The crystal structure described by CaCrN2 crystallizes in the tetragonal P4/nmm space group. Ca(1) is bonded to five equivalent N(2) atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. Cr(1) is bonded in a 5-coordinate geometry to one N(2) and four equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Cr(1) atoms to form distorted NCr4 trigonal pyramids that share corners with four equivalent N(2)Ca5Cr octahedra, corners with four equivalent N(1)Cr4 trigonal pyramids, and edges with four equivalent N(1)Cr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 70°. In the second N site, N(2) is bonded to five equivalent Ca(1) and one Cr(1) atom to form NCa5Cr octahedra that share corners with four equivalent N(2)Ca5Cr octahedra, corners with four equivalent N(1)Cr4 trigonal pyramids, and edges with eight equivalent N(2)Ca5Cr octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_CaCrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.693
_cell_length_b   3.693
_cell_length_c   7.350
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   100.229
_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  0.750  0.750  0.159  1.0
  Ca  Ca1  1  0.250  0.250  0.841  1.0
  Cr  Cr2  1  0.750  0.750  0.593  1.0
  Cr  Cr3  1  0.250  0.250  0.407  1.0
  N  N4  1  0.750  0.250  0.500  1.0
  N  N5  1  0.250  0.750  0.500  1.0
  N  N6  1  0.750  0.750  0.835  1.0
  N  N7  1  0.250  0.250  0.165  1.0
[/CIF]
.
The crystal structure described by CaCrN2 crystallizes in the tetragonal P4/nmm space group. Ca(1) is bonded to five equivalent N(2) atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. Cr(1) is bonded in a 5-coordinate geometry to one N(2) and four equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Cr(1) atoms to form distorted NCr4 trigonal pyramids that share corners with four equivalent N(2)Ca5Cr octahedra, corners with four equivalent N(1)Cr4 trigonal pyramids, and edges with four equivalent N(1)Cr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 70°. In the second N site, N(2) is bonded to five equivalent Ca(1) and one Cr(1) atom to form NCa5Cr octahedra that share corners with four equivalent N(2)Ca5Cr octahedra, corners with four equivalent N(1)Cr4 trigonal pyramids, and edges with eight equivalent N(2)Ca5Cr octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_CaCrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.693
_cell_length_b   3.693
_cell_length_c   7.350
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   100.229
_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  0.750  0.750  0.159  1.0
  Ca  Ca1  1  0.250  0.250  0.841  1.0
  Cr  Cr2  1  0.750  0.750  0.593  1.0
  Cr  Cr3  1  0.250  0.250  0.407  1.0
  N  N4  1  0.750  0.250  0.500  1.0
  N  N5  1  0.250  0.750  0.500  1.0
  N  N6  1  0.750  0.750  0.835  1.0
  N  N7  1  0.250  0.250  0.165  1.0
[/CIF]
.