The material structure described by Ba3CN3 crystallizes in the hexagonal P6_3/m space group. Ba(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing BaN4 trigonal pyramids. C(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded to four equivalent Ba(1) and one C(1) atom to form a mixture of distorted corner and edge-sharing NBa4C trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba3CN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.880
_cell_length_b   8.880
_cell_length_c   4.843
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   330.730
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.957  0.640  0.250  1.0
  Ba  Ba1  1  0.682  0.043  0.250  1.0
  Ba  Ba2  1  0.360  0.318  0.250  1.0
  Ba  Ba3  1  0.043  0.360  0.750  1.0
  Ba  Ba4  1  0.318  0.957  0.750  1.0
  Ba  Ba5  1  0.640  0.682  0.750  1.0
  C  C6  1  0.667  0.333  0.750  1.0
  C  C7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.819  0.496  0.750  1.0
  N  N9  1  0.677  0.181  0.750  1.0
  N  N10  1  0.504  0.323  0.750  1.0
  N  N11  1  0.181  0.504  0.250  1.0
  N  N12  1  0.323  0.819  0.250  1.0
  N  N13  1  0.496  0.677  0.250  1.0
[/CIF]
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The material structure described by Ba3CN3 crystallizes in the hexagonal P6_3/m space group. Ba(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing BaN4 trigonal pyramids. C(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded to four equivalent Ba(1) and one C(1) atom to form a mixture of distorted corner and edge-sharing NBa4C trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba3CN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.880
_cell_length_b   8.880
_cell_length_c   4.843
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   330.730
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.957  0.640  0.250  1.0
  Ba  Ba1  1  0.682  0.043  0.250  1.0
  Ba  Ba2  1  0.360  0.318  0.250  1.0
  Ba  Ba3  1  0.043  0.360  0.750  1.0
  Ba  Ba4  1  0.318  0.957  0.750  1.0
  Ba  Ba5  1  0.640  0.682  0.750  1.0
  C  C6  1  0.667  0.333  0.750  1.0
  C  C7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.819  0.496  0.750  1.0
  N  N9  1  0.677  0.181  0.750  1.0
  N  N10  1  0.504  0.323  0.750  1.0
  N  N11  1  0.181  0.504  0.250  1.0
  N  N12  1  0.323  0.819  0.250  1.0
  N  N13  1  0.496  0.677  0.250  1.0
[/CIF]
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