#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/1/1006070.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_1006070
_chemical_name_systematic
;
Erbium calcium barium nickel oxide (1.8/0.2/1/1/4.8)
;
_chemical_formula_structural       '(Er1.81 Ca0.19) Ba Ni O4.76'
_chemical_formula_sum            'Ba Ca0.19 Er1.81 Ni O4.76'
_[local]_cod_chemical_formula_sum_orig 'Ba Ca.19 Er1.81 Ni O4.76'
_publ_section_title
;
Hole and electron doping of R~2~BaNiO~5~ (R=rare earths)
;
loop_
_publ_author_name
  'Alonso, J A'
  'Rasines, I'
  'Rodriguez-Carvajal, J'
  'Torrance, J B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    109
_journal_year                      1994
_journal_page_first                231
_journal_page_last                 240
_cell_length_a                     3.7106(2)
_cell_length_b                     5.7461(4)
_cell_length_c                     11.3007(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       240.9
_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
  Ca2+   2.000
  Er3+   2.850
  Ba2+   2.000
  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
  Ca1   Ca2+   4 j 0.5 0. 0.2047(2) 0.095  0 d
  Er1   Er3+   4 j 0.5 0. 0.2047(2) 0.905  0 d
  Ba1   Ba2+   2 c 0.5 0.5 0. 1.  0 d
  Ni1   Ni2+   2 a 0. 0. 0. 1.  0 d
  O1    O2-    8 l 0. 0.2408(6) 0.1487(2) 1.  0 d
  O2    O2-    2 a 0.5 0. 0. 0.76(2)  0 d
_refine_ls_R_factor_all            0.0091