The material structure described by Ca3(NbN2)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 3-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. Nb(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing NbN4 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 Nb(1) atoms. In the second N site, N(2) is bonded to one Ca(1), two equivalent Ca(2), and two equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing NCa3Nb2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3(NbN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.440
_cell_length_b   7.962
_cell_length_c   5.370
_cell_angle_alpha   90.000
_cell_angle_beta   93.078
_cell_angle_gamma   118.144
_symmetry_Int_Tables_number   1
_cell_volume   317.635
_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  0.269  0.009  0.007  1.0
  Ca  Ca1  1  0.731  0.741  0.493  1.0
  Ca  Ca2  1  0.731  0.991  0.993  1.0
  Ca  Ca3  1  0.269  0.259  0.507  1.0
  Ca  Ca4  1  0.000  0.603  0.750  1.0
  Ca  Ca5  1  0.000  0.397  0.250  1.0
  Nb  Nb6  1  0.621  0.206  0.565  1.0
  Nb  Nb7  1  0.379  0.584  0.935  1.0
  Nb  Nb8  1  0.379  0.794  0.435  1.0
  Nb  Nb9  1  0.621  0.416  0.065  1.0
  N  N10  1  0.336  0.002  0.560  1.0
  N  N11  1  0.664  0.666  0.940  1.0
  N  N12  1  0.664  0.998  0.440  1.0
  N  N13  1  0.336  0.334  0.060  1.0
  N  N14  1  0.772  0.310  0.898  1.0
  N  N15  1  0.228  0.538  0.602  1.0
  N  N16  1  0.228  0.690  0.102  1.0
  N  N17  1  0.772  0.462  0.398  1.0
[/CIF]
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The material structure described by Ca3(NbN2)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 3-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. Nb(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing NbN4 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 Nb(1) atoms. In the second N site, N(2) is bonded to one Ca(1), two equivalent Ca(2), and two equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing NCa3Nb2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3(NbN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.440
_cell_length_b   7.962
_cell_length_c   5.370
_cell_angle_alpha   90.000
_cell_angle_beta   93.078
_cell_angle_gamma   118.144
_symmetry_Int_Tables_number   1
_cell_volume   317.635
_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  0.269  0.009  0.007  1.0
  Ca  Ca1  1  0.731  0.741  0.493  1.0
  Ca  Ca2  1  0.731  0.991  0.993  1.0
  Ca  Ca3  1  0.269  0.259  0.507  1.0
  Ca  Ca4  1  0.000  0.603  0.750  1.0
  Ca  Ca5  1  0.000  0.397  0.250  1.0
  Nb  Nb6  1  0.621  0.206  0.565  1.0
  Nb  Nb7  1  0.379  0.584  0.935  1.0
  Nb  Nb8  1  0.379  0.794  0.435  1.0
  Nb  Nb9  1  0.621  0.416  0.065  1.0
  N  N10  1  0.336  0.002  0.560  1.0
  N  N11  1  0.664  0.666  0.940  1.0
  N  N12  1  0.664  0.998  0.440  1.0
  N  N13  1  0.336  0.334  0.060  1.0
  N  N14  1  0.772  0.310  0.898  1.0
  N  N15  1  0.228  0.538  0.602  1.0
  N  N16  1  0.228  0.690  0.102  1.0
  N  N17  1  0.772  0.462  0.398  1.0
[/CIF]
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