#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005035.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_1005035
loop_
_publ_author_name
'Clarke, S J'
'DiSalvo, F J'
_publ_section_title
;
Barium niobium nitride azide: Ba9 (NbN4)2 N (N3)
;
_journal_coden_ASTM              ZKNSFT
_journal_name_full
;
Zeitschrift fuer Kristallographie - New Crystal Structures
;
_journal_page_first              109
_journal_page_last               310
_journal_volume                  212
_journal_year                    1997
_chemical_formula_structural     'Ba9 (Nb N4)2 N (N3)'
_chemical_formula_sum            'Ba9 N12 Nb2'
_chemical_name_systematic
;
Nonabarium tetranitridoniobate nitride azide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.867(7)
_cell_angle_beta                 85.690(12)
_cell_angle_gamma                87.868(13)
_cell_formula_units_Z            2
_cell_length_a                   7.9979(11)
_cell_length_b                   9.6273(12)
_cell_length_c                   12.6441(14)
_cell_volume                     941.3
_refine_ls_R_factor_all          0.045
_cod_database_code               1005035
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
Ba1 Ba2+ 2 i 0.49877(11) 0.31963(10) 0.42215(7) 1. 0 d
Ba2 Ba2+ 2 i 0.47032(12) 0.62082(10) 0.12846(7) 1. 0 d
Ba3 Ba2+ 2 i 0.03505(12) 0.23792(10) 0.38091(7) 1. 0 d
Ba4 Ba2+ 2 i 0.25404(12) 0.01183(10) 0.00081(7) 1. 0 d
Ba5 Ba2+ 2 i 0.17130(12) 0.58103(10) 0.38265(8) 1. 0 d
Ba6 Ba2+ 2 i 0.46039(12) 0.93085(10) 0.27294(7) 1. 0 d
Ba7 Ba2+ 2 i 0.01646(12) 0.07014(10) 0.72210(7) 1. 0 d
Ba8 Ba2+ 2 i 0.00770(12) 0.38349(11) 0.89294(8) 1. 0 d
Ba9 Ba2+ 2 i 0.26964(12) 0.70884(10) 0.83999(7) 1. 0 d
Nb1 Nb5+ 2 i 0.2689(2) 0.29598(15) 0.12013(10) 1. 0 d
Nb2 Nb5+ 2 i 0.2703(2) 0.36480(14) 0.66384(10) 1. 0 d
N1 N3- 2 i 0.1930(16) 0.5478(14) 0.6991(10) 1. 0 d
N2 N3- 2 i 0.2951(16) 0.3632(14) 0.2527(11) 1. 0 d
N3 N3- 2 i 0.0587(17) 0.1914(15) 0.1248(11) 1. 0 d
N4 N3- 2 i 0.2161(14) 0.7989(12) 0.1795(9) 1. 0 d
N5 N3- 2 i 0.1447(16) 0.3267(14) 0.5452(10) 1. 0 d
N6 N3- 2 i 0.2435(15) 0.2046(13) 0.7944(10) 1. 0 d
N7 N3- 2 i 0.4925(16) 0.6326(14) 0.3771(10) 1. 0 d
N8 N3- 2 i 0.2611(15) 0.4675(14) 0.0016(10) 1. 0 d
N9 N3- 2 i 0.4567(18) 0.1682(15) 0.0829(11) 1. 0 d
N10 N3- 2 i 0.2107(18) 0.9435(16) 0.4439(11) 1. 0 d
N11 N5+ 2 i 0.3002(17) 0.9274(15) 0.6286(11) 1. 0 d
N12 N3- 2 i 0.2596(21) 0.9439(18) 0.5324(14) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Nb5+ 5.000
N3- -3.000
N5+ 5.000
