The material structure described by Mo3Pb3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(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 MoN4 tetrahedra. In the second Mo site, Mo(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 MoN4 trigonal pyramids. In the third Mo site, Mo(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 MoN4 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 single-bond geometry to one N(5) atom. In the third Pb site, Pb(3) is bonded in a distorted L-shaped geometry to two equivalent N(3) atoms. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted T-shaped geometry to one Mo(1), one Mo(2), and one Mo(3) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(3), and one Pb(1) atom. In the third N site, N(3) is bonded in a 4-coordinate geometry to two equivalent Mo(1) and two equivalent Pb(3) atoms. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Mo(3) and two equivalent Mo(2) atoms. In the fifth N site, N(5) is bonded in a distorted T-shaped geometry to one Mo(1), one Mo(3), and one Pb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mo3Pb3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.129
_cell_length_b   7.976
_cell_length_c   8.843
_cell_angle_alpha   107.566
_cell_angle_beta   97.108
_cell_angle_gamma   99.907
_symmetry_Int_Tables_number   1
_cell_volume   398.841
_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
  Mo  Mo0  1  0.928  0.313  0.968  1.0
  Mo  Mo1  1  0.072  0.687  0.032  1.0
  Mo  Mo2  1  0.675  0.997  0.614  1.0
  Mo  Mo3  1  0.325  0.003  0.386  1.0
  Mo  Mo4  1  0.080  0.907  0.708  1.0
  Mo  Mo5  1  0.920  0.093  0.292  1.0
  Pb  Pb6  1  0.748  0.453  0.517  1.0
  Pb  Pb7  1  0.252  0.547  0.483  1.0
  Pb  Pb8  1  0.521  0.804  0.883  1.0
  Pb  Pb9  1  0.479  0.196  0.117  1.0
  Pb  Pb10  1  0.571  0.647  0.218  1.0
  Pb  Pb11  1  0.429  0.353  0.782  1.0
  N  N12  1  0.970  0.131  0.776  1.0
  N  N13  1  0.030  0.869  0.224  1.0
  N  N14  1  0.804  0.785  0.557  1.0
  N  N15  1  0.196  0.215  0.443  1.0
  N  N16  1  0.778  0.523  0.978  1.0
  N  N17  1  0.222  0.477  0.022  1.0
  N  N18  1  0.330  0.940  0.586  1.0
  N  N19  1  0.670  0.060  0.414  1.0
  N  N20  1  0.101  0.796  0.871  1.0
  N  N21  1  0.899  0.204  0.129  1.0
[/CIF]
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The material structure described by Mo3Pb3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(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 MoN4 tetrahedra. In the second Mo site, Mo(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 MoN4 trigonal pyramids. In the third Mo site, Mo(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 MoN4 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 single-bond geometry to one N(5) atom. In the third Pb site, Pb(3) is bonded in a distorted L-shaped geometry to two equivalent N(3) atoms. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted T-shaped geometry to one Mo(1), one Mo(2), and one Mo(3) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(3), and one Pb(1) atom. In the third N site, N(3) is bonded in a 4-coordinate geometry to two equivalent Mo(1) and two equivalent Pb(3) atoms. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Mo(3) and two equivalent Mo(2) atoms. In the fifth N site, N(5) is bonded in a distorted T-shaped geometry to one Mo(1), one Mo(3), and one Pb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mo3Pb3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.129
_cell_length_b   7.976
_cell_length_c   8.843
_cell_angle_alpha   107.566
_cell_angle_beta   97.108
_cell_angle_gamma   99.907
_symmetry_Int_Tables_number   1
_cell_volume   398.841
_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
  Mo  Mo0  1  0.928  0.313  0.968  1.0
  Mo  Mo1  1  0.072  0.687  0.032  1.0
  Mo  Mo2  1  0.675  0.997  0.614  1.0
  Mo  Mo3  1  0.325  0.003  0.386  1.0
  Mo  Mo4  1  0.080  0.907  0.708  1.0
  Mo  Mo5  1  0.920  0.093  0.292  1.0
  Pb  Pb6  1  0.748  0.453  0.517  1.0
  Pb  Pb7  1  0.252  0.547  0.483  1.0
  Pb  Pb8  1  0.521  0.804  0.883  1.0
  Pb  Pb9  1  0.479  0.196  0.117  1.0
  Pb  Pb10  1  0.571  0.647  0.218  1.0
  Pb  Pb11  1  0.429  0.353  0.782  1.0
  N  N12  1  0.970  0.131  0.776  1.0
  N  N13  1  0.030  0.869  0.224  1.0
  N  N14  1  0.804  0.785  0.557  1.0
  N  N15  1  0.196  0.215  0.443  1.0
  N  N16  1  0.778  0.523  0.978  1.0
  N  N17  1  0.222  0.477  0.022  1.0
  N  N18  1  0.330  0.940  0.586  1.0
  N  N19  1  0.670  0.060  0.414  1.0
  N  N20  1  0.101  0.796  0.871  1.0
  N  N21  1  0.899  0.204  0.129  1.0
[/CIF]
.