The structure described by Ca5(CuN2)2 crystallizes in the tetragonal P4/ncc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted square co-planar geometry to four equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Cu(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to one Ca(1), four equivalent Ca(2), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing NCa5Cu octahedra. The corner-sharing octahedral tilt angles range from 1-18°. is represented by the CIF card [CIF]
data_Ca5(CuN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.986
_cell_length_b   7.986
_cell_length_c   12.352
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   787.723
_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  0.750  0.750  0.362  1.0
  Ca  Ca1  1  0.750  0.750  0.862  1.0
  Ca  Ca2  1  0.250  0.250  0.638  1.0
  Ca  Ca3  1  0.250  0.250  0.138  1.0
  Ca  Ca4  1  0.133  0.578  0.410  1.0
  Ca  Ca5  1  0.367  0.578  0.910  1.0
  Ca  Ca6  1  0.133  0.922  0.910  1.0
  Ca  Ca7  1  0.367  0.922  0.410  1.0
  Ca  Ca8  1  0.578  0.133  0.910  1.0
  Ca  Ca9  1  0.922  0.133  0.410  1.0
  Ca  Ca10  1  0.578  0.367  0.410  1.0
  Ca  Ca11  1  0.922  0.367  0.910  1.0
  Ca  Ca12  1  0.867  0.422  0.590  1.0
  Ca  Ca13  1  0.633  0.422  0.090  1.0
  Ca  Ca14  1  0.867  0.078  0.090  1.0
  Ca  Ca15  1  0.633  0.078  0.590  1.0
  Ca  Ca16  1  0.422  0.867  0.090  1.0
  Ca  Ca17  1  0.078  0.867  0.590  1.0
  Ca  Ca18  1  0.422  0.633  0.590  1.0
  Ca  Ca19  1  0.078  0.633  0.090  1.0
  Cu  Cu20  1  0.092  0.908  0.250  1.0
  Cu  Cu21  1  0.408  0.908  0.750  1.0
  Cu  Cu22  1  0.092  0.592  0.750  1.0
  Cu  Cu23  1  0.408  0.592  0.250  1.0
  Cu  Cu24  1  0.908  0.092  0.750  1.0
  Cu  Cu25  1  0.592  0.092  0.250  1.0
  Cu  Cu26  1  0.908  0.408  0.250  1.0
  Cu  Cu27  1  0.592  0.408  0.750  1.0
  N  N28  1  0.637  0.052  0.395  1.0
  N  N29  1  0.863  0.052  0.895  1.0
  N  N30  1  0.637  0.448  0.895  1.0
  N  N31  1  0.863  0.448  0.395  1.0
  N  N32  1  0.052  0.637  0.895  1.0
  N  N33  1  0.448  0.637  0.395  1.0
  N  N34  1  0.052  0.863  0.395  1.0
  N  N35  1  0.448  0.863  0.895  1.0
  N  N36  1  0.363  0.948  0.605  1.0
  N  N37  1  0.137  0.948  0.105  1.0
  N  N38  1  0.363  0.552  0.105  1.0
  N  N39  1  0.137  0.552  0.605  1.0
  N  N40  1  0.948  0.363  0.105  1.0
  N  N41  1  0.552  0.363  0.605  1.0
  N  N42  1  0.948  0.137  0.605  1.0
  N  N43  1  0.552  0.137  0.105  1.0
[/CIF]
.
The structure described by Ca5(CuN2)2 crystallizes in the tetragonal P4/ncc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted square co-planar geometry to four equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Cu(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to one Ca(1), four equivalent Ca(2), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing NCa5Cu octahedra. The corner-sharing octahedral tilt angles range from 1-18°. is represented by the CIF card [CIF]
data_Ca5(CuN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.986
_cell_length_b   7.986
_cell_length_c   12.352
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   787.723
_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  0.750  0.750  0.362  1.0
  Ca  Ca1  1  0.750  0.750  0.862  1.0
  Ca  Ca2  1  0.250  0.250  0.638  1.0
  Ca  Ca3  1  0.250  0.250  0.138  1.0
  Ca  Ca4  1  0.133  0.578  0.410  1.0
  Ca  Ca5  1  0.367  0.578  0.910  1.0
  Ca  Ca6  1  0.133  0.922  0.910  1.0
  Ca  Ca7  1  0.367  0.922  0.410  1.0
  Ca  Ca8  1  0.578  0.133  0.910  1.0
  Ca  Ca9  1  0.922  0.133  0.410  1.0
  Ca  Ca10  1  0.578  0.367  0.410  1.0
  Ca  Ca11  1  0.922  0.367  0.910  1.0
  Ca  Ca12  1  0.867  0.422  0.590  1.0
  Ca  Ca13  1  0.633  0.422  0.090  1.0
  Ca  Ca14  1  0.867  0.078  0.090  1.0
  Ca  Ca15  1  0.633  0.078  0.590  1.0
  Ca  Ca16  1  0.422  0.867  0.090  1.0
  Ca  Ca17  1  0.078  0.867  0.590  1.0
  Ca  Ca18  1  0.422  0.633  0.590  1.0
  Ca  Ca19  1  0.078  0.633  0.090  1.0
  Cu  Cu20  1  0.092  0.908  0.250  1.0
  Cu  Cu21  1  0.408  0.908  0.750  1.0
  Cu  Cu22  1  0.092  0.592  0.750  1.0
  Cu  Cu23  1  0.408  0.592  0.250  1.0
  Cu  Cu24  1  0.908  0.092  0.750  1.0
  Cu  Cu25  1  0.592  0.092  0.250  1.0
  Cu  Cu26  1  0.908  0.408  0.250  1.0
  Cu  Cu27  1  0.592  0.408  0.750  1.0
  N  N28  1  0.637  0.052  0.395  1.0
  N  N29  1  0.863  0.052  0.895  1.0
  N  N30  1  0.637  0.448  0.895  1.0
  N  N31  1  0.863  0.448  0.395  1.0
  N  N32  1  0.052  0.637  0.895  1.0
  N  N33  1  0.448  0.637  0.395  1.0
  N  N34  1  0.052  0.863  0.395  1.0
  N  N35  1  0.448  0.863  0.895  1.0
  N  N36  1  0.363  0.948  0.605  1.0
  N  N37  1  0.137  0.948  0.105  1.0
  N  N38  1  0.363  0.552  0.105  1.0
  N  N39  1  0.137  0.552  0.605  1.0
  N  N40  1  0.948  0.363  0.105  1.0
  N  N41  1  0.552  0.363  0.605  1.0
  N  N42  1  0.948  0.137  0.605  1.0
  N  N43  1  0.552  0.137  0.105  1.0
[/CIF]
.