The material described by BaCa4(CuN2)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4/ncc space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Ca(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. Cu(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to one Ba(1), four equivalent Ca(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing NBaCa4Cu octahedra. The corner-sharing octahedral tilt angles range from 0-26°. is represented by the CIF card [CIF]
data_BaCa4(CuN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.283
_cell_length_b   8.283
_cell_length_c   12.515
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   858.629
_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
  Ba  Ba0  1  0.500  0.000  0.655  1.0
  Ba  Ba1  1  0.000  0.500  0.845  1.0
  Ba  Ba2  1  0.500  0.000  0.155  1.0
  Ba  Ba3  1  0.000  0.500  0.345  1.0
  Ca  Ca4  1  0.167  0.881  0.413  1.0
  Ca  Ca5  1  0.881  0.833  0.587  1.0
  Ca  Ca6  1  0.333  0.619  0.587  1.0
  Ca  Ca7  1  0.833  0.119  0.413  1.0
  Ca  Ca8  1  0.167  0.119  0.913  1.0
  Ca  Ca9  1  0.333  0.381  0.087  1.0
  Ca  Ca10  1  0.381  0.667  0.913  1.0
  Ca  Ca11  1  0.833  0.881  0.913  1.0
  Ca  Ca12  1  0.881  0.167  0.087  1.0
  Ca  Ca13  1  0.619  0.333  0.913  1.0
  Ca  Ca14  1  0.619  0.667  0.413  1.0
  Ca  Ca15  1  0.667  0.381  0.587  1.0
  Ca  Ca16  1  0.119  0.167  0.587  1.0
  Ca  Ca17  1  0.381  0.333  0.413  1.0
  Ca  Ca18  1  0.667  0.619  0.087  1.0
  Ca  Ca19  1  0.119  0.833  0.087  1.0
  Cu  Cu20  1  0.153  0.153  0.250  1.0
  Cu  Cu21  1  0.653  0.347  0.250  1.0
  Cu  Cu22  1  0.153  0.847  0.750  1.0
  Cu  Cu23  1  0.847  0.847  0.250  1.0
  Cu  Cu24  1  0.847  0.153  0.750  1.0
  Cu  Cu25  1  0.653  0.653  0.750  1.0
  Cu  Cu26  1  0.347  0.653  0.250  1.0
  Cu  Cu27  1  0.347  0.347  0.750  1.0
  N  N28  1  0.874  0.181  0.897  1.0
  N  N29  1  0.319  0.374  0.897  1.0
  N  N30  1  0.626  0.681  0.603  1.0
  N  N31  1  0.181  0.126  0.103  1.0
  N  N32  1  0.319  0.626  0.397  1.0
  N  N33  1  0.181  0.874  0.603  1.0
  N  N34  1  0.681  0.626  0.897  1.0
  N  N35  1  0.819  0.126  0.603  1.0
  N  N36  1  0.819  0.874  0.103  1.0
  N  N37  1  0.126  0.181  0.397  1.0
  N  N38  1  0.874  0.819  0.397  1.0
  N  N39  1  0.681  0.374  0.397  1.0
  N  N40  1  0.626  0.319  0.103  1.0
  N  N41  1  0.126  0.819  0.897  1.0
  N  N42  1  0.374  0.319  0.603  1.0
  N  N43  1  0.374  0.681  0.103  1.0
[/CIF]
.
The material described by BaCa4(CuN2)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4/ncc space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Ca(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. Cu(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to one Ba(1), four equivalent Ca(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing NBaCa4Cu octahedra. The corner-sharing octahedral tilt angles range from 0-26°. is represented by the CIF card [CIF]
data_BaCa4(CuN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.283
_cell_length_b   8.283
_cell_length_c   12.515
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   858.629
_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
  Ba  Ba0  1  0.500  0.000  0.655  1.0
  Ba  Ba1  1  0.000  0.500  0.845  1.0
  Ba  Ba2  1  0.500  0.000  0.155  1.0
  Ba  Ba3  1  0.000  0.500  0.345  1.0
  Ca  Ca4  1  0.167  0.881  0.413  1.0
  Ca  Ca5  1  0.881  0.833  0.587  1.0
  Ca  Ca6  1  0.333  0.619  0.587  1.0
  Ca  Ca7  1  0.833  0.119  0.413  1.0
  Ca  Ca8  1  0.167  0.119  0.913  1.0
  Ca  Ca9  1  0.333  0.381  0.087  1.0
  Ca  Ca10  1  0.381  0.667  0.913  1.0
  Ca  Ca11  1  0.833  0.881  0.913  1.0
  Ca  Ca12  1  0.881  0.167  0.087  1.0
  Ca  Ca13  1  0.619  0.333  0.913  1.0
  Ca  Ca14  1  0.619  0.667  0.413  1.0
  Ca  Ca15  1  0.667  0.381  0.587  1.0
  Ca  Ca16  1  0.119  0.167  0.587  1.0
  Ca  Ca17  1  0.381  0.333  0.413  1.0
  Ca  Ca18  1  0.667  0.619  0.087  1.0
  Ca  Ca19  1  0.119  0.833  0.087  1.0
  Cu  Cu20  1  0.153  0.153  0.250  1.0
  Cu  Cu21  1  0.653  0.347  0.250  1.0
  Cu  Cu22  1  0.153  0.847  0.750  1.0
  Cu  Cu23  1  0.847  0.847  0.250  1.0
  Cu  Cu24  1  0.847  0.153  0.750  1.0
  Cu  Cu25  1  0.653  0.653  0.750  1.0
  Cu  Cu26  1  0.347  0.653  0.250  1.0
  Cu  Cu27  1  0.347  0.347  0.750  1.0
  N  N28  1  0.874  0.181  0.897  1.0
  N  N29  1  0.319  0.374  0.897  1.0
  N  N30  1  0.626  0.681  0.603  1.0
  N  N31  1  0.181  0.126  0.103  1.0
  N  N32  1  0.319  0.626  0.397  1.0
  N  N33  1  0.181  0.874  0.603  1.0
  N  N34  1  0.681  0.626  0.897  1.0
  N  N35  1  0.819  0.126  0.603  1.0
  N  N36  1  0.819  0.874  0.103  1.0
  N  N37  1  0.126  0.181  0.397  1.0
  N  N38  1  0.874  0.819  0.397  1.0
  N  N39  1  0.681  0.374  0.397  1.0
  N  N40  1  0.626  0.319  0.103  1.0
  N  N41  1  0.126  0.819  0.897  1.0
  N  N42  1  0.374  0.319  0.603  1.0
  N  N43  1  0.374  0.681  0.103  1.0
[/CIF]
.