#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://cod.ibt.lt/cod/cif/1/1008355.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_1008355
_chemical_name_systematic
;
Yttrium barium copper oxide (.9/2.1/3/6) - prepared at T = 950 C
;
_chemical_formula_structural       'Y0.9 Ba2.1 Cu3 O6'
_chemical_formula_sum            'Ba2.1 Cu3 O6 Y0.9'
_[local]_cod_chemical_formula_sum_orig 'Ba2.1 Cu3 O6 Y.9'
_publ_section_title
;
Crystal structure of Y~0.9~ Ba~2.1~ Cu~3~ O~6~, a compound related to
the high-T~c~ superconductor Y Ba~2~ Cu~3~ O~7~.
;
loop_
_publ_author_name
  'Bordet, P'
  'Chaillout, C'
  'Capponi, J J'
  'Chenavas, J'
  'Marezio, M'
_journal_name_full                 'Nature (London)'
_journal_coden_ASTM                NATUAS
_journal_volume                    327
_journal_year                      1987
_journal_page_first                687
_journal_page_last                 689
_cell_length_a                     3.8715(6)
_cell_length_b                     3.8715(6)
_cell_length_c                     11.738(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       175.9
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 4/m m m'
_symmetry_Int_Tables_number        123
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  '-y,x,z'
  'y,-x,z'
  'y,x,z'
  '-y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,-z'
  '-x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,-z'
  'y,x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Y3+    3.000
  Cu2+   1.700
  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 h 0.5 0.5 0.1921(1) 1.  0 d
  Y1    Y3+    1 d 0.5 0.5 0.5 0.89(4)  0 d
  Ba2   Ba2+   1 d 0.5 0.5 0.5 0.11(4)  0 d
  Cu1   Cu2+   1 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   2 g 0. 0. 0.3605(2) 1.  0 d
  O1    O2-    2 g 0. 0. 0.154(1) 1.  0 d
  O2    O2-    4 i 0.5 0. 0.3794(7) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.0105(2) 0. 0. 0.0105(2) 0. 0.0148(4)
  Y1    0.0051(5) 0. 0. 0.0051(5) 0. 0.0111(9)
  Ba2   0.0051(5) 0. 0. 0.0051(5) 0. 0.0111(9)
  Cu1   0.0193(8) 0. 0. 0.0193(8) 0. 0.017(2)
  Cu2   0.0029(3) 0. 0. 0.0029(3) 0. 0.0129(8)
  O1    0.018(2) 0. 0. 0.018(2) 0. 0.010(5)
  O2    0.003(2) 0. 0. 0.009(2) 0. 0.015(3)
_refine_ls_R_factor_all            0.046
