data_2200084
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  i6
_journal_page_last  i7
_publ_section_title
;
Calcium nitride (Ca~2~N), a redetermination
;
loop_
_publ_author_name
  'Baker, Charles F.'
  'Barker, Marten G.'
  'Blake, Alexander J.'
_chemical_formula_moiety  'Ca2 N'
_chemical_formula_sum  'Ca2 N'
_chemical_formula_weight  94.17
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'R -3 m'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'x-y, -y, -z'
  '-x, -x+y, -z'
  'y, x, -z'
  'x+2/3, y+1/3, z+1/3'
  '-y+2/3, x-y+1/3, z+1/3'
  '-x+y+2/3, -x+1/3, z+1/3'
  'x-y+2/3, -y+1/3, -z+1/3'
  '-x+2/3, -x+y+1/3, -z+1/3'
  'y+2/3, x+1/3, -z+1/3'
  'x+1/3, y+2/3, z+2/3'
  '-y+1/3, x-y+2/3, z+2/3'
  '-x+y+1/3, -x+2/3, z+2/3'
  'x-y+1/3, -y+2/3, -z+2/3'
  '-x+1/3, -x+y+2/3, -z+2/3'
  'y+1/3, x+2/3, -z+2/3'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-x+y, y, z'
  'x, x-y, z'
  '-y, -x, z'
  '-x+2/3, -y+1/3, -z+1/3'
  'y+2/3, -x+y+1/3, -z+1/3'
  'x-y+2/3, x+1/3, -z+1/3'
  '-x+y+2/3, y+1/3, z+1/3'
  'x+2/3, x-y+1/3, z+1/3'
  '-y+2/3, -x+1/3, z+1/3'
  '-x+1/3, -y+2/3, -z+2/3'
  'y+1/3, -x+y+2/3, -z+2/3'
  'x-y+1/3, x+2/3, -z+2/3'
  '-x+y+1/3, y+2/3, z+2/3'
  'x+1/3, x-y+2/3, z+2/3'
  '-y+1/3, -x+2/3, z+2/3'
_cell_length_a  3.6271(3)
_cell_length_b  3.6271(3)
_cell_length_c  18.972(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  216.15(3)
_cell_formula_units_Z  3
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  2.170
_diffrn_ambient_temperature  298(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Ca 1.0000 1.0000  .26631(3)  .0136(2) Uani d S 1 . . Ca
  N  .6667  .3333  .3333  .0134(6) Uani d S 1 . . N
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Ca  .0125(3)  .0125(3)  .0157(3)  .00624(13)  .000  .000
  N  .0114(8)  .0114(8)  .0175(13)  .0057(4)  .000  .000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ca N . 2.4500(3) Yes
  Ca Ca 31_775 3.2944(8) Yes
  Ca Ca 1_545 3.6271(3) Yes
  Ca Ca 25_665 4.3221(6) Yes