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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/1/00/15/1001523.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_1001523
loop_
_publ_author_name
'Huve, M'
'Martin, C'
'Michel, C'
'Maignan, A'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Influence of the size of alkaline earth cations on the structural
distortion and transport properties of the semiconducting 1212 - type
cuprates TlBa₂₋ₓSrₓLnCu₂O₇
;
_journal_coden_ASTM              JPCSAW
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              145
_journal_page_last               152
_journal_paper_doi               10.1016/0022-3697(93)90302-8
_journal_volume                  54
_journal_year                    1993
_chemical_formula_structural     'Tl (Ba Sr) Nd Cu2 O7'
_chemical_formula_sum            'Ba Cu2 Nd O7 Sr Tl'
_chemical_name_systematic
;
Thallium(III) barium strontium neodymium dicopper 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                   3.8798(1)
_cell_length_b                   3.8798(1)
_cell_length_c                   12.2573(5)
_cell_volume                     184.5
_refine_ls_R_factor_all          0.08
_cod_database_code               1001523
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 0.081(2) 0. 0. 0.25 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2084(2) 0.5 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2084(2) 0.5 0 d
Nd1 Nd3+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3609(4) 1. 0 d
O1 O2- 4 i 0. 0.5 0.376(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.174(2) 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ba2+ 2.000
Sr2+ 2.000
Nd3+ 3.000
Cu2+ 2.000
O2- -2.000
