The crystal structure described by Cs2Ca5N4 crystallizes in the tetragonal P4/ncc space group. Cs(1) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a rectangular see-saw-like 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 Cs(1), one Ca(1), and four equivalent Ca(2) atoms to form a mixture of distorted edge and corner-sharing NCsCa5 octahedra. The corner-sharing octahedral tilt angles range from 2-24°. is represented by the CIF card [CIF]
data_Cs2Ca5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.933
_cell_length_b   7.933
_cell_length_c   17.832
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1122.147
_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
  Cs  Cs0  1  0.034  0.966  0.250  1.0
  Cs  Cs1  1  0.466  0.966  0.750  1.0
  Cs  Cs2  1  0.034  0.534  0.750  1.0
  Cs  Cs3  1  0.466  0.534  0.250  1.0
  Cs  Cs4  1  0.966  0.034  0.750  1.0
  Cs  Cs5  1  0.534  0.034  0.250  1.0
  Cs  Cs6  1  0.966  0.466  0.250  1.0
  Cs  Cs7  1  0.534  0.466  0.750  1.0
  Ca  Ca8  1  0.750  0.750  0.419  1.0
  Ca  Ca9  1  0.750  0.750  0.919  1.0
  Ca  Ca10  1  0.250  0.250  0.581  1.0
  Ca  Ca11  1  0.250  0.250  0.081  1.0
  Ca  Ca12  1  0.135  0.580  0.437  1.0
  Ca  Ca13  1  0.365  0.580  0.937  1.0
  Ca  Ca14  1  0.135  0.920  0.937  1.0
  Ca  Ca15  1  0.365  0.920  0.437  1.0
  Ca  Ca16  1  0.580  0.135  0.937  1.0
  Ca  Ca17  1  0.920  0.135  0.437  1.0
  Ca  Ca18  1  0.580  0.365  0.437  1.0
  Ca  Ca19  1  0.920  0.365  0.937  1.0
  Ca  Ca20  1  0.865  0.420  0.563  1.0
  Ca  Ca21  1  0.635  0.420  0.063  1.0
  Ca  Ca22  1  0.865  0.080  0.063  1.0
  Ca  Ca23  1  0.635  0.080  0.563  1.0
  Ca  Ca24  1  0.420  0.865  0.063  1.0
  Ca  Ca25  1  0.080  0.865  0.563  1.0
  Ca  Ca26  1  0.420  0.635  0.563  1.0
  Ca  Ca27  1  0.080  0.635  0.063  1.0
  N  N28  1  0.635  0.052  0.422  1.0
  N  N29  1  0.865  0.052  0.922  1.0
  N  N30  1  0.635  0.448  0.922  1.0
  N  N31  1  0.865  0.448  0.422  1.0
  N  N32  1  0.052  0.635  0.922  1.0
  N  N33  1  0.448  0.635  0.422  1.0
  N  N34  1  0.052  0.865  0.422  1.0
  N  N35  1  0.448  0.865  0.922  1.0
  N  N36  1  0.365  0.948  0.578  1.0
  N  N37  1  0.135  0.948  0.078  1.0
  N  N38  1  0.365  0.552  0.078  1.0
  N  N39  1  0.135  0.552  0.578  1.0
  N  N40  1  0.948  0.365  0.078  1.0
  N  N41  1  0.552  0.365  0.578  1.0
  N  N42  1  0.948  0.135  0.578  1.0
  N  N43  1  0.552  0.135  0.078  1.0
[/CIF]
.
The crystal structure described by Cs2Ca5N4 crystallizes in the tetragonal P4/ncc space group. Cs(1) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a rectangular see-saw-like 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 Cs(1), one Ca(1), and four equivalent Ca(2) atoms to form a mixture of distorted edge and corner-sharing NCsCa5 octahedra. The corner-sharing octahedral tilt angles range from 2-24°. is represented by the CIF card [CIF]
data_Cs2Ca5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.933
_cell_length_b   7.933
_cell_length_c   17.832
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1122.147
_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
  Cs  Cs0  1  0.034  0.966  0.250  1.0
  Cs  Cs1  1  0.466  0.966  0.750  1.0
  Cs  Cs2  1  0.034  0.534  0.750  1.0
  Cs  Cs3  1  0.466  0.534  0.250  1.0
  Cs  Cs4  1  0.966  0.034  0.750  1.0
  Cs  Cs5  1  0.534  0.034  0.250  1.0
  Cs  Cs6  1  0.966  0.466  0.250  1.0
  Cs  Cs7  1  0.534  0.466  0.750  1.0
  Ca  Ca8  1  0.750  0.750  0.419  1.0
  Ca  Ca9  1  0.750  0.750  0.919  1.0
  Ca  Ca10  1  0.250  0.250  0.581  1.0
  Ca  Ca11  1  0.250  0.250  0.081  1.0
  Ca  Ca12  1  0.135  0.580  0.437  1.0
  Ca  Ca13  1  0.365  0.580  0.937  1.0
  Ca  Ca14  1  0.135  0.920  0.937  1.0
  Ca  Ca15  1  0.365  0.920  0.437  1.0
  Ca  Ca16  1  0.580  0.135  0.937  1.0
  Ca  Ca17  1  0.920  0.135  0.437  1.0
  Ca  Ca18  1  0.580  0.365  0.437  1.0
  Ca  Ca19  1  0.920  0.365  0.937  1.0
  Ca  Ca20  1  0.865  0.420  0.563  1.0
  Ca  Ca21  1  0.635  0.420  0.063  1.0
  Ca  Ca22  1  0.865  0.080  0.063  1.0
  Ca  Ca23  1  0.635  0.080  0.563  1.0
  Ca  Ca24  1  0.420  0.865  0.063  1.0
  Ca  Ca25  1  0.080  0.865  0.563  1.0
  Ca  Ca26  1  0.420  0.635  0.563  1.0
  Ca  Ca27  1  0.080  0.635  0.063  1.0
  N  N28  1  0.635  0.052  0.422  1.0
  N  N29  1  0.865  0.052  0.922  1.0
  N  N30  1  0.635  0.448  0.922  1.0
  N  N31  1  0.865  0.448  0.422  1.0
  N  N32  1  0.052  0.635  0.922  1.0
  N  N33  1  0.448  0.635  0.422  1.0
  N  N34  1  0.052  0.865  0.422  1.0
  N  N35  1  0.448  0.865  0.922  1.0
  N  N36  1  0.365  0.948  0.578  1.0
  N  N37  1  0.135  0.948  0.078  1.0
  N  N38  1  0.365  0.552  0.078  1.0
  N  N39  1  0.135  0.552  0.578  1.0
  N  N40  1  0.948  0.365  0.078  1.0
  N  N41  1  0.552  0.365  0.578  1.0
  N  N42  1  0.948  0.135  0.578  1.0
  N  N43  1  0.552  0.135  0.078  1.0
[/CIF]
.