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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/12/1001250.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_1001250
_chemical_name_systematic          'Diyttrium barium zinc oxide'
_chemical_formula_structural       'Y2 Ba Zn O5'
_chemical_formula_sum              'Ba O5 Y2 Zn'
_publ_section_title
;
Ln~2~ Ba Zn O~5~ and Ln~2~ Ba Zn~1-X~ Cu~X~ O~5~: A Series of Zinc
Oxides with Zinc in a Pyramidal Coordination
;
loop_
_publ_author_name
  'Michel, C'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    49
_journal_year                      1983
_journal_page_first                150
_journal_page_last                 156
_cell_length_a                     7.068(3)
_cell_length_b                     12.324(4)
_cell_length_c                     5.706(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       497.0
_cell_formula_units_Z              4
_exptl_crystal_density_meas        6.2
_symmetry_space_group_name_H-M     'P b n m'
_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,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  'x,y,1/2-z'
  '1/2-x,1/2+y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Y3+    3.000
  Ba2+   2.000
  Zn2+   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
  Y1    Y3+    4 c 0.122(1) 0.2937(5) 0.25 1.  0 d
  Y2    Y3+    4 c 0.3956(9) 0.0734(5) 0.25 1.  0 d
  Ba1   Ba2+   4 c 0.9233(5) 0.9004(3) 0.25 1.  0 d
  Zn1   Zn2+   4 c 0.6942(9) 0.6505(6) 0.25 1.  0 d
  O1    O2-    8 d 0.167(3) 0.437(2) -0.013(2) 1.  0 d
  O2    O2-    8 d 0.355(4) 0.243(1) 0.480(3) 1.  0 d
  O3    O2-    4 c 0.075(4) 0.106(2) 0.25 1.  0 d
_refine_ls_R_factor_all            0.062
_cod_database_code 1001250
_journal_paper_doi 10.1016/0022-4596(83)90108-1