The structure described by Li3ScN2 crystallizes in the cubic Ia-3 space group. Li(1) is bonded in a 4-coordinate geometry to one N(1) and three equivalent N(2) atoms. Sc(1) is bonded to one N(1) and three equivalent N(2) atoms to form corner-sharing ScN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a hexagonal bipyramidal geometry to six equivalent Li(1) and two equivalent Sc(1) atoms. In the second N site, N(2) is bonded in a distorted body-centered cubic geometry to six equivalent Li(1) and two equivalent Sc(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3ScN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.645
_cell_length_b   8.645
_cell_length_c   8.645
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   497.447
_cell_formula_units_Z   8
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  0.537  0.274  0.542  1.0
  Li  Li1  1  0.763  0.268  0.226  1.0
  Li  Li2  1  0.995  0.958  0.232  1.0
  Li  Li3  1  0.958  0.232  0.995  1.0
  Li  Li4  1  0.505  0.737  0.963  1.0
  Li  Li5  1  0.542  0.537  0.274  1.0
  Li  Li6  1  0.274  0.542  0.537  1.0
  Li  Li7  1  0.226  0.763  0.268  1.0
  Li  Li8  1  0.737  0.963  0.505  1.0
  Li  Li9  1  0.232  0.995  0.958  1.0
  Li  Li10  1  0.963  0.505  0.737  1.0
  Li  Li11  1  0.268  0.226  0.763  1.0
  Li  Li12  1  0.463  0.726  0.458  1.0
  Li  Li13  1  0.237  0.732  0.774  1.0
  Li  Li14  1  0.005  0.042  0.768  1.0
  Li  Li15  1  0.042  0.768  0.005  1.0
  Li  Li16  1  0.495  0.263  0.037  1.0
  Li  Li17  1  0.458  0.463  0.726  1.0
  Li  Li18  1  0.726  0.458  0.463  1.0
  Li  Li19  1  0.774  0.237  0.732  1.0
  Li  Li20  1  0.263  0.037  0.495  1.0
  Li  Li21  1  0.768  0.005  0.042  1.0
  Li  Li22  1  0.037  0.495  0.263  1.0
  Li  Li23  1  0.732  0.774  0.237  1.0
  Sc  Sc24  1  0.500  0.000  0.244  1.0
  Sc  Sc25  1  0.000  0.244  0.500  1.0
  Sc  Sc26  1  0.256  0.256  0.256  1.0
  Sc  Sc27  1  0.244  0.500  0.000  1.0
  Sc  Sc28  1  0.500  0.000  0.756  1.0
  Sc  Sc29  1  0.000  0.756  0.500  1.0
  Sc  Sc30  1  0.744  0.744  0.744  1.0
  Sc  Sc31  1  0.756  0.500  0.000  1.0
  N  N32  1  0.500  0.000  0.000  1.0
  N  N33  1  0.000  0.000  0.500  1.0
  N  N34  1  0.500  0.500  0.500  1.0
  N  N35  1  0.000  0.500  0.000  1.0
  N  N36  1  0.488  0.750  0.238  1.0
  N  N37  1  0.238  0.488  0.750  1.0
  N  N38  1  0.250  0.262  0.012  1.0
  N  N39  1  0.262  0.012  0.250  1.0
  N  N40  1  0.750  0.238  0.488  1.0
  N  N41  1  0.012  0.250  0.262  1.0
  N  N42  1  0.512  0.250  0.762  1.0
  N  N43  1  0.762  0.512  0.250  1.0
  N  N44  1  0.750  0.738  0.988  1.0
  N  N45  1  0.738  0.988  0.750  1.0
  N  N46  1  0.250  0.762  0.512  1.0
  N  N47  1  0.988  0.750  0.738  1.0
[/CIF]
.
The structure described by Li3ScN2 crystallizes in the cubic Ia-3 space group. Li(1) is bonded in a 4-coordinate geometry to one N(1) and three equivalent N(2) atoms. Sc(1) is bonded to one N(1) and three equivalent N(2) atoms to form corner-sharing ScN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a hexagonal bipyramidal geometry to six equivalent Li(1) and two equivalent Sc(1) atoms. In the second N site, N(2) is bonded in a distorted body-centered cubic geometry to six equivalent Li(1) and two equivalent Sc(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3ScN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.645
_cell_length_b   8.645
_cell_length_c   8.645
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   497.447
_cell_formula_units_Z   8
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  0.537  0.274  0.542  1.0
  Li  Li1  1  0.763  0.268  0.226  1.0
  Li  Li2  1  0.995  0.958  0.232  1.0
  Li  Li3  1  0.958  0.232  0.995  1.0
  Li  Li4  1  0.505  0.737  0.963  1.0
  Li  Li5  1  0.542  0.537  0.274  1.0
  Li  Li6  1  0.274  0.542  0.537  1.0
  Li  Li7  1  0.226  0.763  0.268  1.0
  Li  Li8  1  0.737  0.963  0.505  1.0
  Li  Li9  1  0.232  0.995  0.958  1.0
  Li  Li10  1  0.963  0.505  0.737  1.0
  Li  Li11  1  0.268  0.226  0.763  1.0
  Li  Li12  1  0.463  0.726  0.458  1.0
  Li  Li13  1  0.237  0.732  0.774  1.0
  Li  Li14  1  0.005  0.042  0.768  1.0
  Li  Li15  1  0.042  0.768  0.005  1.0
  Li  Li16  1  0.495  0.263  0.037  1.0
  Li  Li17  1  0.458  0.463  0.726  1.0
  Li  Li18  1  0.726  0.458  0.463  1.0
  Li  Li19  1  0.774  0.237  0.732  1.0
  Li  Li20  1  0.263  0.037  0.495  1.0
  Li  Li21  1  0.768  0.005  0.042  1.0
  Li  Li22  1  0.037  0.495  0.263  1.0
  Li  Li23  1  0.732  0.774  0.237  1.0
  Sc  Sc24  1  0.500  0.000  0.244  1.0
  Sc  Sc25  1  0.000  0.244  0.500  1.0
  Sc  Sc26  1  0.256  0.256  0.256  1.0
  Sc  Sc27  1  0.244  0.500  0.000  1.0
  Sc  Sc28  1  0.500  0.000  0.756  1.0
  Sc  Sc29  1  0.000  0.756  0.500  1.0
  Sc  Sc30  1  0.744  0.744  0.744  1.0
  Sc  Sc31  1  0.756  0.500  0.000  1.0
  N  N32  1  0.500  0.000  0.000  1.0
  N  N33  1  0.000  0.000  0.500  1.0
  N  N34  1  0.500  0.500  0.500  1.0
  N  N35  1  0.000  0.500  0.000  1.0
  N  N36  1  0.488  0.750  0.238  1.0
  N  N37  1  0.238  0.488  0.750  1.0
  N  N38  1  0.250  0.262  0.012  1.0
  N  N39  1  0.262  0.012  0.250  1.0
  N  N40  1  0.750  0.238  0.488  1.0
  N  N41  1  0.012  0.250  0.262  1.0
  N  N42  1  0.512  0.250  0.762  1.0
  N  N43  1  0.762  0.512  0.250  1.0
  N  N44  1  0.750  0.738  0.988  1.0
  N  N45  1  0.738  0.988  0.750  1.0
  N  N46  1  0.250  0.762  0.512  1.0
  N  N47  1  0.988  0.750  0.738  1.0
[/CIF]
.