The crystal structure described by Ti3Pb3N5 crystallizes in the triclinic P-1 space group. 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 edge and corner-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 edge and corner-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 edge and corner-sharing TiN4 tetrahedra. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a single-bond geometry to one N(2) atom. In the second Pb site, Pb(2) is bonded in a 2-coordinate geometry to two equivalent N(5) atoms. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(3) atoms. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), and one Pb(3) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Ti(2), one Ti(3), and one Pb(1) atom. In the third N site, N(3) is bonded in a 2-coordinate geometry to two equivalent Ti(1) and two equivalent Pb(3) atoms. In the fourth N site, N(4) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(2) atoms. In the fifth N site, N(5) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(3), and two equivalent Pb(2) atoms. is represented by the CIF file [CIF]
data_Ti3Pb3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.062
_cell_length_b   7.702
_cell_length_c   8.941
_cell_angle_alpha   101.651
_cell_angle_beta   98.017
_cell_angle_gamma   101.632
_symmetry_Int_Tables_number   1
_cell_volume   393.306
_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
  Ti  Ti0  1  0.907  0.309  0.960  1.0
  Ti  Ti1  1  0.093  0.691  0.040  1.0
  Ti  Ti2  1  0.699  0.000  0.603  1.0
  Ti  Ti3  1  0.301  1.000  0.397  1.0
  Ti  Ti4  1  0.127  0.950  0.733  1.0
  Ti  Ti5  1  0.873  0.050  0.267  1.0
  Pb  Pb6  1  0.768  0.494  0.560  1.0
  Pb  Pb7  1  0.232  0.506  0.440  1.0
  Pb  Pb8  1  0.608  0.830  0.900  1.0
  Pb  Pb9  1  0.392  0.170  0.100  1.0
  Pb  Pb10  1  0.647  0.633  0.206  1.0
  Pb  Pb11  1  0.353  0.367  0.794  1.0
  N  N12  1  0.950  0.158  0.766  1.0
  N  N13  1  0.050  0.842  0.234  1.0
  N  N14  1  0.845  0.808  0.602  1.0
  N  N15  1  0.155  0.192  0.398  1.0
  N  N16  1  0.795  0.531  0.958  1.0
  N  N17  1  0.205  0.469  0.042  1.0
  N  N18  1  0.366  0.953  0.605  1.0
  N  N19  1  0.634  0.047  0.395  1.0
  N  N20  1  0.204  0.856  0.910  1.0
  N  N21  1  0.796  0.144  0.090  1.0
[/CIF]
.
The crystal structure described by Ti3Pb3N5 crystallizes in the triclinic P-1 space group. 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 edge and corner-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 edge and corner-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 edge and corner-sharing TiN4 tetrahedra. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a single-bond geometry to one N(2) atom. In the second Pb site, Pb(2) is bonded in a 2-coordinate geometry to two equivalent N(5) atoms. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(3) atoms. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), and one Pb(3) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Ti(2), one Ti(3), and one Pb(1) atom. In the third N site, N(3) is bonded in a 2-coordinate geometry to two equivalent Ti(1) and two equivalent Pb(3) atoms. In the fourth N site, N(4) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(2) atoms. In the fifth N site, N(5) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(3), and two equivalent Pb(2) atoms. is represented by the CIF file [CIF]
data_Ti3Pb3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.062
_cell_length_b   7.702
_cell_length_c   8.941
_cell_angle_alpha   101.651
_cell_angle_beta   98.017
_cell_angle_gamma   101.632
_symmetry_Int_Tables_number   1
_cell_volume   393.306
_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
  Ti  Ti0  1  0.907  0.309  0.960  1.0
  Ti  Ti1  1  0.093  0.691  0.040  1.0
  Ti  Ti2  1  0.699  0.000  0.603  1.0
  Ti  Ti3  1  0.301  1.000  0.397  1.0
  Ti  Ti4  1  0.127  0.950  0.733  1.0
  Ti  Ti5  1  0.873  0.050  0.267  1.0
  Pb  Pb6  1  0.768  0.494  0.560  1.0
  Pb  Pb7  1  0.232  0.506  0.440  1.0
  Pb  Pb8  1  0.608  0.830  0.900  1.0
  Pb  Pb9  1  0.392  0.170  0.100  1.0
  Pb  Pb10  1  0.647  0.633  0.206  1.0
  Pb  Pb11  1  0.353  0.367  0.794  1.0
  N  N12  1  0.950  0.158  0.766  1.0
  N  N13  1  0.050  0.842  0.234  1.0
  N  N14  1  0.845  0.808  0.602  1.0
  N  N15  1  0.155  0.192  0.398  1.0
  N  N16  1  0.795  0.531  0.958  1.0
  N  N17  1  0.205  0.469  0.042  1.0
  N  N18  1  0.366  0.953  0.605  1.0
  N  N19  1  0.634  0.047  0.395  1.0
  N  N20  1  0.204  0.856  0.910  1.0
  N  N21  1  0.796  0.144  0.090  1.0
[/CIF]
.