The material structure described by Ba3(TiN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent N(1) and four equivalent N(2) atoms. Ti(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of edge and corner-sharing TiN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one Ba(2), four equivalent Ba(1), and two equivalent Ti(1) atoms. In the second N site, N(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_Ba3(TiN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.780
_cell_length_b   9.177
_cell_length_c   6.068
_cell_angle_alpha   90.000
_cell_angle_beta   91.875
_cell_angle_gamma   126.139
_symmetry_Int_Tables_number   1
_cell_volume   349.641
_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
  Ba  Ba0  1  0.241  0.983  0.058  1.0
  Ba  Ba1  1  0.759  0.743  0.442  1.0
  Ba  Ba2  1  0.759  0.017  0.942  1.0
  Ba  Ba3  1  0.241  0.257  0.558  1.0
  Ba  Ba4  1  0.000  0.599  0.750  1.0
  Ba  Ba5  1  0.000  0.401  0.250  1.0
  Ti  Ti6  1  0.584  0.175  0.570  1.0
  Ti  Ti7  1  0.416  0.592  0.930  1.0
  Ti  Ti8  1  0.416  0.825  0.430  1.0
  Ti  Ti9  1  0.584  0.408  0.070  1.0
  N  N10  1  0.294  0.957  0.520  1.0
  N  N11  1  0.706  0.662  0.980  1.0
  N  N12  1  0.706  0.043  0.480  1.0
  N  N13  1  0.294  0.338  0.020  1.0
  N  N14  1  0.634  0.263  0.879  1.0
  N  N15  1  0.366  0.629  0.621  1.0
  N  N16  1  0.366  0.737  0.121  1.0
  N  N17  1  0.634  0.371  0.379  1.0
[/CIF]
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The material structure described by Ba3(TiN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent N(1) and four equivalent N(2) atoms. Ti(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of edge and corner-sharing TiN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one Ba(2), four equivalent Ba(1), and two equivalent Ti(1) atoms. In the second N site, N(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_Ba3(TiN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.780
_cell_length_b   9.177
_cell_length_c   6.068
_cell_angle_alpha   90.000
_cell_angle_beta   91.875
_cell_angle_gamma   126.139
_symmetry_Int_Tables_number   1
_cell_volume   349.641
_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
  Ba  Ba0  1  0.241  0.983  0.058  1.0
  Ba  Ba1  1  0.759  0.743  0.442  1.0
  Ba  Ba2  1  0.759  0.017  0.942  1.0
  Ba  Ba3  1  0.241  0.257  0.558  1.0
  Ba  Ba4  1  0.000  0.599  0.750  1.0
  Ba  Ba5  1  0.000  0.401  0.250  1.0
  Ti  Ti6  1  0.584  0.175  0.570  1.0
  Ti  Ti7  1  0.416  0.592  0.930  1.0
  Ti  Ti8  1  0.416  0.825  0.430  1.0
  Ti  Ti9  1  0.584  0.408  0.070  1.0
  N  N10  1  0.294  0.957  0.520  1.0
  N  N11  1  0.706  0.662  0.980  1.0
  N  N12  1  0.706  0.043  0.480  1.0
  N  N13  1  0.294  0.338  0.020  1.0
  N  N14  1  0.634  0.263  0.879  1.0
  N  N15  1  0.366  0.629  0.621  1.0
  N  N16  1  0.366  0.737  0.121  1.0
  N  N17  1  0.634  0.371  0.379  1.0
[/CIF]
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