#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/90/4319054.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_4319054
loop_
_publ_author_name
'Eva M. Tejada-Rosales'
'Juan Rodríguez-Carvajal'
'Nieves Casañ-Pastor'
'Pere Alemany'
'Eliseo Ruiz'
'M. Salah El-Fallah'
'Santiago Alvarez'
'Pedro Gómez-Romero'
_publ_section_title
;
 Room-Temperature Synthesis and Crystal, Magnetic, and Electronic
 Structure of the First Silver Copper Oxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6604
_journal_page_last               6613
_journal_paper_doi               10.1021/ic025872b
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         Ag2Cu2O3
_chemical_formula_sum            'Ag2 Cu2 O3'
_chemical_formula_weight         390.84
_chemical_name_systematic
;
  Silver(I) copper(II) oxide
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_audit_creation_method           FULLPROF
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8862(2)
_cell_length_b                   5.8862(2)
_cell_length_c                   10.6892(4)
_cell_measurement_temperature    298
_cell_volume                     370.35(2)
_computing_structure_refinement  FULLPROF-99
_computing_structure_solution    FULLPROF-99
_diffrn_ambient_temperature      298
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.01
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_cod_data_source_file            ic025872b.cif
_cod_data_source_block           Ag2Cu2O3
_cod_original_cell_volume        370.35
_cod_original_sg_symbol_Hall     -I_4bd_2
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        Ag2Cu2O3
_cod_database_code               4319054
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y, z'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'-y+1/4, -x+1/4, -z-1/4'
'-y+1/4, x-1/4, z+1/4'
'-y-1/4, -x+1/4, z-1/4'
'-y-1/4, x-1/4, -z+1/4'
'y+1/4, -x+1/4, z-1/4'
'y+1/4, x-1/4, -z+1/4'
'y-1/4, -x+1/4, -z-1/4'
'y-1/4, x-1/4, z+1/4'
'x, -y, -z'
'x, y, z'
'x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'-y-1/4, -x-1/4, -z+1/4'
'-y-1/4, x+1/4, z-1/4'
'-y+1/4, -x-1/4, z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'y-1/4, -x-1/4, z+1/4'
'y-1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'y+1/4, x+1/4, z-1/4'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'x, -y+1/2, z'
'x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Ag Ag 0.0000 0.0000 0.0000 Uani 1 8
Cu Cu 0.0000 0.0000 0.5000 Uani 1 8
O1 O 0.0000 0.2500 1.366(3) Uani 1 8
O2 O 0.0000 0.2500 0.3750 Uani 1 4
loop_
_atom_site_aniso_label
_atom_site_aniso_beta_11
_atom_site_aniso_beta_22
_atom_site_aniso_beta_33
_atom_site_aniso_beta_12
_atom_site_aniso_beta_13
_atom_site_aniso_beta_23
Ag 0.007(1) 0.019(1) 0.0023(2) 0.0 0.0 -0.0006(7)
Cu 0.0069(7) 0.0056(7) 0.0012(1) 0.0 0.0 0.0006(5)
O1 0.007(1) 0.013(1) 0.0009(3) 0.0 0.0 0.0
O2 0.007(1) 0.007(1) 0.0018(5) 0.0 0.0 0.0
