The material described by La3Ni2B2N3 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to one N(2) and four equivalent N(1) atoms to form distorted LaN5 square pyramids that share corners with five equivalent La(1)N5 square pyramids, edges with four equivalent La(2)N6 octahedra, and edges with four equivalent La(1)N5 square pyramids. In the second La site, La(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form LaN6 octahedra that share corners with four equivalent La(2)N6 octahedra, edges with four equivalent La(2)N6 octahedra, and edges with eight equivalent La(1)N5 square pyramids. The corner-sharing octahedra are not tilted. Ni(1) is bonded in a 4-coordinate geometry to four equivalent B(1) atoms. B(1) is bonded in a single-bond geometry to four equivalent Ni(1) and one N(1) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to one La(2), four equivalent La(1), and one B(1) atom to form distorted NLa5B octahedra that share corners with five equivalent N(1)La5B octahedra, edges with four equivalent N(1)La5B octahedra, and edges with four equivalent N(2)La6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second N site, N(2) is bonded to two equivalent La(1) and four equivalent La(2) atoms to form NLa6 octahedra that share corners with four equivalent N(2)La6 octahedra, edges with four equivalent N(2)La6 octahedra, and edges with eight equivalent N(1)La5B octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_La3Ni2B2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.316
_cell_length_b   10.316
_cell_length_c   10.316
_cell_angle_alpha   158.959
_cell_angle_beta   158.959
_cell_angle_gamma   29.929
_symmetry_Int_Tables_number   1
_cell_volume   141.430
_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  0.630  0.630  0.000  1.0
  La  La1  1  0.370  0.370  0.000  1.0
  La  La2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.750  0.250  0.500  1.0
  Ni  Ni4  1  0.250  0.750  0.500  1.0
  B  B5  1  0.800  0.800  0.000  1.0
  B  B6  1  0.200  0.200  0.000  1.0
  N  N7  1  0.873  0.873  0.000  1.0
  N  N8  1  0.500  0.500  0.000  1.0
  N  N9  1  0.127  0.127  0.000  1.0
[/CIF]
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The material described by La3Ni2B2N3 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to one N(2) and four equivalent N(1) atoms to form distorted LaN5 square pyramids that share corners with five equivalent La(1)N5 square pyramids, edges with four equivalent La(2)N6 octahedra, and edges with four equivalent La(1)N5 square pyramids. In the second La site, La(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form LaN6 octahedra that share corners with four equivalent La(2)N6 octahedra, edges with four equivalent La(2)N6 octahedra, and edges with eight equivalent La(1)N5 square pyramids. The corner-sharing octahedra are not tilted. Ni(1) is bonded in a 4-coordinate geometry to four equivalent B(1) atoms. B(1) is bonded in a single-bond geometry to four equivalent Ni(1) and one N(1) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to one La(2), four equivalent La(1), and one B(1) atom to form distorted NLa5B octahedra that share corners with five equivalent N(1)La5B octahedra, edges with four equivalent N(1)La5B octahedra, and edges with four equivalent N(2)La6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second N site, N(2) is bonded to two equivalent La(1) and four equivalent La(2) atoms to form NLa6 octahedra that share corners with four equivalent N(2)La6 octahedra, edges with four equivalent N(2)La6 octahedra, and edges with eight equivalent N(1)La5B octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_La3Ni2B2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.316
_cell_length_b   10.316
_cell_length_c   10.316
_cell_angle_alpha   158.959
_cell_angle_beta   158.959
_cell_angle_gamma   29.929
_symmetry_Int_Tables_number   1
_cell_volume   141.430
_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  0.630  0.630  0.000  1.0
  La  La1  1  0.370  0.370  0.000  1.0
  La  La2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.750  0.250  0.500  1.0
  Ni  Ni4  1  0.250  0.750  0.500  1.0
  B  B5  1  0.800  0.800  0.000  1.0
  B  B6  1  0.200  0.200  0.000  1.0
  N  N7  1  0.873  0.873  0.000  1.0
  N  N8  1  0.500  0.500  0.000  1.0
  N  N9  1  0.127  0.127  0.000  1.0
[/CIF]
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