#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1006059.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_1006059
_chemical_name_systematic          'Dithulium barium nickel oxide'
_chemical_formula_structural       'Tm2 Ba Ni O5'
_chemical_formula_sum              'Ba Ni O5 Tm2'
_publ_section_title
;
Polymorphism in the oxides R~2~NaNiO~5~ (R= Tm, Yb, Lu)
;
loop_
_publ_author_name
  'Garcia-Matres, E'
  'Rodriguez-Carvajal, J'
  'Martinez, J L'
  'Alonso, J A'
  'Salinas-Sanchez, A'
  'Saez-Puche, R'
_journal_name_full                 'Solid State Ionics'
_journal_coden_ASTM                SSIOD3
_journal_volume                    63
_journal_year                      1993
_journal_page_first                915
_journal_page_last                 921
_cell_length_a                     3.75124(4)
_cell_length_b                     5.72140(8)
_cell_length_c                     11.2456(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       241.4
_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
  Ba2+   2.000
  Tm3+   3.000
  Ni2+   2.000
  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
  Ba1   Ba2+   2 c 0.5 0.5 0. 1.  0 d
  Tm1   Tm3+   4 j 0.5 0. 0.2033(1) 1.  0 d
  Ni1   Ni2+   2 a 0. 0. 0. 1.  0 d
  O1    O2-    8 l 0. 0.2399(4) 0.1499(1) 1.  0 d
  O2    O2-    2 b 0.5 0. 0. 1.  0 d
_refine_ls_R_factor_all            0.0456
_cod_database_code 1006059