The material structure described by Li3BN2 crystallizes in the tetragonal I4_1/amd space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to two equivalent N(1) atoms. In the second Li site, Li(2) is bonded to four equivalent N(1) atoms to form a mixture of corner and edge-sharing LiN4 tetrahedra. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to one Li(1), four equivalent Li(2), and one B(1) atom. is represented by the CIF file [CIF]
data_Li3BN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.991
_cell_length_b   6.991
_cell_length_c   6.991
_cell_angle_alpha   123.367
_cell_angle_beta   123.367
_cell_angle_gamma   84.261
_symmetry_Int_Tables_number   1
_cell_volume   228.062
_cell_formula_units_Z   4
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  0.626  0.626  0.000  1.0
  Li  Li1  1  0.376  0.876  0.500  1.0
  Li  Li2  1  0.124  0.624  0.500  1.0
  Li  Li3  1  0.374  0.374  0.000  1.0
  Li  Li4  1  0.776  0.776  0.552  1.0
  Li  Li5  1  0.526  0.474  0.500  1.0
  Li  Li6  1  0.974  0.026  0.500  1.0
  Li  Li7  1  0.224  0.224  0.448  1.0
  Li  Li8  1  0.974  0.474  0.948  1.0
  Li  Li9  1  0.224  0.776  0.000  1.0
  Li  Li10  1  0.776  0.224  0.000  1.0
  Li  Li11  1  0.526  0.026  0.052  1.0
  B  B12  1  0.853  0.853  0.000  1.0
  B  B13  1  0.603  0.103  0.500  1.0
  B  B14  1  0.897  0.397  0.500  1.0
  B  B15  1  0.147  0.147  0.000  1.0
  N  N16  1  0.051  0.848  0.203  1.0
  N  N17  1  0.598  0.895  0.297  1.0
  N  N18  1  0.598  0.301  0.703  1.0
  N  N19  1  0.699  0.402  0.297  1.0
  N  N20  1  0.105  0.402  0.703  1.0
  N  N21  1  0.152  0.355  0.203  1.0
  N  N22  1  0.152  0.949  0.797  1.0
  N  N23  1  0.645  0.848  0.797  1.0
[/CIF]
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The material structure described by Li3BN2 crystallizes in the tetragonal I4_1/amd space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to two equivalent N(1) atoms. In the second Li site, Li(2) is bonded to four equivalent N(1) atoms to form a mixture of corner and edge-sharing LiN4 tetrahedra. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to one Li(1), four equivalent Li(2), and one B(1) atom. is represented by the CIF file [CIF]
data_Li3BN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.991
_cell_length_b   6.991
_cell_length_c   6.991
_cell_angle_alpha   123.367
_cell_angle_beta   123.367
_cell_angle_gamma   84.261
_symmetry_Int_Tables_number   1
_cell_volume   228.062
_cell_formula_units_Z   4
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  0.626  0.626  0.000  1.0
  Li  Li1  1  0.376  0.876  0.500  1.0
  Li  Li2  1  0.124  0.624  0.500  1.0
  Li  Li3  1  0.374  0.374  0.000  1.0
  Li  Li4  1  0.776  0.776  0.552  1.0
  Li  Li5  1  0.526  0.474  0.500  1.0
  Li  Li6  1  0.974  0.026  0.500  1.0
  Li  Li7  1  0.224  0.224  0.448  1.0
  Li  Li8  1  0.974  0.474  0.948  1.0
  Li  Li9  1  0.224  0.776  0.000  1.0
  Li  Li10  1  0.776  0.224  0.000  1.0
  Li  Li11  1  0.526  0.026  0.052  1.0
  B  B12  1  0.853  0.853  0.000  1.0
  B  B13  1  0.603  0.103  0.500  1.0
  B  B14  1  0.897  0.397  0.500  1.0
  B  B15  1  0.147  0.147  0.000  1.0
  N  N16  1  0.051  0.848  0.203  1.0
  N  N17  1  0.598  0.895  0.297  1.0
  N  N18  1  0.598  0.301  0.703  1.0
  N  N19  1  0.699  0.402  0.297  1.0
  N  N20  1  0.105  0.402  0.703  1.0
  N  N21  1  0.152  0.355  0.203  1.0
  N  N22  1  0.152  0.949  0.797  1.0
  N  N23  1  0.645  0.848  0.797  1.0
[/CIF]
.