#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001575.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_1001575
loop_
_publ_author_name
'Martin, C'
'Huve, M'
'Van Tendeloo, G'
'Maignan, A'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
A mercury-based superconducting cuprate, intergrowth of the 2201 and
1201 structures Tl₂HgBa₄Cu₂O10+y
;
_journal_coden_ASTM              PHYCE6
_journal_name_full               'Physica C (Amsterdam) (152,1988-)'
_journal_page_first              274
_journal_page_last               278
_journal_paper_doi               10.1016/0921-4534(93)90590-M
_journal_volume                  212
_journal_year                    1993
_chemical_formula_structural     'Tl2 Hg Ba4 Cu2 O10'
_chemical_formula_sum            'Ba4 Cu2 Hg O10 Tl2'
_chemical_name_systematic
;
Dithallium(III) mercury tetrabarium dicopper oxide
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8584(1)
_cell_length_b                   3.8584(1)
_cell_length_c                   42.2031(9)
_cell_volume                     628.3
_refine_ls_R_factor_all          0.101
_cod_database_code               1001575
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
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-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+ 2 a 0. 0. 0. 1. 0 d
Tl1 Tl3+ 4 e 0. 0. 0.2240(1) 1. 0 d
Cu1 Cu2+ 4 e 0. 0. 0.1134(4) 1. 0 d
Ba1 Ba2+ 4 e 0.5 0.5 0.0673(2) 1. 0 d
Ba2 Ba2+ 4 e 0.5 0.5 0.1598(1) 1. 0 d
O1 O2- 4 e 0. 0. 0.050(1) 1. 0 d
O2 O2- 8 g 0.5 0. 0.114(1) 1. 0 d
O3 O2- 4 e 0. 0. 0.180(1) 1. 0 d
O4 O2- 4 e 0.5 0.5 0.229(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Tl3+ 3.000
Cu2+ 2.000
Ba2+ 2.000
O2- -2.000
