#------------------------------------------------------------------------------
#$Date: 2012-02-28 13:14:52 +0100 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005006.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_1005006
_chemical_name_systematic          'Tritantalum nitride'
_chemical_formula_structural       'Ta3 N5'
_chemical_formula_sum              'N5 Ta3'
_publ_section_title
;
Structure of Ta~3~N~5~ at 16 K by time-of-flight neutron diffraction
;
loop_
_publ_author_name
  'Brese, N E'
  'O'Keefe, M'
  'Rauch, P'
  'DiSalvo, F J'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    47
_journal_year                      1991
_journal_page_first                2291
_journal_page_last                 2294
_cell_length_a                     3.8862(1)
_cell_length_b                     10.2118(2)
_cell_length_c                     10.2624(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       407.3
_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+   5.000
  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. 0.1971(1) 0.25 1.  0 d
  Ta2   Ta5+   8 f 0. 0.13455(7) 0.55906(7) 1.  0 d
  N1    N3-    4 c 0. 0.76322(7) 0.25 1.  0 d
  N2    N3-    8 f 0. 0.04701(6) 0.11949(5) 1.  0 d
  N3    N3-    8 f 0. 0.30862(6) 0.07378(5) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ta1   0.0048(3) 0. 0. 0.0083(3) 0. 0.0037(3)
  Ta2   0.0037(2) 0. 0.01(2) 0.0075(2) 0. 0.0069(3)
  N1    0.0080(3) 0. 0. 0.0086(3) 0. 0.0088(3)
  N2    0.0136(2) 0. -0.0008(2) 0.0081(2) 0. 0.0083(2)
  N3    0.0070(2) 0. 0.0012(2) 0.0083(2) 0. 0.0095(2)
_refine_ls_R_factor_all            0.043
_cod_database_code 1005006