The material structure described by CaCuN crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(1) and three equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. In the second Ca site, Ca(2) is bonded in a distorted T-shaped geometry to one N(2) and two equivalent N(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one N(1) and one N(2) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), one Cu(1), and two equivalent Cu(2) atoms to form NCa3Cu3 octahedra that share corners with two equivalent N(1)Ca3Cu3 octahedra, corners with four equivalent N(2)Ca4Cu trigonal bipyramids,  an edgeedge with one N(1)Ca3Cu3 octahedra, and  an edgeedge with one N(2)Ca4Cu trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. In the second N site, N(2) is bonded to one Ca(2), three equivalent Ca(1), and one Cu(1) atom to form NCa4Cu trigonal bipyramids that share corners with four equivalent N(1)Ca3Cu3 octahedra, corners with two equivalent N(2)Ca4Cu trigonal bipyramids,  an edgeedge with one N(1)Ca3Cu3 octahedra, and edges with two equivalent N(2)Ca4Cu trigonal bipyramids. The corner-sharing octahedral tilt angles range from 4-56°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCuN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.910
_cell_length_b   3.837
_cell_length_c   6.755
_cell_angle_alpha   90.000
_cell_angle_beta   110.052
_cell_angle_gamma   77.565
_symmetry_Int_Tables_number   1
_cell_volume   211.165
_cell_formula_units_Z   4
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  0.514  0.743  0.813  1.0
  Ca  Ca1  1  0.486  0.257  0.187  1.0
  Ca  Ca2  1  0.107  0.446  0.837  1.0
  Ca  Ca3  1  0.893  0.554  0.163  1.0
  Cu  Cu4  1  0.729  0.636  0.489  1.0
  Cu  Cu5  1  0.271  0.364  0.511  1.0
  Cu  Cu6  1  0.188  0.906  0.225  1.0
  Cu  Cu7  1  0.812  0.094  0.775  1.0
  N  N8  1  0.805  0.597  0.787  1.0
  N  N9  1  0.195  0.403  0.213  1.0
  N  N10  1  0.359  0.321  0.801  1.0
  N  N11  1  0.641  0.679  0.199  1.0
[/CIF]
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The material structure described by CaCuN crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(1) and three equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. In the second Ca site, Ca(2) is bonded in a distorted T-shaped geometry to one N(2) and two equivalent N(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one N(1) and one N(2) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), one Cu(1), and two equivalent Cu(2) atoms to form NCa3Cu3 octahedra that share corners with two equivalent N(1)Ca3Cu3 octahedra, corners with four equivalent N(2)Ca4Cu trigonal bipyramids,  an edgeedge with one N(1)Ca3Cu3 octahedra, and  an edgeedge with one N(2)Ca4Cu trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. In the second N site, N(2) is bonded to one Ca(2), three equivalent Ca(1), and one Cu(1) atom to form NCa4Cu trigonal bipyramids that share corners with four equivalent N(1)Ca3Cu3 octahedra, corners with two equivalent N(2)Ca4Cu trigonal bipyramids,  an edgeedge with one N(1)Ca3Cu3 octahedra, and edges with two equivalent N(2)Ca4Cu trigonal bipyramids. The corner-sharing octahedral tilt angles range from 4-56°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCuN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.910
_cell_length_b   3.837
_cell_length_c   6.755
_cell_angle_alpha   90.000
_cell_angle_beta   110.052
_cell_angle_gamma   77.565
_symmetry_Int_Tables_number   1
_cell_volume   211.165
_cell_formula_units_Z   4
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  0.514  0.743  0.813  1.0
  Ca  Ca1  1  0.486  0.257  0.187  1.0
  Ca  Ca2  1  0.107  0.446  0.837  1.0
  Ca  Ca3  1  0.893  0.554  0.163  1.0
  Cu  Cu4  1  0.729  0.636  0.489  1.0
  Cu  Cu5  1  0.271  0.364  0.511  1.0
  Cu  Cu6  1  0.188  0.906  0.225  1.0
  Cu  Cu7  1  0.812  0.094  0.775  1.0
  N  N8  1  0.805  0.597  0.787  1.0
  N  N9  1  0.195  0.403  0.213  1.0
  N  N10  1  0.359  0.321  0.801  1.0
  N  N11  1  0.641  0.679  0.199  1.0
[/CIF]
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