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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/50/1005020.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_1005020
_chemical_name_systematic          'Barium dinitridozincate'
_chemical_formula_structural       'Ba2 (Zn N2)'
_chemical_formula_sum              'Ba2 N2 Zn'
_publ_section_title
;
Synthesis and crystal structure of Sr2 Zn N2 and Ba2 Zn N2
;
loop_
_publ_author_name
  'Yamane, H'
  'DiSalvo, F J'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    119
_journal_year                      1995
_journal_page_first                375
_journal_page_last                 379
_cell_length_a                     4.152(1)
_cell_length_b                     4.152(1)
_cell_length_c                     13.055(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       225.1
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I 4/m m m'
_symmetry_Int_Tables_number        139
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  '-y,x,z'
  'y,-x,z'
  'y,x,z'
  '-y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,-z'
  '-x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,-z'
  'y,x,-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,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2+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,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2-y,1/2-x,1/2-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Zn2+   2.000
  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
  Ba1   Ba2+   4 e 0. 0. 0.3443(1) 1.  0 d
  Zn1   Zn2+   2 a 0. 0. 0. 1.  0 d
  N1    N3-    4 e 0. 0. 0.1411(11) 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
  Ba1   0.012(1) 0. 0. 0.012(1) 0. 0.005(1)
  Zn1   0.012(2) 0. 0. 0.012(1) 0. 0.003(2)
  N1    0.016(5) 0. 0. 0.016(5) 0. 0.017(10)
_refine_ls_R_factor_all            0.039
_cod_database_code 1005020
_journal_paper_doi 10.1016/0022-4596(95)80055-T