#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1006061.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_1006061
_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                     12.2003(2)
_cell_length_b                     5.6585(1)
_cell_length_c                     6.9744(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       481.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,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+   4 c 0.9035(3) 0.25 0.9243 1.  0 d
  Tm1   Tm3+   4 c 0.2918(2) 0.25 0.1244(3) 1.  0 d
  Tm2   Tm3+   4 c 0.0755(2) 0.25 0.3997(3) 1.  0 d
  Ni1   Ni2+   4 c 0.6561 0.25 0.6953(2) 1.  0 d
  O1    O2-    8 d 0.4356(1) -0.0042(4) 0.1703(2) 1.  0 d
  O2    O2-    8 d 0.22539(1) 0.4989(4) 0.3641(3) 1.  0 d
  O3    O2-    4 c 0.1033(2) 0.25 0.0765(4) 1.  0 d
_refine_ls_R_factor_all            0.0335