#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001791.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_1001791
loop_
_publ_author_name
'Sundaresan, A'
'Michel, C'
'Raveau, B'
'Huong, P V'
_publ_section_title
;
Charge-transfer-induced insulator-superconductor transition in Tl Ba2-x
Srx Ca0.4 Pr0.6 Cu2 O7-d : a joint neutron/X ray Rietveld refinement,
infrared absorption, and Raman scattering studies
;
_journal_coden_ASTM              CMATEX
_journal_name_full               'Chemistry of Materials (1,1989-'
_journal_page_first              2212
_journal_page_last               2217
_journal_paper_doi               10.1021/cm970377c
_journal_volume                  9
_journal_year                    1997
_chemical_formula_structural     'Tl0.964 (Ba Sr) (Ca0.432 Pr0.568) Cu2 O6.98'
_chemical_formula_sum            'Ba Ca0.432 Cu2 O6.98 Pr0.568 Sr Tl0.964'
_chemical_name_systematic
;
Thallium barium strontium calcium praseodymium copper oxide
(0.96/1/1/0.43/0.57/2/6.98)
;
_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                   3.85262(4)
_cell_length_b                   3.85262(4)
_cell_length_c                   12.2813(2)
_cell_volume                     182.3
_refine_ls_R_factor_all          0.07
_cod_original_formula_sum        'Ba Ca.432 Cu2 O6.98 Pr.568 Sr Tl.964'
_cod_database_code               1001791
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+ 4 l 0. 0.080(1) 0. 0.241(1) 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2094(1) 0.5 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2094(1) 0.5 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.432(6) 0 d
Pr1 Pr3+ 1 d 0.5 0.5 0.5 0.568(6) 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3621(1) 1. 0 d
O1 O2- 2 g 0. 0. 0.1681(2) 1. 0 d
O2 O2- 4 i 0.5 0. 0.3742(1) 1. 0 d
O3 O2- 4 n 0.5 0.399(2) 0. 0.245(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ba2+ 2.000
Sr2+ 2.000
Ca2+ 2.000
Pr3+ 3.000
Cu2+ 2.250
O2- -2.000
