The material structure described by La3(NbN3)2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a body-centered cubic geometry to eight equivalent N(1) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to four equivalent N(1) and five equivalent N(2) atoms. Nb(1) is bonded to one N(2) and four equivalent N(1) atoms to form corner-sharing NbN5 square pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Nb(1) atoms to form a mixture of distorted corner, face, and edge-sharing NLa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second N site, N(2) is bonded in a 6-coordinate geometry to five equivalent La(2) and one Nb(1) atom. is represented by the CIF card [CIF]
data_La3(NbN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.100
_cell_length_b   4.100
_cell_length_c   10.467
_cell_angle_alpha   101.300
_cell_angle_beta   101.300
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   169.064
_cell_formula_units_Z   1
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
  La  La0  1  0.000  0.000  1.000  1.0
  La  La1  1  0.820  0.820  0.641  1.0
  La  La2  1  0.180  0.180  0.359  1.0
  Nb  Nb3  1  0.399  0.399  0.797  1.0
  Nb  Nb4  1  0.601  0.601  0.203  1.0
  N  N5  1  0.585  0.085  0.170  1.0
  N  N6  1  0.085  0.585  0.170  1.0
  N  N7  1  0.415  0.915  0.830  1.0
  N  N8  1  0.915  0.415  0.830  1.0
  N  N9  1  0.699  0.699  0.398  1.0
  N  N10  1  0.301  0.301  0.602  1.0
[/CIF]
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The material structure described by La3(NbN3)2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a body-centered cubic geometry to eight equivalent N(1) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to four equivalent N(1) and five equivalent N(2) atoms. Nb(1) is bonded to one N(2) and four equivalent N(1) atoms to form corner-sharing NbN5 square pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Nb(1) atoms to form a mixture of distorted corner, face, and edge-sharing NLa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second N site, N(2) is bonded in a 6-coordinate geometry to five equivalent La(2) and one Nb(1) atom. is represented by the CIF card [CIF]
data_La3(NbN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.100
_cell_length_b   4.100
_cell_length_c   10.467
_cell_angle_alpha   101.300
_cell_angle_beta   101.300
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   169.064
_cell_formula_units_Z   1
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
  La  La0  1  0.000  0.000  1.000  1.0
  La  La1  1  0.820  0.820  0.641  1.0
  La  La2  1  0.180  0.180  0.359  1.0
  Nb  Nb3  1  0.399  0.399  0.797  1.0
  Nb  Nb4  1  0.601  0.601  0.203  1.0
  N  N5  1  0.585  0.085  0.170  1.0
  N  N6  1  0.085  0.585  0.170  1.0
  N  N7  1  0.415  0.915  0.830  1.0
  N  N8  1  0.915  0.415  0.830  1.0
  N  N9  1  0.699  0.699  0.398  1.0
  N  N10  1  0.301  0.301  0.602  1.0
[/CIF]
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