The material structure described by Na3Si3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one N(3) and two equivalent N(5) atoms. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent Si sites. In the first Si site, Si(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 SiN4 tetrahedra. In the second Si site, Si(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 SiN4 tetrahedra. In the third Si site, Si(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 SiN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Na(3), one Si(1), one Si(2), and one Si(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Na(3), two equivalent Na(1), one Si(2), and one Si(3) atom. In the third N site, N(3) is bonded to one Na(1), one Na(2), two equivalent Na(3), and two equivalent Si(1) atoms to form edge-sharing NNa4Si2 octahedra. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Na(1), one Na(3), one Si(3), and two equivalent Si(2) atoms. In the fifth N site, N(5) is bonded in a 4-coordinate geometry to one Na(3), two equivalent Na(2), one Si(1), and one Si(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3Si3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.365
_cell_length_b   6.786
_cell_length_c   7.970
_cell_angle_alpha   108.209
_cell_angle_beta   97.594
_cell_angle_gamma   97.834
_symmetry_Int_Tables_number   1
_cell_volume   268.308
_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
  Na  Na0  1  0.833  0.431  0.619  1.0
  Na  Na1  1  0.167  0.569  0.381  1.0
  Na  Na2  1  0.647  0.834  0.897  1.0
  Na  Na3  1  0.353  0.166  0.103  1.0
  Na  Na4  1  0.654  0.617  0.219  1.0
  Na  Na5  1  0.346  0.383  0.781  1.0
  Si  Si6  1  0.919  0.319  0.979  1.0
  Si  Si7  1  0.081  0.681  0.021  1.0
  Si  Si8  1  0.692  0.957  0.585  1.0
  Si  Si9  1  0.308  0.043  0.415  1.0
  Si  Si10  1  0.100  0.888  0.712  1.0
  Si  Si11  1  0.900  0.112  0.288  1.0
  N  N12  1  0.929  0.110  0.776  1.0
  N  N13  1  0.071  0.890  0.224  1.0
  N  N14  1  0.833  0.739  0.545  1.0
  N  N15  1  0.167  0.261  0.455  1.0
  N  N16  1  0.778  0.515  0.926  1.0
  N  N17  1  0.222  0.485  0.074  1.0
  N  N18  1  0.361  0.949  0.602  1.0
  N  N19  1  0.639  0.051  0.398  1.0
  N  N20  1  0.205  0.796  0.876  1.0
  N  N21  1  0.795  0.204  0.124  1.0
[/CIF]
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The material structure described by Na3Si3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one N(3) and two equivalent N(5) atoms. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent Si sites. In the first Si site, Si(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 SiN4 tetrahedra. In the second Si site, Si(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 SiN4 tetrahedra. In the third Si site, Si(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 SiN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Na(3), one Si(1), one Si(2), and one Si(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Na(3), two equivalent Na(1), one Si(2), and one Si(3) atom. In the third N site, N(3) is bonded to one Na(1), one Na(2), two equivalent Na(3), and two equivalent Si(1) atoms to form edge-sharing NNa4Si2 octahedra. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Na(1), one Na(3), one Si(3), and two equivalent Si(2) atoms. In the fifth N site, N(5) is bonded in a 4-coordinate geometry to one Na(3), two equivalent Na(2), one Si(1), and one Si(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3Si3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.365
_cell_length_b   6.786
_cell_length_c   7.970
_cell_angle_alpha   108.209
_cell_angle_beta   97.594
_cell_angle_gamma   97.834
_symmetry_Int_Tables_number   1
_cell_volume   268.308
_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
  Na  Na0  1  0.833  0.431  0.619  1.0
  Na  Na1  1  0.167  0.569  0.381  1.0
  Na  Na2  1  0.647  0.834  0.897  1.0
  Na  Na3  1  0.353  0.166  0.103  1.0
  Na  Na4  1  0.654  0.617  0.219  1.0
  Na  Na5  1  0.346  0.383  0.781  1.0
  Si  Si6  1  0.919  0.319  0.979  1.0
  Si  Si7  1  0.081  0.681  0.021  1.0
  Si  Si8  1  0.692  0.957  0.585  1.0
  Si  Si9  1  0.308  0.043  0.415  1.0
  Si  Si10  1  0.100  0.888  0.712  1.0
  Si  Si11  1  0.900  0.112  0.288  1.0
  N  N12  1  0.929  0.110  0.776  1.0
  N  N13  1  0.071  0.890  0.224  1.0
  N  N14  1  0.833  0.739  0.545  1.0
  N  N15  1  0.167  0.261  0.455  1.0
  N  N16  1  0.778  0.515  0.926  1.0
  N  N17  1  0.222  0.485  0.074  1.0
  N  N18  1  0.361  0.949  0.602  1.0
  N  N19  1  0.639  0.051  0.398  1.0
  N  N20  1  0.205  0.796  0.876  1.0
  N  N21  1  0.795  0.204  0.124  1.0
[/CIF]
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