The material structure described by Ca3TiN3 crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded in a 4-coordinate geometry to five equivalent N(1) atoms. Ti(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to five equivalent Ca(1) and one Ti(1) atom. is represented by the CIF file [CIF]
data_Ca3TiN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.514
_cell_length_b   7.514
_cell_length_c   4.979
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   243.444
_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
  Ca  Ca0  1  0.909  0.652  0.250  1.0
  Ca  Ca1  1  0.743  0.091  0.250  1.0
  Ca  Ca2  1  0.348  0.257  0.250  1.0
  Ca  Ca3  1  0.091  0.348  0.750  1.0
  Ca  Ca4  1  0.257  0.909  0.750  1.0
  Ca  Ca5  1  0.652  0.743  0.750  1.0
  Ti  Ti6  1  0.667  0.333  0.750  1.0
  Ti  Ti7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.885  0.611  0.750  1.0
  N  N9  1  0.726  0.115  0.750  1.0
  N  N10  1  0.389  0.274  0.750  1.0
  N  N11  1  0.115  0.389  0.250  1.0
  N  N12  1  0.274  0.885  0.250  1.0
  N  N13  1  0.611  0.726  0.250  1.0
[/CIF]
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The material structure described by Ca3TiN3 crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded in a 4-coordinate geometry to five equivalent N(1) atoms. Ti(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to five equivalent Ca(1) and one Ti(1) atom. is represented by the CIF file [CIF]
data_Ca3TiN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.514
_cell_length_b   7.514
_cell_length_c   4.979
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   243.444
_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
  Ca  Ca0  1  0.909  0.652  0.250  1.0
  Ca  Ca1  1  0.743  0.091  0.250  1.0
  Ca  Ca2  1  0.348  0.257  0.250  1.0
  Ca  Ca3  1  0.091  0.348  0.750  1.0
  Ca  Ca4  1  0.257  0.909  0.750  1.0
  Ca  Ca5  1  0.652  0.743  0.750  1.0
  Ti  Ti6  1  0.667  0.333  0.750  1.0
  Ti  Ti7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.885  0.611  0.750  1.0
  N  N9  1  0.726  0.115  0.750  1.0
  N  N10  1  0.389  0.274  0.750  1.0
  N  N11  1  0.115  0.389  0.250  1.0
  N  N12  1  0.274  0.885  0.250  1.0
  N  N13  1  0.611  0.726  0.250  1.0
[/CIF]
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