The material described by Ca3(BiN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2) and four equivalent N(1) atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. Bi(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(2), four equivalent Ca(1), and one Bi(1) atom to form a mixture of distorted edge, face, and corner-sharing NCa5Bi octahedra. The corner-sharing octahedral tilt angles are 10°. In the second N site, N(2) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ca(2), and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_Ca3(BiN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.113
_cell_length_b   11.908
_cell_length_c   5.297
_cell_angle_alpha   90.000
_cell_angle_beta   96.479
_cell_angle_gamma   137.219
_symmetry_Int_Tables_number   1
_cell_volume   342.759
_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  0.219  0.017  0.063  1.0
  Ca  Ca1  1  0.781  0.798  0.437  1.0
  Ca  Ca2  1  0.781  0.983  0.937  1.0
  Ca  Ca3  1  0.219  0.202  0.563  1.0
  Ca  Ca4  1  0.000  0.686  0.750  1.0
  Ca  Ca5  1  0.000  0.314  0.250  1.0
  Bi  Bi6  1  0.622  0.207  0.660  1.0
  Bi  Bi7  1  0.378  0.584  0.840  1.0
  Bi  Bi8  1  0.378  0.793  0.340  1.0
  Bi  Bi9  1  0.622  0.416  0.160  1.0
  N  N10  1  0.216  0.996  0.575  1.0
  N  N11  1  0.784  0.780  0.925  1.0
  N  N12  1  0.784  0.004  0.425  1.0
  N  N13  1  0.216  0.220  0.075  1.0
  N  N14  1  0.656  0.247  0.087  1.0
  N  N15  1  0.344  0.591  0.413  1.0
  N  N16  1  0.344  0.753  0.913  1.0
  N  N17  1  0.656  0.409  0.587  1.0
[/CIF]
.
The material described by Ca3(BiN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2) and four equivalent N(1) atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. Bi(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(2), four equivalent Ca(1), and one Bi(1) atom to form a mixture of distorted edge, face, and corner-sharing NCa5Bi octahedra. The corner-sharing octahedral tilt angles are 10°. In the second N site, N(2) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ca(2), and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_Ca3(BiN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.113
_cell_length_b   11.908
_cell_length_c   5.297
_cell_angle_alpha   90.000
_cell_angle_beta   96.479
_cell_angle_gamma   137.219
_symmetry_Int_Tables_number   1
_cell_volume   342.759
_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  0.219  0.017  0.063  1.0
  Ca  Ca1  1  0.781  0.798  0.437  1.0
  Ca  Ca2  1  0.781  0.983  0.937  1.0
  Ca  Ca3  1  0.219  0.202  0.563  1.0
  Ca  Ca4  1  0.000  0.686  0.750  1.0
  Ca  Ca5  1  0.000  0.314  0.250  1.0
  Bi  Bi6  1  0.622  0.207  0.660  1.0
  Bi  Bi7  1  0.378  0.584  0.840  1.0
  Bi  Bi8  1  0.378  0.793  0.340  1.0
  Bi  Bi9  1  0.622  0.416  0.160  1.0
  N  N10  1  0.216  0.996  0.575  1.0
  N  N11  1  0.784  0.780  0.925  1.0
  N  N12  1  0.784  0.004  0.425  1.0
  N  N13  1  0.216  0.220  0.075  1.0
  N  N14  1  0.656  0.247  0.087  1.0
  N  N15  1  0.344  0.591  0.413  1.0
  N  N16  1  0.344  0.753  0.913  1.0
  N  N17  1  0.656  0.409  0.587  1.0
[/CIF]
.