#------------------------------------------------------------------------------
#$Date: 2010-03-31 14:32:11 +0100 (Wed, 31 Mar 2010) $
#$Revision: 1063 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008676.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_1008676
_chemical_name_systematic          'Mercury barium copper oxide (0.98/2/1/4.34)'
_chemical_formula_structural       'Hg0.98 Ba2 Cu O4.34'
_chemical_formula_analytical       'Hg0.9 Cu0.1 Ba2 Cu O4.34'
_chemical_formula_sum            'Ba2 Cu Hg0.98 O4.34'
_[local]_cod_chemical_formula_sum_orig 'Ba2 Cu Hg.98 O4.34'
_publ_section_title
;
On the possibility of replacing Hg by Cu in the Hg Ba2 Cu O(4+d) phase
synthesized under high-pressure
;
loop_
_publ_author_name
  'Alexandre, E T'
  'Loureiro, S M'
  'Antipov, E V'
  'Bordet, P'
  'de Brion, S'
  'Capponi, J J'
  'Marezio, M'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    245
_journal_year                      1995
_journal_page_first                207
_journal_page_last                 211
_cell_length_a                     3.86586(5)
_cell_length_b                     3.86586(5)
_cell_length_c                     9.4764(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       141.6
_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
  Hg2+   2.000
  Ba2+   2.000
  Cu3+   2.720
  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
  Hg1   Hg2+   1 a 0. 0. 0. 0.98(2)  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.2950(2) 1.  0 d
  Cu1   Cu3+   1 b 0. 0. 0.5 1.  0 d
  O1    O2-    2 g 0. 0. 0.203(2) 1.  0 d
  O2    O2-    2 e 0. 0.5 0.5 1.  0 d
  O3    O2-    1 c 0.5 0.5 0. 0.34(6)  0 d
_refine_ls_R_factor_all            0.051
_cod_database_code 1008676