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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/1/00/11/1001172.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_1001172
loop_
_publ_author_name
'Er-Rakho, L'
'Michel, C'
'Provost, J'
'Raveau, B'
_publ_section_title
;
A Series of Oxygen-Defect Perovskites Containing Cu(II) and Cu(III):
The Oxides La₃₋ₓ Lnₓ Ba₃ (Cu(II)5-2y Cu(III)1+2y) O14+y
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              151
_journal_page_last               156
_journal_paper_doi               10.1016/0022-4596(81)90080-3
_journal_volume                  37
_journal_year                    1981
_chemical_formula_analytical     'La3 Ba3 Cu6 O14.10'
_chemical_formula_structural     'La3 Ba3 Cu6 O14'
_chemical_formula_sum            'Ba3 Cu6 La3 O14'
_chemical_name_systematic        'Lanthanum barium copper oxide (3/3/6/14)'
_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                   5.5253(4)
_cell_length_b                   5.5253(4)
_cell_length_c                   11.721(1)
_cell_volume                     357.8
_exptl_crystal_density_meas      6.7
_refine_ls_R_factor_all          0.039
_cod_database_code               1001172
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
La1 La3+ 4 i 0. 0.5 0.1798(3) 0.5 0 d
Ba1 Ba2+ 4 i 0. 0.5 0.1798(3) 0.5 0 d
La2 La3+ 2 f 0. 0.5 0.5 0.5 0 d
Ba2 Ba2+ 2 f 0. 0.5 0.5 0.5 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 1 c 0.5 0.5 0. 1. 0 d
Cu3 Cu2+ 2 g 0. 0. 0.348(2) 1. 0 d
Cu4 Cu2+ 2 h 0.5 0.5 0.346(2) 1. 0 d
O1 O2- 4 j 0.25 0.25 0. 1. 0 d
O2 O2- 8 r 0.25 0.25 0.358(2) 1. 0 d
O3 O2- 2 h 0.5 0.5 0.147(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ba2+ 2.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
