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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/50/1005057.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_1005057
_chemical_name_systematic          'Calcium vanadium nitride (3/1/3)'
_chemical_formula_structural       'Ca3 V N3'
_chemical_formula_sum              'Ca3 N3 V'
_publ_section_title
;
Synthesis and characterization of a new ternary nitride, Ca3 V N3
;
loop_
_publ_author_name
  'Vennos, D A'
  'DiSalvo, F J'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    98
_journal_year                      1992
_journal_page_first                318
_journal_page_last                 322
_cell_length_a                     6.717(2)
_cell_length_b                     5.064(2)
_cell_length_c                     6.720(3)
_cell_angle_alpha                  90
_cell_angle_beta                   78.88(3)
_cell_angle_gamma                  90
_cell_volume                       224.3
_cell_formula_units_Z              2
_exptl_crystal_density_meas        3.15
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  V3+    3.000
  Ca2+   2.000
  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
  V1    V3+    2 e 0.8028(2) 0.25 0.3028(2) 1.  0 d
  Ca1   Ca2+   2 e 0.3915(2) 0.25 0.8915(2) 1.  0 d
  Ca2   Ca2+   2 e 0.9021(2) 0.25 0.8297(2) 1.  0 d
  Ca3   Ca2+   2 e 0.3298(2) 0.25 0.4022(2) 1.  0 d
  N1    N3-    2 e 0.6268(9) 0.25 0.1271(9) 1.  0 d
  N2    N3-    2 e 0.318(1) 0.75 0.4315(9) 1.  0 d
  N3    N3-    2 e 0.9317(10) 0.75 0.8159(9) 1.  0 d
_refine_ls_R_factor_all            0.032
_cod_database_code 1005057
_journal_paper_doi 10.1016/S0022-4596(05)80240-3