The material described by Li3BN2 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent N(1) atoms to form a mixture of corner and edge-sharing LiN4 tetrahedra. In the second Li site, Li(2) is bonded in a linear geometry to two equivalent N(1) atoms. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to one Li(2), four equivalent Li(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing NLi5B octahedra. The corner-sharing octahedral tilt angles range from 0-68°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3BN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.616
_cell_length_b   4.616
_cell_length_c   5.168
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   110.102
_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
  Li  Li0  1  0.500  0.000  0.250  1.0
  Li  Li1  1  0.500  0.000  0.750  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.000  0.000  0.500  1.0
  Li  Li4  1  0.000  0.500  0.250  1.0
  Li  Li5  1  0.000  0.500  0.750  1.0
  B  B6  1  0.500  0.500  0.500  1.0
  B  B7  1  0.000  0.000  0.000  1.0
  N  N8  1  0.795  0.795  0.000  1.0
  N  N9  1  0.705  0.295  0.500  1.0
  N  N10  1  0.295  0.705  0.500  1.0
  N  N11  1  0.205  0.205  0.000  1.0
[/CIF]
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The material described by Li3BN2 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent N(1) atoms to form a mixture of corner and edge-sharing LiN4 tetrahedra. In the second Li site, Li(2) is bonded in a linear geometry to two equivalent N(1) atoms. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to one Li(2), four equivalent Li(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing NLi5B octahedra. The corner-sharing octahedral tilt angles range from 0-68°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3BN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.616
_cell_length_b   4.616
_cell_length_c   5.168
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   110.102
_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
  Li  Li0  1  0.500  0.000  0.250  1.0
  Li  Li1  1  0.500  0.000  0.750  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.000  0.000  0.500  1.0
  Li  Li4  1  0.000  0.500  0.250  1.0
  Li  Li5  1  0.000  0.500  0.750  1.0
  B  B6  1  0.500  0.500  0.500  1.0
  B  B7  1  0.000  0.000  0.000  1.0
  N  N8  1  0.795  0.795  0.000  1.0
  N  N9  1  0.705  0.295  0.500  1.0
  N  N10  1  0.295  0.705  0.500  1.0
  N  N11  1  0.205  0.205  0.000  1.0
[/CIF]
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