 0.900(15)  0 d
  Ca1   Ca2+   4 c 0.25 0.535(3) 0.2652(3) 0.100(15)  0 d
  Sr2   Sr2+   4 c 0.25 0.5 0.0697(4) 1.  0 d
  Fe1   Fe3+   4 c 0.25 0. 0.1606(5) 1.  0 d
  O1    O2-    4 c 0.25 0. 0.060(1) 1.  0 d
  O2    O2-    8 d 0. 0.25 0.1615(11) 1.  0 d
  O3    O2-    4 c 0.25 0. 0.297(1) 1.  0 d
  O4    O2-    8 d 0.381(6) 0.631(6) 0.392(2) 0.5  0 d
_refine_ls_R_factor_all            0.096
_cod_database_code 1001693