The material described by Pb5Si2N6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in an L-shaped geometry to two equivalent N(3) atoms. In the second Pb site, Pb(2) is bonded in a water-like geometry to one N(1) and one N(3) atom. In the third Pb site, Pb(3) is bonded in a trigonal non-coplanar geometry to one N(1), one N(2), and one N(3) atom. Si(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form edge-sharing SiN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 3-coordinate geometry to one Pb(3) and two equivalent Si(1) atoms. In the second N site, N(3) is bonded to one Pb(1), one Pb(2), one Pb(3), and one Si(1) atom to form distorted corner-sharing NSiPb3 tetrahedra. In the third N site, N(1) is bonded in a distorted trigonal planar geometry to one Pb(2), one Pb(3), and one Si(1) atom. is represented by the CIF file [CIF]
data_Si2Pb5N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.407
_cell_length_b   7.494
_cell_length_c   12.943
_cell_angle_alpha   90.000
_cell_angle_beta   103.845
_cell_angle_gamma   125.793
_symmetry_Int_Tables_number   1
_cell_volume   481.631
_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
  Si  Si0  1  0.646  0.981  0.575  1.0
  Si  Si1  1  0.354  0.335  0.925  1.0
  Si  Si2  1  0.354  0.019  0.425  1.0
  Si  Si3  1  0.646  0.665  0.075  1.0
  Pb  Pb4  1  0.000  0.415  0.750  1.0
  Pb  Pb5  1  0.000  0.585  0.250  1.0
  Pb  Pb6  1  0.232  0.776  0.019  1.0
  Pb  Pb7  1  0.768  0.544  0.481  1.0
  Pb  Pb8  1  0.768  0.224  0.981  1.0
  Pb  Pb9  1  0.232  0.456  0.519  1.0
  Pb  Pb10  1  0.222  0.017  0.683  1.0
  Pb  Pb11  1  0.778  0.795  0.817  1.0
  Pb  Pb12  1  0.778  0.983  0.317  1.0
  Pb  Pb13  1  0.222  0.205  0.183  1.0
  N  N14  1  0.510  0.763  0.649  1.0
  N  N15  1  0.490  0.253  0.851  1.0
  N  N16  1  0.490  0.237  0.351  1.0
  N  N17  1  0.510  0.747  0.149  1.0
  N  N18  1  0.499  0.126  0.568  1.0
  N  N19  1  0.501  0.627  0.932  1.0
  N  N20  1  0.501  0.874  0.432  1.0
  N  N21  1  0.499  0.373  0.068  1.0
  N  N22  1  0.998  0.183  0.624  1.0
  N  N23  1  0.002  0.184  0.876  1.0
  N  N24  1  0.002  0.817  0.376  1.0
  N  N25  1  0.998  0.816  0.124  1.0
[/CIF]
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The material described by Pb5Si2N6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in an L-shaped geometry to two equivalent N(3) atoms. In the second Pb site, Pb(2) is bonded in a water-like geometry to one N(1) and one N(3) atom. In the third Pb site, Pb(3) is bonded in a trigonal non-coplanar geometry to one N(1), one N(2), and one N(3) atom. Si(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form edge-sharing SiN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 3-coordinate geometry to one Pb(3) and two equivalent Si(1) atoms. In the second N site, N(3) is bonded to one Pb(1), one Pb(2), one Pb(3), and one Si(1) atom to form distorted corner-sharing NSiPb3 tetrahedra. In the third N site, N(1) is bonded in a distorted trigonal planar geometry to one Pb(2), one Pb(3), and one Si(1) atom. is represented by the CIF file [CIF]
data_Si2Pb5N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.407
_cell_length_b   7.494
_cell_length_c   12.943
_cell_angle_alpha   90.000
_cell_angle_beta   103.845
_cell_angle_gamma   125.793
_symmetry_Int_Tables_number   1
_cell_volume   481.631
_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
  Si  Si0  1  0.646  0.981  0.575  1.0
  Si  Si1  1  0.354  0.335  0.925  1.0
  Si  Si2  1  0.354  0.019  0.425  1.0
  Si  Si3  1  0.646  0.665  0.075  1.0
  Pb  Pb4  1  0.000  0.415  0.750  1.0
  Pb  Pb5  1  0.000  0.585  0.250  1.0
  Pb  Pb6  1  0.232  0.776  0.019  1.0
  Pb  Pb7  1  0.768  0.544  0.481  1.0
  Pb  Pb8  1  0.768  0.224  0.981  1.0
  Pb  Pb9  1  0.232  0.456  0.519  1.0
  Pb  Pb10  1  0.222  0.017  0.683  1.0
  Pb  Pb11  1  0.778  0.795  0.817  1.0
  Pb  Pb12  1  0.778  0.983  0.317  1.0
  Pb  Pb13  1  0.222  0.205  0.183  1.0
  N  N14  1  0.510  0.763  0.649  1.0
  N  N15  1  0.490  0.253  0.851  1.0
  N  N16  1  0.490  0.237  0.351  1.0
  N  N17  1  0.510  0.747  0.149  1.0
  N  N18  1  0.499  0.126  0.568  1.0
  N  N19  1  0.501  0.627  0.932  1.0
  N  N20  1  0.501  0.874  0.432  1.0
  N  N21  1  0.499  0.373  0.068  1.0
  N  N22  1  0.998  0.183  0.624  1.0
  N  N23  1  0.002  0.184  0.876  1.0
  N  N24  1  0.002  0.817  0.376  1.0
  N  N25  1  0.998  0.816  0.124  1.0
[/CIF]
.