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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/24/4002465.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_4002465
loop_
_publ_author_name
'Clarke, S.J.'
'Hardstone, K.A.'
'Michie, C.W.'
'Rosseinsky, M.J.'
_publ_section_title
;
 High-temperature synthesis and structures of perovskite and n = 1
 Ruddlesden-Popper tantalum oxynitrides
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              2664
_journal_page_last               2669
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Ba2 N0.97 O3.03 Ta'
_chemical_name_systematic        'Ba2 (Ta (O3.03 N0.97))'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.11508
_cell_length_b                   4.11508
_cell_length_c                   13.3778
_cell_volume                     226.538
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Clarke_CMATEX_2002_672.cif
_cod_data_source_block           Ba2N0.97O3.03Ta1
_cod_original_cell_volume        226.5381
_cod_original_formula_sum        'Ba2 N0.97 O3.03 Ta1'
_cod_database_code               4002465
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
y+1/2,x+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ta1 Ta+5 0 0 0 1 0.0
O1 O-2 0 0.5 0 0.545 0.0
O2 O-2 0 0 0.15092 0.971 0.0
Ba1 Ba+2 0 0 0.35378 1 0.0
N1 N-3 0 0.5 0 0.455 0.0
N2 N-3 0 0 0.15092 0.029 0.0
