The compound described by SiPN3 crystallizes in the monoclinic P2_1 space group. Si(1) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form SiN4 tetrahedra that share corners with two equivalent Si(1)N4 tetrahedra and corners with five equivalent P(1)N4 tetrahedra. P(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form PN4 tetrahedra that share corners with two equivalent P(1)N4 tetrahedra and corners with five equivalent Si(1)N4 tetrahedra. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to two equivalent Si(1) and one P(1) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Si(1) and two equivalent P(1) atoms. In the third N site, N(3) is bonded in a bent 150 degrees geometry to one Si(1) and one P(1) atom. is represented by the CIF file [CIF]
data_SiPN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.697
_cell_length_b   5.276
_cell_length_c   5.293
_cell_angle_alpha   60.270
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.895
_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  0.504  0.325  0.676  1.0
  Si  Si1  1  0.004  0.675  0.324  1.0
  P  P2  1  0.495  0.994  0.334  1.0
  P  P3  1  0.995  0.006  0.666  1.0
  N  N4  1  0.859  0.332  0.573  1.0
  N  N5  1  0.842  0.915  0.431  1.0
  N  N6  1  0.359  0.668  0.427  1.0
  N  N7  1  0.342  0.085  0.569  1.0
  N  N8  1  0.933  0.769  0.983  1.0
  N  N9  1  0.433  0.231  0.017  1.0
[/CIF]
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The compound described by SiPN3 crystallizes in the monoclinic P2_1 space group. Si(1) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form SiN4 tetrahedra that share corners with two equivalent Si(1)N4 tetrahedra and corners with five equivalent P(1)N4 tetrahedra. P(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form PN4 tetrahedra that share corners with two equivalent P(1)N4 tetrahedra and corners with five equivalent Si(1)N4 tetrahedra. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to two equivalent Si(1) and one P(1) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Si(1) and two equivalent P(1) atoms. In the third N site, N(3) is bonded in a bent 150 degrees geometry to one Si(1) and one P(1) atom. is represented by the CIF file [CIF]
data_SiPN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.697
_cell_length_b   5.276
_cell_length_c   5.293
_cell_angle_alpha   60.270
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.895
_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  0.504  0.325  0.676  1.0
  Si  Si1  1  0.004  0.675  0.324  1.0
  P  P2  1  0.495  0.994  0.334  1.0
  P  P3  1  0.995  0.006  0.666  1.0
  N  N4  1  0.859  0.332  0.573  1.0
  N  N5  1  0.842  0.915  0.431  1.0
  N  N6  1  0.359  0.668  0.427  1.0
  N  N7  1  0.342  0.085  0.569  1.0
  N  N8  1  0.933  0.769  0.983  1.0
  N  N9  1  0.433  0.231  0.017  1.0
[/CIF]
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