The material structure described by Ca2CuN2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. In the second Ca site, Ca(2) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. Cu(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Cu(1) atom to form NCa5Cu octahedra that share corners with two equivalent N(2)Ca4Cu2 octahedra, corners with two equivalent N(1)Ca5Cu octahedra, edges with three equivalent N(1)Ca5Cu octahedra, and edges with five equivalent N(2)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-27°. In the second N site, N(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Cu(1) atoms to form distorted NCa4Cu2 octahedra that share corners with two equivalent N(2)Ca4Cu2 octahedra, corners with two equivalent N(1)Ca5Cu octahedra, edges with two equivalent N(2)Ca4Cu2 octahedra, and edges with five equivalent N(1)Ca5Cu octahedra. The corner-sharing octahedral tilt angles range from 2-27°. is represented by the CIF card [CIF]
data_Ca2CuN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.971
_cell_length_b   5.971
_cell_length_c   6.846
_cell_angle_alpha   62.291
_cell_angle_beta   62.291
_cell_angle_gamma   49.273
_symmetry_Int_Tables_number   1
_cell_volume   158.951
_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  0.324  0.324  0.581  1.0
  Ca  Ca1  1  0.676  0.676  0.419  1.0
  Ca  Ca2  1  0.960  0.960  0.762  1.0
  Ca  Ca3  1  0.040  0.040  0.238  1.0
  Cu  Cu4  1  0.636  0.636  0.884  1.0
  Cu  Cu5  1  0.364  0.364  0.116  1.0
  N  N6  1  0.817  0.817  0.599  1.0
  N  N7  1  0.183  0.183  0.401  1.0
  N  N8  1  0.524  0.524  0.202  1.0
  N  N9  1  0.476  0.476  0.798  1.0
[/CIF]
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The material structure described by Ca2CuN2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. In the second Ca site, Ca(2) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. Cu(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Cu(1) atom to form NCa5Cu octahedra that share corners with two equivalent N(2)Ca4Cu2 octahedra, corners with two equivalent N(1)Ca5Cu octahedra, edges with three equivalent N(1)Ca5Cu octahedra, and edges with five equivalent N(2)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-27°. In the second N site, N(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Cu(1) atoms to form distorted NCa4Cu2 octahedra that share corners with two equivalent N(2)Ca4Cu2 octahedra, corners with two equivalent N(1)Ca5Cu octahedra, edges with two equivalent N(2)Ca4Cu2 octahedra, and edges with five equivalent N(1)Ca5Cu octahedra. The corner-sharing octahedral tilt angles range from 2-27°. is represented by the CIF card [CIF]
data_Ca2CuN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.971
_cell_length_b   5.971
_cell_length_c   6.846
_cell_angle_alpha   62.291
_cell_angle_beta   62.291
_cell_angle_gamma   49.273
_symmetry_Int_Tables_number   1
_cell_volume   158.951
_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  0.324  0.324  0.581  1.0
  Ca  Ca1  1  0.676  0.676  0.419  1.0
  Ca  Ca2  1  0.960  0.960  0.762  1.0
  Ca  Ca3  1  0.040  0.040  0.238  1.0
  Cu  Cu4  1  0.636  0.636  0.884  1.0
  Cu  Cu5  1  0.364  0.364  0.116  1.0
  N  N6  1  0.817  0.817  0.599  1.0
  N  N7  1  0.183  0.183  0.401  1.0
  N  N8  1  0.524  0.524  0.202  1.0
  N  N9  1  0.476  0.476  0.798  1.0
[/CIF]
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