#------------------------------------------------------------------------------
#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001639.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_1001639
_chemical_name_systematic
;
Mercury barium praseodymium copper oxide (2/2/2/2/10)
;
_chemical_formula_structural       'Hg1.88 Ba2 Pr2 Cu2 O10'
_chemical_formula_analytical       '(Hg1.5 Cu0.2 Pr0.3) Ba2 Pr2 Cu2 O10'
_chemical_formula_sum              'Ba2 Cu2 Hg1.88 O10 Pr2'
_publ_section_title
;
A new cuprate with mercury bilayers: the "2222" oxide Hg2-x Mx Ba2 Pr2
Cu2 O10-d (M=Cu,Pr)
;
_space_group_IT_number           129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_[local]_cod_cif_authors_sg_H-M  'P 4/n m m Z'
loop_
_publ_author_name
  'Huve, M'
  'Martin, C'
  'Maignan, A'
  'Michel, C'
  'Van Tendeloo, G'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    114
_journal_year                      1995
_journal_page_first                230
_journal_page_last                 235
_cell_length_a                     3.9072(1)
_cell_length_b                     3.9072(1)
_cell_length_c                     17.21919(60)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       262.9
_cell_formula_units_Z              1
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,y,z'
  'x,1/2-y,z'
  '1/2-x,1/2-y,z'
  'y,x,z'
  '1/2-y,x,z'
  'y,1/2-x,z'
  '1/2-y,1/2-x,z'
  '-x,-y,-z'
  '1/2+x,-y,-z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,-z'
  '-y,-x,-z'
  '1/2+y,-x,-z'
  '-y,1/2+x,-z'
  '1/2+y,1/2+x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Hg2+   2.000
  Cu3+   3.000
  Ba2+   2.000
  Pr3+   3.120
  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+   2 c 0.75 0.75 0.4377(3) 0.94(4)  0 d
  Cu1   Cu3+   2 c 0.75 0.75 0.1743(7) 1.  0 d
  Ba1   Ba2+   2 c 0.25 0.25 0.2916(3) 1.  0 d
  Pr1   Pr3+   2 c 0.25 0.25 0.0762(3) 1.  0 d
  O1    O2-    2 a 0.25 0.75 0. 1.  0 d
  O2    O2-    4 f 0.75 0.25 0.175(1) 1.  0 d
  O3    O2-    2 c 0.75 0.75 0.312(2) 1.  0 d
  O4    O2-    2 c 0.25 0.25 0.448(2) 1.  0 d
_refine_ls_R_factor_all            0.076
_cod_database_code 1001639
_journal_paper_doi 10.1006/jssc.1995.1033