#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004109.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_1004109
_chemical_name_systematic          'Tetrastrontium nonaoxotriniccolate'
_chemical_formula_structural       'Sr4 (Ni3 O9)'
_chemical_formula_sum              'Ni3 O9 Sr4'
_publ_section_title
;
Preliminary crystal structure of mixed-valency Sr4 Ni3 O9, the actual
formula of the so-called Sr5 Ni4 O11
;
loop_
_publ_author_name
  'Abraham, F'
  'Minaud, S'
  'Renard, C'
_journal_name_full                 'Journal of Materials Chemistry'
_journal_coden_ASTM                JMACEP
_journal_volume                    4
_journal_year                      1994
_journal_page_first                1763
_journal_page_last                 1764
_journal_issue                     11
_cell_length_a                     9.477(1)
_cell_length_b                     9.477(1)
_cell_length_c                     7.825(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       608.6
_cell_formula_units_Z              3
_exptl_crystal_density_meas        5.4(10)
_symmetry_space_group_name_H-M     'P 3 2 1'
_symmetry_Int_Tables_number        150
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   2.000
  Ni3+   3.330
  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
  Sr1   Sr2+   6 g 0.0233(3) 0.6918(3) 0.2476(3) 1.  0 d
  Sr2   Sr2+   3 f 0.3276(4) 0. 0.5 1.  0 d
  Sr3   Sr2+   3 e 0.3603(3) 0. 0. 1.  0 d
  Ni1   Ni3+   2 d 0.3333 0.6667 0.1086(9) 1.  0 d
  Ni2   Ni3+   2 d 0.3333 0.6667 0.4217(6) 1.  0 d
  Ni3   Ni3+   2 c 0. 0. 0.3383(7) 1.  0 d
  Ni4   Ni3+   2 d 0.6667 0.3333 0.237(1) 0.58  0 d
  Ni5   Ni3+   1 a 0. 0. 0. 0.655  0 d
  Ni6   Ni3+   6 g 0.610(2) 0.273(2) 0.241(2) 0.14  0 d
  Ni7   Ni3+   3 e 0.924(4) 0. 0. 0.115  0 d
  O1    O2-    6 g 0.819(2) 0.500(2) 0.038(2) 1.  0 d
  O2    O2-    6 g 0.158(3) 0.007(2) 0.190(3) 1.  0 d
  O3    O2-    6 g 0.172(3) 0.519(3) 0.263(2) 1.  0 d
  O4    O2-    6 g 0.671(2) 0.177(2) 0.445(2) 1.  0 d
  O5    O2-    3 f 0.846(3) 0. 0.5 1.  0 d
_refine_ls_R_factor_all            0.045
_cod_database_code 1004109