The material structure described by Ba3Ti3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing TiN4 tetrahedra. In the second Ti site, Ti(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing TiN4 tetrahedra. In the third Ti site, Ti(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing TiN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), one Ti(1), one Ti(2), and one Ti(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(3) atom. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Ti(1) atoms to form distorted edge-sharing NBa4Ti2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ti(3), and two equivalent Ti(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Ti(1), and one Ti(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Ti3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.156
_cell_length_b   7.778
_cell_length_c   9.172
_cell_angle_alpha   108.173
_cell_angle_beta   101.312
_cell_angle_gamma   96.872
_symmetry_Int_Tables_number   1
_cell_volume   401.363
_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  0.832  0.442  0.622  1.0
  Ba  Ba1  1  0.168  0.558  0.378  1.0
  Ba  Ba2  1  0.646  0.856  0.876  1.0
  Ba  Ba3  1  0.354  0.144  0.124  1.0
  Ba  Ba4  1  0.650  0.661  0.221  1.0
  Ba  Ba5  1  0.350  0.339  0.779  1.0
  Ti  Ti6  1  0.911  0.313  0.969  1.0
  Ti  Ti7  1  0.089  0.687  0.031  1.0
  Ti  Ti8  1  0.702  0.982  0.584  1.0
  Ti  Ti9  1  0.298  0.018  0.416  1.0
  Ti  Ti10  1  0.112  0.897  0.707  1.0
  Ti  Ti11  1  0.888  0.103  0.293  1.0
  N  N12  1  0.955  0.116  0.782  1.0
  N  N13  1  0.045  0.884  0.218  1.0
  N  N14  1  0.832  0.761  0.547  1.0
  N  N15  1  0.168  0.239  0.453  1.0
  N  N16  1  0.794  0.526  0.932  1.0
  N  N17  1  0.206  0.474  0.068  1.0
  N  N18  1  0.384  0.943  0.615  1.0
  N  N19  1  0.616  0.057  0.385  1.0
  N  N20  1  0.168  0.786  0.870  1.0
  N  N21  1  0.832  0.214  0.130  1.0
[/CIF]
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The material structure described by Ba3Ti3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing TiN4 tetrahedra. In the second Ti site, Ti(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing TiN4 tetrahedra. In the third Ti site, Ti(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing TiN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), one Ti(1), one Ti(2), and one Ti(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(3) atom. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Ti(1) atoms to form distorted edge-sharing NBa4Ti2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ti(3), and two equivalent Ti(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Ti(1), and one Ti(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Ti3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.156
_cell_length_b   7.778
_cell_length_c   9.172
_cell_angle_alpha   108.173
_cell_angle_beta   101.312
_cell_angle_gamma   96.872
_symmetry_Int_Tables_number   1
_cell_volume   401.363
_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  0.832  0.442  0.622  1.0
  Ba  Ba1  1  0.168  0.558  0.378  1.0
  Ba  Ba2  1  0.646  0.856  0.876  1.0
  Ba  Ba3  1  0.354  0.144  0.124  1.0
  Ba  Ba4  1  0.650  0.661  0.221  1.0
  Ba  Ba5  1  0.350  0.339  0.779  1.0
  Ti  Ti6  1  0.911  0.313  0.969  1.0
  Ti  Ti7  1  0.089  0.687  0.031  1.0
  Ti  Ti8  1  0.702  0.982  0.584  1.0
  Ti  Ti9  1  0.298  0.018  0.416  1.0
  Ti  Ti10  1  0.112  0.897  0.707  1.0
  Ti  Ti11  1  0.888  0.103  0.293  1.0
  N  N12  1  0.955  0.116  0.782  1.0
  N  N13  1  0.045  0.884  0.218  1.0
  N  N14  1  0.832  0.761  0.547  1.0
  N  N15  1  0.168  0.239  0.453  1.0
  N  N16  1  0.794  0.526  0.932  1.0
  N  N17  1  0.206  0.474  0.068  1.0
  N  N18  1  0.384  0.943  0.615  1.0
  N  N19  1  0.616  0.057  0.385  1.0
  N  N20  1  0.168  0.786  0.870  1.0
  N  N21  1  0.832  0.214  0.130  1.0
[/CIF]
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