The compound described by Ca5(FeN2)2 is Pb(Zr_(1-x)Ti_x)O3-like structured and 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. Fe(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 Fe(1) atom to form a mixture of distorted corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedral tilt angles range from 7-24°. is represented by the CIF card [CIF]
data_Ca5(FeN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.009
_cell_length_b   8.009
_cell_length_c   12.459
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   799.114
_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  0.350  1.0
  Ca  Ca1  1  0.750  0.750  0.850  1.0
  Ca  Ca2  1  0.250  0.250  0.650  1.0
  Ca  Ca3  1  0.250  0.250  0.150  1.0
  Ca  Ca4  1  0.131  0.575  0.409  1.0
  Ca  Ca5  1  0.369  0.575  0.909  1.0
  Ca  Ca6  1  0.131  0.925  0.909  1.0
  Ca  Ca7  1  0.369  0.925  0.409  1.0
  Ca  Ca8  1  0.575  0.131  0.909  1.0
  Ca  Ca9  1  0.925  0.131  0.409  1.0
  Ca  Ca10  1  0.575  0.369  0.409  1.0
  Ca  Ca11  1  0.925  0.369  0.909  1.0
  Ca  Ca12  1  0.869  0.425  0.591  1.0
  Ca  Ca13  1  0.631  0.425  0.091  1.0
  Ca  Ca14  1  0.869  0.075  0.091  1.0
  Ca  Ca15  1  0.631  0.075  0.591  1.0
  Ca  Ca16  1  0.425  0.869  0.091  1.0
  Ca  Ca17  1  0.075  0.869  0.591  1.0
  Ca  Ca18  1  0.425  0.631  0.591  1.0
  Ca  Ca19  1  0.075  0.631  0.091  1.0
  Fe  Fe20  1  0.105  0.895  0.250  1.0
  Fe  Fe21  1  0.395  0.895  0.750  1.0
  Fe  Fe22  1  0.105  0.605  0.750  1.0
  Fe  Fe23  1  0.395  0.605  0.250  1.0
  Fe  Fe24  1  0.895  0.105  0.750  1.0
  Fe  Fe25  1  0.605  0.105  0.250  1.0
  Fe  Fe26  1  0.895  0.395  0.250  1.0
  Fe  Fe27  1  0.605  0.395  0.750  1.0
  N  N28  1  0.638  0.052  0.393  1.0
  N  N29  1  0.862  0.052  0.893  1.0
  N  N30  1  0.638  0.448  0.893  1.0
  N  N31  1  0.862  0.448  0.393  1.0
  N  N32  1  0.052  0.638  0.893  1.0
  N  N33  1  0.448  0.638  0.393  1.0
  N  N34  1  0.052  0.862  0.393  1.0
  N  N35  1  0.448  0.862  0.893  1.0
  N  N36  1  0.362  0.948  0.607  1.0
  N  N37  1  0.138  0.948  0.107  1.0
  N  N38  1  0.362  0.552  0.107  1.0
  N  N39  1  0.138  0.552  0.607  1.0
  N  N40  1  0.948  0.362  0.107  1.0
  N  N41  1  0.552  0.362  0.607  1.0
  N  N42  1  0.948  0.138  0.607  1.0
  N  N43  1  0.552  0.138  0.107  1.0
[/CIF]
.
The compound described by Ca5(FeN2)2 is Pb(Zr_(1-x)Ti_x)O3-like structured and 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. Fe(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 Fe(1) atom to form a mixture of distorted corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedral tilt angles range from 7-24°. is represented by the CIF card [CIF]
data_Ca5(FeN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.009
_cell_length_b   8.009
_cell_length_c   12.459
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   799.114
_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  0.350  1.0
  Ca  Ca1  1  0.750  0.750  0.850  1.0
  Ca  Ca2  1  0.250  0.250  0.650  1.0
  Ca  Ca3  1  0.250  0.250  0.150  1.0
  Ca  Ca4  1  0.131  0.575  0.409  1.0
  Ca  Ca5  1  0.369  0.575  0.909  1.0
  Ca  Ca6  1  0.131  0.925  0.909  1.0
  Ca  Ca7  1  0.369  0.925  0.409  1.0
  Ca  Ca8  1  0.575  0.131  0.909  1.0
  Ca  Ca9  1  0.925  0.131  0.409  1.0
  Ca  Ca10  1  0.575  0.369  0.409  1.0
  Ca  Ca11  1  0.925  0.369  0.909  1.0
  Ca  Ca12  1  0.869  0.425  0.591  1.0
  Ca  Ca13  1  0.631  0.425  0.091  1.0
  Ca  Ca14  1  0.869  0.075  0.091  1.0
  Ca  Ca15  1  0.631  0.075  0.591  1.0
  Ca  Ca16  1  0.425  0.869  0.091  1.0
  Ca  Ca17  1  0.075  0.869  0.591  1.0
  Ca  Ca18  1  0.425  0.631  0.591  1.0
  Ca  Ca19  1  0.075  0.631  0.091  1.0
  Fe  Fe20  1  0.105  0.895  0.250  1.0
  Fe  Fe21  1  0.395  0.895  0.750  1.0
  Fe  Fe22  1  0.105  0.605  0.750  1.0
  Fe  Fe23  1  0.395  0.605  0.250  1.0
  Fe  Fe24  1  0.895  0.105  0.750  1.0
  Fe  Fe25  1  0.605  0.105  0.250  1.0
  Fe  Fe26  1  0.895  0.395  0.250  1.0
  Fe  Fe27  1  0.605  0.395  0.750  1.0
  N  N28  1  0.638  0.052  0.393  1.0
  N  N29  1  0.862  0.052  0.893  1.0
  N  N30  1  0.638  0.448  0.893  1.0
  N  N31  1  0.862  0.448  0.393  1.0
  N  N32  1  0.052  0.638  0.893  1.0
  N  N33  1  0.448  0.638  0.393  1.0
  N  N34  1  0.052  0.862  0.393  1.0
  N  N35  1  0.448  0.862  0.893  1.0
  N  N36  1  0.362  0.948  0.607  1.0
  N  N37  1  0.138  0.948  0.107  1.0
  N  N38  1  0.362  0.552  0.107  1.0
  N  N39  1  0.138  0.552  0.607  1.0
  N  N40  1  0.948  0.362  0.107  1.0
  N  N41  1  0.552  0.362  0.607  1.0
  N  N42  1  0.948  0.138  0.607  1.0
  N  N43  1  0.552  0.138  0.107  1.0
[/CIF]
.