#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001745.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
_chemical_name_systematic          'Sodium triniobate'
_chemical_formula_structural       'Na (Nb3 O8)'
_chemical_formula_sum              'Na Nb3 O8'
_publ_section_title
;
The sodium niobate Na Nb3 O8: A novel lamellar oxide synthesized by
soft chemistry
;
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2c 2a'
_symmetry_space_group_name_H-M   'P m n m :2'
_[local]_cod_cif_authors_sg_H-M  'P m n m Z'
loop_
_publ_author_name
  'Nedjar, R'
  'Borel, M M'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    71
_journal_year                      1987
_journal_page_first                182
_journal_page_last                 188
_cell_length_a                     8.771(14)
_cell_length_b                     10.16(2)
_cell_length_c                     3.784(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       337.2
_cell_formula_units_Z              2
_exptl_crystal_density_meas        4.17
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  Nb5+   5.000
  Na1+   1.000
  O2-   -2.000
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
_refine_ls_R_factor_all            0.07