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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005051.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_1005051
loop_
_publ_author_name
'Niewa, R'
'DiSalvo, F J'
_publ_section_title
;
Breaking up chains: the nitridocuprates(I) Ba (Cu N), Ba16 ((Cu
N)8)(Cu2 N3) (Cu3 N4) and Ca4 Ba (Cu N2)2
;
_journal_coden_ASTM              JALCEU
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              153
_journal_page_last               160
_journal_paper_doi               10.1016/S0925-8388(98)00657-4
_journal_volume                  279
_journal_year                    1998
_chemical_formula_structural     'Ba16 (Cu N)8 (Cu2 N3) (Cu3 N4)'
_chemical_formula_sum            'Ba16 Cu13 N15'
_chemical_name_systematic        'Barium copper nitride (16/13/15)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.115(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.5611(4)
_cell_length_b                   7.2731(2)
_cell_length_c                   13.5225(5)
_cell_volume                     938.9
_refine_ls_R_factor_all          0.072
_cod_database_code               1005051
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+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+ 4 e 0.0967(2) 0.4785(3) 0.2138(3) 1. 0 d
Ba2 Ba2+ 4 e 0.2490(2) 0.0214(2) 0.1684(1) 1. 0 d
Ba3 Ba2+ 4 e 0.4107(2) 0.3124(2) 0.4122(1) 1. 0 d
Ba4 Ba2+ 4 e 0.7677(2) 0.3380(3) 0.0447(1) 1. 0 d
N1 N3- 4 e 0.029(6) 0.218(9) 0.079(5) 0.50(2) 0 d
N2 N3- 4 e 0.152(3) 0.141(4) 0.335(2) 1. 0 d
N3 N3- 4 e 0.332(3) 0.648(4) 0.144(2) 1. 0 d
N4 N3- 4 e 0.497(3) 0.186(3) 0.101(2) 1. 0 d
Cu1 Cu1+ 4 e 0.4218(4) 0.4167(4) 0.1284(3) 1. 0 d
Cu2 Cu1+ 4 e 0.5849(3) 0.1686(4) 0.2285(2) 1. 0 d
Cu3 Cu1+ 4 e 0.0770(8) 0.324(2) 0.4265(6) 0.50(2) 0 d
Cu4 Cu1+ 4 e 0.0869(8) 0.1972(1) 0.4570(6) 0.50(2) 0 d
Cu5 Cu1+ 2 a 0. 0. 0. 0.50(2) 0 d
N5 N3- 2 a 0. 0. 0. 0.50(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
N3- -3.000
Cu1+ 1.000
