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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001367.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_1001367
loop_
_publ_author_name
'Hervieu, M'
'Maignan, A'
'Martin, C'
'Michel, C'
'Provost, J'
'Raveau, B'
_publ_section_title
;
A New Member of the Thallium Superconductive Series. The "1212" Oxide
Tl Ba₂ Ca Cu₂ O8-y: Importance of Oxygen Content
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              212
_journal_page_last               215
_journal_paper_doi               10.1016/0022-4596(88)90321-0
_journal_volume                  75
_journal_year                    1988
_chemical_formula_structural     'Tl Ba2 Ca Cu2 O7'
_chemical_formula_sum            'Ba2 Ca Cu2 O7 Tl'
_chemical_name_systematic
;
Thallium(III) dibarium calcium dicopper(II,III) oxide
;
_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                   3.833
_cell_length_b                   3.833
_cell_length_c                   12.68
_cell_volume                     186.3
_refine_ls_R_factor_all          0.07
_cod_database_code               1001367
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
Tl1 Tl3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 g 0. 0. 0.287(1) 1. 0 d
Tl2 Tl3+ 1 a 0. 0. 0. 0.1 0 d
Ca1 Ca2+ 1 a 0. 0. 0. 0.9 0 d
Cu1 Cu3+ 2 f 0.5 0.5 0.130(2) 0.95(7) 0 d
O1 O2- 4 i 0. 0.5 0.125(6) 1. 0 d
O2 O2- 2 h 0.5 0.5 0.323(6) 1. 0 d
O3 O2- 1 b 0. 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ba2+ 2.000
Ca2+ 2.000
Cu3+ 2.580
O2- -2.000
