The crystal structure described by Ca3CuN3 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. Cu(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 Cu(1) atom to form a mixture of distorted corner and edge-sharing NCa5Cu octahedra. The corner-sharing octahedral tilt angles range from 10-52°. is represented by the CIF file [CIF]
data_Ca3CuN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.189
_cell_length_b   7.185
_cell_length_c   5.023
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.978
_symmetry_Int_Tables_number   1
_cell_volume   224.761
_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  0.927  0.643  0.250  1.0
  Ca  Ca1  1  0.715  0.073  0.250  1.0
  Ca  Ca2  1  0.357  0.284  0.250  1.0
  Ca  Ca3  1  0.073  0.357  0.750  1.0
  Ca  Ca4  1  0.285  0.927  0.750  1.0
  Ca  Ca5  1  0.643  0.716  0.750  1.0
  Cu  Cu6  1  0.666  0.333  0.750  1.0
  Cu  Cu7  1  0.334  0.667  0.250  1.0
  N  N8  1  0.914  0.609  0.750  1.0
  N  N9  1  0.696  0.087  0.750  1.0
  N  N10  1  0.391  0.304  0.750  1.0
  N  N11  1  0.086  0.391  0.250  1.0
  N  N12  1  0.304  0.913  0.250  1.0
  N  N13  1  0.609  0.696  0.250  1.0
[/CIF]
.
The crystal structure described by Ca3CuN3 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. Cu(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 Cu(1) atom to form a mixture of distorted corner and edge-sharing NCa5Cu octahedra. The corner-sharing octahedral tilt angles range from 10-52°. is represented by the CIF file [CIF]
data_Ca3CuN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.189
_cell_length_b   7.185
_cell_length_c   5.023
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.978
_symmetry_Int_Tables_number   1
_cell_volume   224.761
_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  0.927  0.643  0.250  1.0
  Ca  Ca1  1  0.715  0.073  0.250  1.0
  Ca  Ca2  1  0.357  0.284  0.250  1.0
  Ca  Ca3  1  0.073  0.357  0.750  1.0
  Ca  Ca4  1  0.285  0.927  0.750  1.0
  Ca  Ca5  1  0.643  0.716  0.750  1.0
  Cu  Cu6  1  0.666  0.333  0.750  1.0
  Cu  Cu7  1  0.334  0.667  0.250  1.0
  N  N8  1  0.914  0.609  0.750  1.0
  N  N9  1  0.696  0.087  0.750  1.0
  N  N10  1  0.391  0.304  0.750  1.0
  N  N11  1  0.086  0.391  0.250  1.0
  N  N12  1  0.304  0.913  0.250  1.0
  N  N13  1  0.609  0.696  0.250  1.0
[/CIF]
.