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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008676.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
loop_
_publ_author_name
'Alexandre, E T'
'Loureiro, S M'
'Antipov, E V'
'Bordet, P'
'de Brion, S'
'Capponi, J J'
'Marezio, M'
_publ_section_title
;
On the possibility of replacing Hg by Cu in the Hg Ba2 Cu O(4+d) phase
synthesized under high-pressure
;
_journal_coden_ASTM              PHYCE6
_journal_name_full               'Physica C (Amsterdam) (152,1988-)'
_journal_page_first              207
_journal_page_last               211
_journal_paper_doi               10.1016/0921-4534(95)00094-1
_journal_volume                  245
_journal_year                    1995
_chemical_formula_analytical     'Hg0.9 Cu0.1 Ba2 Cu O4.34'
_chemical_formula_structural     'Hg0.98 Ba2 Cu O4.34'
_chemical_formula_sum            'Ba2 Cu Hg0.98 O4.34'
_chemical_name_systematic        'Mercury barium copper oxide (0.98/2/1/4.34)'
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.86586(5)
_cell_length_b                   3.86586(5)
_cell_length_c                   9.4764(3)
_cell_volume                     141.6
_refine_ls_R_factor_all          0.051
_cod_original_formula_sum        'Ba2 Cu Hg.98 O4.34'
_cod_database_code               1008676
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Ba2+ 2.000
Cu3+ 2.720
O2- -2.000
