#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006085.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_1006085
loop_
_publ_author_name
'Garcia-Munoz, J L'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Structural characterization of R2 Cu2 O5 (R=Yb,Tm,Er,Y and Ho) oxides
by neutron diffraction
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              324
_journal_page_last               331
_journal_paper_doi               10.1006/jssc.1995.1141
_journal_volume                  115
_journal_year                    1995
_chemical_formula_structural     'Er2 Cu2 O5'
_chemical_formula_sum            'Cu2 Er2 O5'
_chemical_name_systematic        'Dierbium dicopper oxide'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7839(2)
_cell_length_b                   3.4745(1)
_cell_length_c                   12.4434(3)
_cell_volume                     466.2
_refine_ls_R_factor_all          0.067
_cod_database_code               1006085
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+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
Er1 Er3+ 4 a 0.207(1) 0.226(2) 0. 1. 0 d
Er2 Er3+ 4 a 0.0414(9) 0.222(1) 0.3300(4) 1. 0 d
Cu1 Cu2+ 4 a 0.9911(8) 0.653(2) 0.112(1) 1. 0 d
Cu2 Cu2+ 4 a 0.2593(7) 0.669(2) 0.215(1) 1. 0 d
O1 O2- 4 a 0.176(1) 0.727(3) 0.357(1) 1. 0 d
O2 O2- 4 a 0.322(1) 0.713(3) 0.059(1) 1. 0 d
O3 O2- 4 a 0.124(2) 0.319(2) 0.167(2) 1. 0 d
O4 O2- 4 a 0.427(1) 0.773(2) 0.259(1) 1. 0 d
O5 O2- 4 a 0.424(2) 0.227(3) 0.476(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Er3+ 3.000
Cu2+ 2.000
O2- -2.000
