The material structure described by Na3YN6 is Corundum-derived structured and crystallizes in the orthorhombic Fddd space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form NaN6 octahedra that share corners with two equivalent Y(1)N6 octahedra, corners with four equivalent Na(2)N6 octahedra, edges with two equivalent Y(1)N6 octahedra, and edges with four equivalent Na(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second Na site, Na(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form NaN6 octahedra that share corners with two equivalent Na(1)N6 octahedra, corners with two equivalent Na(2)N6 octahedra, edges with two equivalent Na(1)N6 octahedra, edges with two equivalent Na(2)N6 octahedra, and edges with three equivalent Y(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. Y(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form YN6 octahedra that share corners with two equivalent Na(1)N6 octahedra, edges with two equivalent Na(1)N6 octahedra, and edges with six equivalent Na(2)N6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded in a square co-planar geometry to one Na(1), two equivalent Na(2), and one Y(1) atom. In the second N site, N(2) is bonded in a see-saw-like geometry to one Na(1), two equivalent Na(2), and one Y(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3YN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.039
_cell_length_b   11.515
_cell_length_c   6.223
_cell_angle_alpha   79.387
_cell_angle_beta   70.077
_cell_angle_gamma   30.536
_symmetry_Int_Tables_number   1
_cell_volume   401.138
_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  0.500  0.500  0.500  1.0
  Na  Na1  1  0.750  0.750  0.750  1.0
  Na  Na2  1  0.835  0.835  0.165  1.0
  Na  Na3  1  0.165  0.165  0.835  1.0
  Na  Na4  1  0.415  0.415  0.085  1.0
  Na  Na5  1  0.085  0.085  0.415  1.0
  Y  Y6  1  0.000  0.000  0.000  1.0
  Y  Y7  1  0.250  0.250  0.250  1.0
  N  N8  1  0.235  0.765  0.235  1.0
  N  N9  1  0.765  0.235  0.765  1.0
  N  N10  1  0.015  0.485  0.015  1.0
  N  N11  1  0.485  0.015  0.485  1.0
  N  N12  1  0.868  0.283  0.160  1.0
  N  N13  1  0.689  0.160  0.283  1.0
  N  N14  1  0.160  0.689  0.868  1.0
  N  N15  1  0.283  0.868  0.689  1.0
  N  N16  1  0.382  0.967  0.090  1.0
  N  N17  1  0.561  0.090  0.967  1.0
  N  N18  1  0.090  0.561  0.382  1.0
  N  N19  1  0.967  0.382  0.561  1.0
[/CIF]
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The material structure described by Na3YN6 is Corundum-derived structured and crystallizes in the orthorhombic Fddd space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form NaN6 octahedra that share corners with two equivalent Y(1)N6 octahedra, corners with four equivalent Na(2)N6 octahedra, edges with two equivalent Y(1)N6 octahedra, and edges with four equivalent Na(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second Na site, Na(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form NaN6 octahedra that share corners with two equivalent Na(1)N6 octahedra, corners with two equivalent Na(2)N6 octahedra, edges with two equivalent Na(1)N6 octahedra, edges with two equivalent Na(2)N6 octahedra, and edges with three equivalent Y(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. Y(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form YN6 octahedra that share corners with two equivalent Na(1)N6 octahedra, edges with two equivalent Na(1)N6 octahedra, and edges with six equivalent Na(2)N6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded in a square co-planar geometry to one Na(1), two equivalent Na(2), and one Y(1) atom. In the second N site, N(2) is bonded in a see-saw-like geometry to one Na(1), two equivalent Na(2), and one Y(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3YN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.039
_cell_length_b   11.515
_cell_length_c   6.223
_cell_angle_alpha   79.387
_cell_angle_beta   70.077
_cell_angle_gamma   30.536
_symmetry_Int_Tables_number   1
_cell_volume   401.138
_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  0.500  0.500  0.500  1.0
  Na  Na1  1  0.750  0.750  0.750  1.0
  Na  Na2  1  0.835  0.835  0.165  1.0
  Na  Na3  1  0.165  0.165  0.835  1.0
  Na  Na4  1  0.415  0.415  0.085  1.0
  Na  Na5  1  0.085  0.085  0.415  1.0
  Y  Y6  1  0.000  0.000  0.000  1.0
  Y  Y7  1  0.250  0.250  0.250  1.0
  N  N8  1  0.235  0.765  0.235  1.0
  N  N9  1  0.765  0.235  0.765  1.0
  N  N10  1  0.015  0.485  0.015  1.0
  N  N11  1  0.485  0.015  0.485  1.0
  N  N12  1  0.868  0.283  0.160  1.0
  N  N13  1  0.689  0.160  0.283  1.0
  N  N14  1  0.160  0.689  0.868  1.0
  N  N15  1  0.283  0.868  0.689  1.0
  N  N16  1  0.382  0.967  0.090  1.0
  N  N17  1  0.561  0.090  0.967  1.0
  N  N18  1  0.090  0.561  0.382  1.0
  N  N19  1  0.967  0.382  0.561  1.0
[/CIF]
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