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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/1/00/50/1005040.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_1005040
loop_
_publ_author_name
'Clarke, S J'
'DiSalvo, F J'
_publ_section_title
;
Synthesis and structure of the subnitrides Ba2 Ge Ga N and (Bax Sr1-x)3
Ge2 N2 ; x = 0.7
;
_journal_coden_ASTM              JALCEU
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              158
_journal_page_last               162
_journal_paper_doi               10.1016/S0925-8388(97)00095-9
_journal_volume                  259
_journal_year                    1997
_chemical_formula_structural     'Ba2 Ge (Ga N)'
_chemical_formula_sum            'Ba2 Ga Ge N'
_chemical_name_systematic        'Dibarium germanide nitridogallate'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.87(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.249(1)
_cell_length_b                   4.210(1)
_cell_length_c                   9.314(1)
_cell_volume                     269.0
_refine_ls_R_factor_all          0.054
_cod_database_code               1005040
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
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 0.0086(69) 0. -0.0008(6) 0.010(1) 0. 0.0116(9)
Ba2 0.0122(9) 0. 0.0005(6) 0.009(1) 0. 0.0121(9)
Ge1 0.012(1) 0. .000(1) 0.007(1) 0. 0.016(1)
Ga1 0.009(1) 0. -0.001(1) 0.007(1) 0. 0.011(1)
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 e 0.7962(2) 0.25 0.0384(1) 1. 0 d
Ba2 Ba2+ 2 e 0.8108(2) 0.25 0.6173(2) 1. 0 d
Ge1 Ge2- 2 e 0.3403(4) 0.25 0.7034(3) 1. 0 d
Ga1 Ga1+ 2 e 0.4609(4) 0.25 0.2464(3) 1. 0 d
N1 N3- 2 e 0.185(3) 0.25 0.174(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ge2- -2.000
Ga1+ 1.000
N3- -3.000
