The crystal structure described by Na2Ca5N4 crystallizes in the tetragonal P4/ncc space group. Na(1) is bonded in a linear geometry to two equivalent N(1) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a square co-planar geometry to four equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a distorted see-saw-like geometry to four equivalent N(1) atoms. N(1) is bonded to one Na(1), one Ca(1), and four equivalent Ca(2) atoms to form a mixture of corner and edge-sharing NNaCa5 octahedra. The corner-sharing octahedral tilt angles range from 0-20°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2Ca5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.909
_cell_length_b   7.909
_cell_length_c   14.965
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   936.071
_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
  Na  Na0  1  0.094  0.906  0.250  1.0
  Na  Na1  1  0.406  0.906  0.750  1.0
  Na  Na2  1  0.094  0.594  0.750  1.0
  Na  Na3  1  0.406  0.594  0.250  1.0
  Na  Na4  1  0.906  0.094  0.750  1.0
  Na  Na5  1  0.594  0.094  0.250  1.0
  Na  Na6  1  0.906  0.406  0.250  1.0
  Na  Na7  1  0.594  0.406  0.750  1.0
  Ca  Ca8  1  0.750  0.750  0.393  1.0
  Ca  Ca9  1  0.750  0.750  0.893  1.0
  Ca  Ca10  1  0.250  0.250  0.607  1.0
  Ca  Ca11  1  0.250  0.250  0.107  1.0
  Ca  Ca12  1  0.134  0.577  0.426  1.0
  Ca  Ca13  1  0.366  0.577  0.926  1.0
  Ca  Ca14  1  0.134  0.923  0.926  1.0
  Ca  Ca15  1  0.366  0.923  0.426  1.0
  Ca  Ca16  1  0.577  0.134  0.926  1.0
  Ca  Ca17  1  0.923  0.134  0.426  1.0
  Ca  Ca18  1  0.577  0.366  0.426  1.0
  Ca  Ca19  1  0.923  0.366  0.926  1.0
  Ca  Ca20  1  0.866  0.423  0.574  1.0
  Ca  Ca21  1  0.634  0.423  0.074  1.0
  Ca  Ca22  1  0.866  0.077  0.074  1.0
  Ca  Ca23  1  0.634  0.077  0.574  1.0
  Ca  Ca24  1  0.423  0.866  0.074  1.0
  Ca  Ca25  1  0.077  0.866  0.574  1.0
  Ca  Ca26  1  0.423  0.634  0.574  1.0
  Ca  Ca27  1  0.077  0.634  0.074  1.0
  N  N28  1  0.635  0.053  0.408  1.0
  N  N29  1  0.865  0.053  0.908  1.0
  N  N30  1  0.635  0.447  0.908  1.0
  N  N31  1  0.865  0.447  0.408  1.0
  N  N32  1  0.053  0.635  0.908  1.0
  N  N33  1  0.447  0.635  0.408  1.0
  N  N34  1  0.053  0.865  0.408  1.0
  N  N35  1  0.447  0.865  0.908  1.0
  N  N36  1  0.365  0.947  0.592  1.0
  N  N37  1  0.135  0.947  0.092  1.0
  N  N38  1  0.365  0.553  0.092  1.0
  N  N39  1  0.135  0.553  0.592  1.0
  N  N40  1  0.947  0.365  0.092  1.0
  N  N41  1  0.553  0.365  0.592  1.0
  N  N42  1  0.947  0.135  0.592  1.0
  N  N43  1  0.553  0.135  0.092  1.0
[/CIF]
.
The crystal structure described by Na2Ca5N4 crystallizes in the tetragonal P4/ncc space group. Na(1) is bonded in a linear geometry to two equivalent N(1) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a square co-planar geometry to four equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a distorted see-saw-like geometry to four equivalent N(1) atoms. N(1) is bonded to one Na(1), one Ca(1), and four equivalent Ca(2) atoms to form a mixture of corner and edge-sharing NNaCa5 octahedra. The corner-sharing octahedral tilt angles range from 0-20°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2Ca5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.909
_cell_length_b   7.909
_cell_length_c   14.965
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   936.071
_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
  Na  Na0  1  0.094  0.906  0.250  1.0
  Na  Na1  1  0.406  0.906  0.750  1.0
  Na  Na2  1  0.094  0.594  0.750  1.0
  Na  Na3  1  0.406  0.594  0.250  1.0
  Na  Na4  1  0.906  0.094  0.750  1.0
  Na  Na5  1  0.594  0.094  0.250  1.0
  Na  Na6  1  0.906  0.406  0.250  1.0
  Na  Na7  1  0.594  0.406  0.750  1.0
  Ca  Ca8  1  0.750  0.750  0.393  1.0
  Ca  Ca9  1  0.750  0.750  0.893  1.0
  Ca  Ca10  1  0.250  0.250  0.607  1.0
  Ca  Ca11  1  0.250  0.250  0.107  1.0
  Ca  Ca12  1  0.134  0.577  0.426  1.0
  Ca  Ca13  1  0.366  0.577  0.926  1.0
  Ca  Ca14  1  0.134  0.923  0.926  1.0
  Ca  Ca15  1  0.366  0.923  0.426  1.0
  Ca  Ca16  1  0.577  0.134  0.926  1.0
  Ca  Ca17  1  0.923  0.134  0.426  1.0
  Ca  Ca18  1  0.577  0.366  0.426  1.0
  Ca  Ca19  1  0.923  0.366  0.926  1.0
  Ca  Ca20  1  0.866  0.423  0.574  1.0
  Ca  Ca21  1  0.634  0.423  0.074  1.0
  Ca  Ca22  1  0.866  0.077  0.074  1.0
  Ca  Ca23  1  0.634  0.077  0.574  1.0
  Ca  Ca24  1  0.423  0.866  0.074  1.0
  Ca  Ca25  1  0.077  0.866  0.574  1.0
  Ca  Ca26  1  0.423  0.634  0.574  1.0
  Ca  Ca27  1  0.077  0.634  0.074  1.0
  N  N28  1  0.635  0.053  0.408  1.0
  N  N29  1  0.865  0.053  0.908  1.0
  N  N30  1  0.635  0.447  0.908  1.0
  N  N31  1  0.865  0.447  0.408  1.0
  N  N32  1  0.053  0.635  0.908  1.0
  N  N33  1  0.447  0.635  0.408  1.0
  N  N34  1  0.053  0.865  0.408  1.0
  N  N35  1  0.447  0.865  0.908  1.0
  N  N36  1  0.365  0.947  0.592  1.0
  N  N37  1  0.135  0.947  0.092  1.0
  N  N38  1  0.365  0.553  0.092  1.0
  N  N39  1  0.135  0.553  0.592  1.0
  N  N40  1  0.947  0.365  0.092  1.0
  N  N41  1  0.553  0.365  0.592  1.0
  N  N42  1  0.947  0.135  0.592  1.0
  N  N43  1  0.553  0.135  0.092  1.0
[/CIF]
.