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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1005011.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
_chemical_name_systematic          'Lithium molybdenum(V) dinitride'
_chemical_formula_structural       '(Li Mo) N2'
_chemical_formula_sum              'Li Mo N2'
_publ_section_title
;
LiMoN~2~: the first metallic layered nitride
;
loop_
_publ_author_name
  'Elder, S H'
  'Doerrer, L H'
  'DiSalvo, F J'
  'Parise, J B'
  'Guyomard, D'
  'Tarascon, J M'
_journal_name_full                 'Chemistry of Materials (1,1989-'
_journal_coden_ASTM                CMATEX
_journal_volume                    4
_journal_year                      1992
_journal_page_first                928
_journal_page_last                 937
_journal_issue                     4
_cell_length_a                     2.8674(2)
_cell_length_b                     2.8674(2)
_cell_length_c                     15.801(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       112.5
_cell_formula_units_Z              3
_symmetry_space_group_name_H-M     'R 3 H'
_symmetry_Int_Tables_number        146
_symmetry_cell_setting             trigonal
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_type_symbol
_atom_type_oxidation_number
  Mo5+   5.000
  Li1+   1.000
  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
  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
_refine_ls_R_factor_all            0.057