#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/4/11/39/4113929.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_4113929
loop_
_publ_author_name
'Patrick M. Woodward'
'Emmanuelle Suard'
'Pavel Karen'
_publ_section_title
;
 Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell
 Perovskite Series between NdBaFe2O5 and HoBaFe2O5
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8889
_journal_page_last               8899
_journal_paper_doi               10.1021/ja034813+
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'Ba Fe2 Nd O5'
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2a 2a'
_symmetry_space_group_name_H-M   'P 21 m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.00318(13)
_cell_length_b                   3.92013(7)
_cell_length_c                   7.64047(13)
_cell_volume                     239.708(7)
_pd_block_id                     |PHASE_1||
_pd_phase_name                   NdBaFe2O5
_cod_data_source_file            ja0348132Bsi20030304_041321_12.cif
_cod_data_source_block           ND_175K_phase_1
_cod_original_formula_sum        'Nd Ba Fe2 O5'
_cod_database_code               4113929
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
+x+1/2,-y,-z
+x,-y,+z
+x+1/2,+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Nd 0.0127(11) 0.0 0.4955(9) 1.0 Uiso 0.0031(4) 2
Ba 0.0 0.0 0.0008(13) 1.0 Uiso 0.0052(6) 2
Fe1 0.2661(11) 0.5 0.2518(4) 1.0 Uiso 0.00387(28) 2
Fe2 0.7539(12) 0.5 0.2639(4) 1.0 Uiso 0.00387(28) 2
O1 0.2470(12) 0.5 0.0062(9) 1.0 Uiso 0.0069(6) 2
O2a 0.7539(11) 0.0 0.3081(9) 1.0 Uiso 0.0063(12) 2
O2b 0.2592(11) 0.0 0.3031(9) 1.0 Uiso 0.0049(11) 2
O3a 0.0232(12) 0.5 0.2945(7) 1.0 Uiso 0.0086(13) 2
O3b 0.5064(15) 0.5 0.3135(7) 1.0 Uiso 0.0055(11) 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
ND 2.0
BA 2.0
FE 4.0
O 10.0
