The structure described by Ca3(TaN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one N(2) and three equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a distorted see-saw-like geometry to four equivalent N(2) atoms. Ta(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing TaN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Ta(1) atoms. In the second N site, N(2) is bonded to one Ca(1), two equivalent Ca(2), and two equivalent Ta(1) atoms to form a mixture of distorted corner and edge-sharing NCa3Ta2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ca3(TaN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.462
_cell_length_b   7.969
_cell_length_c   5.341
_cell_angle_alpha   90.000
_cell_angle_beta   93.587
_cell_angle_gamma   118.092
_symmetry_Int_Tables_number   1
_cell_volume   316.921
_cell_formula_units_Z   2
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  0.268  0.010  0.009  1.0
  Ca  Ca1  1  0.732  0.741  0.491  1.0
  Ca  Ca2  1  0.732  0.990  0.991  1.0
  Ca  Ca3  1  0.268  0.259  0.509  1.0
  Ca  Ca4  1  0.000  0.604  0.750  1.0
  Ca  Ca5  1  0.000  0.396  0.250  1.0
  Ta  Ta6  1  0.618  0.207  0.562  1.0
  Ta  Ta7  1  0.382  0.588  0.938  1.0
  Ta  Ta8  1  0.382  0.793  0.438  1.0
  Ta  Ta9  1  0.618  0.412  0.062  1.0
  N  N10  1  0.339  0.001  0.557  1.0
  N  N11  1  0.661  0.662  0.943  1.0
  N  N12  1  0.661  0.999  0.443  1.0
  N  N13  1  0.339  0.338  0.057  1.0
  N  N14  1  0.770  0.310  0.894  1.0
  N  N15  1  0.230  0.541  0.606  1.0
  N  N16  1  0.230  0.690  0.106  1.0
  N  N17  1  0.770  0.459  0.394  1.0
[/CIF]
.
The structure described by Ca3(TaN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one N(2) and three equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a distorted see-saw-like geometry to four equivalent N(2) atoms. Ta(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing TaN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Ta(1) atoms. In the second N site, N(2) is bonded to one Ca(1), two equivalent Ca(2), and two equivalent Ta(1) atoms to form a mixture of distorted corner and edge-sharing NCa3Ta2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ca3(TaN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.462
_cell_length_b   7.969
_cell_length_c   5.341
_cell_angle_alpha   90.000
_cell_angle_beta   93.587
_cell_angle_gamma   118.092
_symmetry_Int_Tables_number   1
_cell_volume   316.921
_cell_formula_units_Z   2
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  0.268  0.010  0.009  1.0
  Ca  Ca1  1  0.732  0.741  0.491  1.0
  Ca  Ca2  1  0.732  0.990  0.991  1.0
  Ca  Ca3  1  0.268  0.259  0.509  1.0
  Ca  Ca4  1  0.000  0.604  0.750  1.0
  Ca  Ca5  1  0.000  0.396  0.250  1.0
  Ta  Ta6  1  0.618  0.207  0.562  1.0
  Ta  Ta7  1  0.382  0.588  0.938  1.0
  Ta  Ta8  1  0.382  0.793  0.438  1.0
  Ta  Ta9  1  0.618  0.412  0.062  1.0
  N  N10  1  0.339  0.001  0.557  1.0
  N  N11  1  0.661  0.662  0.943  1.0
  N  N12  1  0.661  0.999  0.443  1.0
  N  N13  1  0.339  0.338  0.057  1.0
  N  N14  1  0.770  0.310  0.894  1.0
  N  N15  1  0.230  0.541  0.606  1.0
  N  N16  1  0.230  0.690  0.106  1.0
  N  N17  1  0.770  0.459  0.394  1.0
[/CIF]
.