The material described by Ca3NiN3 crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded to five equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. Ni(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded to five equivalent Ca(1) and one Ni(1) atom to form a mixture of distorted corner and edge-sharing NCa5Ni octahedra. The corner-sharing octahedral tilt angles range from 11-51°. is represented by the CIF file [CIF]
data_Ca3NiN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.140
_cell_length_b   7.140
_cell_length_c   5.009
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   221.149
_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  0.918  0.639  0.250  1.0
  Ca  Ca1  1  0.721  0.082  0.250  1.0
  Ca  Ca2  1  0.361  0.279  0.250  1.0
  Ca  Ca3  1  0.082  0.361  0.750  1.0
  Ca  Ca4  1  0.279  0.918  0.750  1.0
  Ca  Ca5  1  0.639  0.721  0.750  1.0
  Ni  Ni6  1  0.667  0.333  0.750  1.0
  Ni  Ni7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.902  0.600  0.750  1.0
  N  N9  1  0.698  0.098  0.750  1.0
  N  N10  1  0.400  0.302  0.750  1.0
  N  N11  1  0.098  0.400  0.250  1.0
  N  N12  1  0.302  0.902  0.250  1.0
  N  N13  1  0.600  0.698  0.250  1.0
[/CIF]
.
The material described by Ca3NiN3 crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded to five equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. Ni(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded to five equivalent Ca(1) and one Ni(1) atom to form a mixture of distorted corner and edge-sharing NCa5Ni octahedra. The corner-sharing octahedral tilt angles range from 11-51°. is represented by the CIF file [CIF]
data_Ca3NiN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.140
_cell_length_b   7.140
_cell_length_c   5.009
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   221.149
_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  0.918  0.639  0.250  1.0
  Ca  Ca1  1  0.721  0.082  0.250  1.0
  Ca  Ca2  1  0.361  0.279  0.250  1.0
  Ca  Ca3  1  0.082  0.361  0.750  1.0
  Ca  Ca4  1  0.279  0.918  0.750  1.0
  Ca  Ca5  1  0.639  0.721  0.750  1.0
  Ni  Ni6  1  0.667  0.333  0.750  1.0
  Ni  Ni7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.902  0.600  0.750  1.0
  N  N9  1  0.698  0.098  0.750  1.0
  N  N10  1  0.400  0.302  0.750  1.0
  N  N11  1  0.098  0.400  0.250  1.0
  N  N12  1  0.302  0.902  0.250  1.0
  N  N13  1  0.600  0.698  0.250  1.0
[/CIF]
.