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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000268.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_1000268
loop_
_publ_author_name
'Attfield, J P'
'Ferey, G'
_publ_section_title
;
Preparation and Crystal Structures of La₂ Cu₁₋ₓ Liₓ O₄ Solid
Solutions and Evidence for a New Oxide with a defect K₂ Ni F₄
Structure: La₄ Li₂ O₇
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              112
_journal_page_last               119
_journal_paper_doi               10.1016/0022-4596(89)90037-6
_journal_volume                  80
_journal_year                    1989
_chemical_formula_structural     'La2 Cu0.5 Li0.5 O4'
_chemical_formula_sum            'Cu0.5 La2 Li0.5 O4'
_chemical_name_systematic        'Lanthanum copper lithium oxide (2/.5/.5/4)'
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      65
_symmetry_space_group_name_Hall  '-A 2 2'
_symmetry_space_group_name_H-M   'A m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2517(9)
_cell_length_b                   5.251(1)
_cell_length_c                   13.1539(3)
_cell_volume                     362.7
_refine_ls_R_factor_all          0.083
_cod_original_formula_sum        'Cu.5 La2 Li.5 O4'
_cod_database_code               1000268
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,-y,z
-x,y,-z
-x,-y,-z
-x,y,z
x,y,-z
x,-y,z
x,1/2+y,1/2+z
x,1/2-y,1/2-z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,1/2-y,1/2-z
-x,1/2+y,1/2+z
x,1/2+y,1/2-z
x,1/2-y,1/2+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. 0.3622(1) 1. 0 d
La2 La3+ 4 j 0.5 0.5 0.3622(1) 1. 0 d
Cu1 Cu3+ 2 a 0. 0. 0. 1. 0 d
Li1 Li1+ 2 c 0.5 0.5 0. 1. 0 d
O1 O2- 8 o 0.248(2) 0.233(4) 0. 1. 0 d
O2 O2- 4 i 0. 0. 0.1808(1) 1. 0 d
O3 O2- 4 j 0.5 0.5 0.1808(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Cu3+ 3.000
Li1+ 1.000
O2- -2.000
