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#$Date: 2015-01-27 16:42:12 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130148 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001352.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_1001352
_chemical_name_systematic          'Distrontium dimanganese pentaoxide'
_chemical_formula_structural       'Sr2 Mn2 O5'
_chemical_formula_sum              'Mn2 O5 Sr2'
_publ_section_title
;
Sr~2~Mn~2~O~5~, an oxygen-defect perovskite with Mn(III) in square
pyramidal coordination
;
loop_
_publ_author_name
  'Caignaert, V.'
  'Nguyen, N.'
  'Hervieu, M.'
  'Raveau, B.'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    20
_journal_year                      1985
_journal_page_first                479
_journal_page_last                 484
_cell_length_a                     5.523(1)
_cell_length_b                     10.761(5)
_cell_length_c                     3.811(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       226.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P b a m'
_symmetry_Int_Tables_number        55
_symmetry_cell_setting             orthorhombic
_exptl_crystal_thermal_history
;
 SrCO3 and Mn3O4 were first mixed and heated at 1100\%C in air, and
 then heated at 1450\%C in air.

 The resulting product was heated in an evacuated silica ampoule at
 500\%C in the presence of zirconium.
;
_cod_depositor_comments
;

  After consulting the originnal paper, fixing coordinate x for the Sr
  site, adding B-factors, adding sample thermal history and fixing
  author name syntax.

  Saulius Gra\<zulis
  2013-10-30
;
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   2.000
  Mn3+   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
_atom_site_B_iso_or_equiv
  Sr1   Sr2+   4 h 0.2847(1) 0.3631(1) 0.5 1.  0 d 0.51
  Mn1   Mn3+   4 g 0.2583(2) 0.1236(1) 0.  1.  0 d 0.02
  O1    O2-    4 h 0.2790(1) 0.0912(4) 0.5 1.  0 d 0.73
  O2    O2-    4 g 0.5530(6) 0.2259(5) 0.  1.  0 d 0.05
  O3    O2-    2 b 0.        0.        0.  1.  0 d 0.06
_refine_ls_R_factor_all            0.031
_cod_database_code 1001352
_journal_paper_doi 10.1016/0025-5408(85)90101-1