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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/50/1005011.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_1005011
loop_
_publ_author_name
'Elder, S H'
'Doerrer, L H'
'DiSalvo, F J'
'Parise, J B'
'Guyomard, D'
'Tarascon, J M'
_publ_section_title
;
LiMoN~2~: the first metallic layered nitride
;
_journal_coden_ASTM              CMATEX
_journal_issue                   4
_journal_name_full               'Chemistry of Materials (1,1989-'
_journal_page_first              928
_journal_page_last               937
_journal_paper_doi               10.1021/cm00022a033
_journal_volume                  4
_journal_year                    1992
_chemical_formula_structural     '(Li Mo) N2'
_chemical_formula_sum            'Li Mo N2'
_chemical_name_systematic        'Lithium molybdenum(V) dinitride'
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   2.8674(2)
_cell_length_b                   2.8674(2)
_cell_length_c                   15.801(2)
_cell_volume                     112.5
_refine_ls_R_factor_all          0.057
_cod_original_sg_symbol_H-M      'R 3 H'
_cod_database_code               1005011
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+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
Mo1 Mo5+ 3 a 0. 0. 0. 0.850(5) 0 d
Li1 Li1+ 3 a 0. 0. 0. 0.150(5) 0 d
Mo2 Mo5+ 3 a 0. 0. 0.8290(18) 0.150(5) 0 d
Li2 Li1+ 3 a 0. 0. 0.8290(18) 0.850(5) 0 d
N1 N3- 3 a 0. 0. 0.2520(4) 1. 0 d
N2 N3- 3 a 0. 0. 0.4141(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
Li1+ 1.000
N3- -3.000