#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (Thu 18 de Feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001745.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_1001745
loop_
_publ_author_name
'Nedjar, R'
'Borel, M M'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
The sodium niobate Na Nb3 O8: A novel lamellar oxide synthesized by
soft chemistry
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              182
_journal_page_last               188
_journal_paper_doi               10.1016/0022-4596(87)90157-5
_journal_volume                  71
_journal_year                    1987
_chemical_formula_structural     'Na (Nb3 O8)'
_chemical_formula_sum            'Na Nb3 O8'
_chemical_name_systematic        'Sodium triniobate'
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2a'
_symmetry_space_group_name_H-M   'P m n m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.771(14)
_cell_length_b                   10.16(2)
_cell_length_c                   3.784(3)
_cell_volume                     337.2
_exptl_crystal_density_meas      4.17
_refine_ls_R_factor_all          0.07
_cod_original_sg_symbol_H-M      'P m n m Z'
_cod_database_code               1001745
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
x,y,1/2-z
1/2-x,y,1/2-z
-x,-y,-z
1/2+x,-y,-z
-x,-y,1/2+z
1/2+x,-y,1/2+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
Nb1 Nb5+ 4 e 0.94 0.76 0.25 1. 0 d
Nb2 Nb5+ 2 a 0.25 0.48 0.25 1. 0 d
Na1 Na1+ 2 b 0.25 0.92 0.75 1. 0 d
O1 O2- 4 e 0.44 0.28 0.25 1. 0 d
O2 O2- 4 e 0.03 0.9 0.25 1. 0 d
O3 O2- 4 e 0.09 0.58 0.25 1. 0 d
O4 O2- 2 b 0.25 0.41 0.75 1. 0 d
O5 O2- 2 b 0.25 0.14 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Na1+ 1.000
O2- -2.000
