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#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/50/1005042.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_1005042
_chemical_name_systematic          'Sodium pentanitridotantalo(IV)ditantalate'
_chemical_formula_structural       'Na (Ta3 N5)'
_chemical_formula_sum              'N5 Na Ta3'
_publ_section_title
;
A new conducting ternary nitride : Nax Ta3 N5 (0<x<1.4)
;
loop_
_publ_author_name
  'Clarke, S J'
  'DiSalvo, F J'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    132
_journal_year                      1997
_journal_page_first                394
_journal_page_last                 398
_cell_length_a                     3.995(1)
_cell_length_b                     10.197(2)
_cell_length_c                     10.331(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       420.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,1/2-z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ta5+   4.667
  Na1+   1.000
  N3-   -3.000
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
  Ta1   Ta5+   4 c 0. 0.2004(3) 0.25 1.  0 d
  Ta2   Ta5+   8 f 0. 0.1384(2) 0.5523(3) 1.  0 d
  Na1   Na1+   4 c 0. 0.501(3) 0.75 1.  0 d
  N1    N3-    4 c 0. 0.754(6) 0.25 1.  0 d
  N2    N3-    8 f 0. 0.043(4) 0.129(3) 1.  0 d
  N3    N3-    8 f 0. 0.344(4) 0.076(4) 1.  0 d
_refine_ls_R_factor_all            0.012
_cod_database_code 1005042