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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000265.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_1000265
loop_
_publ_author_name
'Attfield, J P'
'Ferey, G'
_publ_section_title
;
Preparation and Crystal Structures of La~2~ Cu~1-x~ Li~x~ O~4~ Solid
Solutions and Evidence for a New Oxide with a defect K~2~ Ni F~4~
Structure: La~4~ Li~2~ O~7~
;
_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 Cu0.85 Li0.15 O3.97'
_chemical_formula_sum            'Cu0.85 La2 Li0.15 O3.97'
_chemical_name_systematic        'Lanthanum copper lithium oxide (2/.9/.2/4)'
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-A 2ab 2ab'
_symmetry_space_group_name_H-M   'A b m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3617(1)
_cell_length_b                   5.3147(1)
_cell_length_c                   13.1066(1)
_cell_volume                     373.5
_refine_ls_R_factor_all          0.051
_[local]_cod_chemical_formula_sum_orig 'Cu.85 La2 Li.15 O3.97'
_cod_database_code               1000265
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,y,1/2-z
1/2-x,y,1/2+z
-x,-y,-z
x,-y,z
1/2-x,-y,1/2+z
1/2+x,-y,1/2-z
x,1/2+y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
1/2-x,1/2+y,z
-x,1/2-y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
1/2+x,1/2-y,-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+ 8 f -0.0066(2) 0. 0.3619(1) 1. 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 0.855(4) 0 d
Li1 Li1+ 4 a 0. 0. 0. 0.145(4) 0 d
O1 O2- 8 d 0.25 0.25 -0.0062(1) 0.987(6) 0 d
O2 O2- 8 f 0.0304(2) 0. 0.1827(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Cu2+ 2.110
Li1+ 1.000
O2- -2.000