#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001763.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_1001763
loop_
_publ_author_name
'Michel, C'
'Hervieu, M'
'Martin, C'
'Maignan, A'
'Huve, M'
'Raveau, B'
_publ_section_title
;
Modulated ordering of bismuth and strontium in the "1201" cuprate
(Tl2/3 Bi1/3)0.97 Sr1.86 Bi0.14 Cu O5-d
;
_journal_coden_ASTM              PHYCE6
_journal_name_full               'Physica C (Amsterdam) (152,1988-)'
_journal_page_first              111
_journal_page_last               121
_journal_paper_doi               10.1016/S0921-4534(96)00527-8
_journal_volume                  271
_journal_year                    1996
_chemical_formula_structural
;
(Tl0.67 Bi0.33)0.97 (Sr1.86 Bi0.14) Cu O4.99
;
_chemical_formula_sum            'Bi0.4601 Cu O4.99 Sr1.86 Tl0.6499'
_chemical_name_systematic
;
Thallium bismuth strontium copper oxide (0.65/0.46/1.86/1/4.99)
;
_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                   3.7619(1)
_cell_length_b                   3.7619(1)
_cell_length_c                   8.9984(4)
_cell_volume                     127.3
_refine_ls_R_factor_all          0.032
_cod_original_formula_sum        'Bi.4601 Cu O4.99 Sr1.86 Tl.6499'
_cod_database_code               1001763
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sr1 0.0069(3) 0. 0. 0.0069(3) 0. 0.0209(8)
Bi2 0.0069(3) 0. 0. 0.0069(3) 0. 0.0209(8)
O1 0.0017(5) 0. 0. 0.0069(5) 0. 0.0242(8)
O2 0.0129(12) -0.0028(18) 0. 0.0129(12) 0. 0.0193(18)
O3 0.0152(3) 0. 0. 0.0152(3) 0. 0.0041(8)
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+ 4 m 0.062(1) 0. 0.5 0.1625(25) 0 d
Bi1 Bi3+ 4 m 0.062(1) 0. 0.5 0.080(1) 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2018(2) 0.930(5) 0 d
Bi2 Bi3+ 2 h 0.5 0.5 0.2018(2) 0.070(5) 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
O1 O2- 2 f 0.5 0. 0. 0.98(1) 0 d
O2 O2- 4 k 0.412(1) 0.412(1) 0.5 0.255(5) 0 d
O3 O2- 2 g 0. 0. 0.2779(2) 1.005(10) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Bi3+ 3.000
Sr2+ 2.000
Cu3+ 2.930
O2- -2.000
