The material structure described by Li7VN4 crystallizes in the tetragonal P4_2/nmc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent N(1) atoms to form distorted LiN4 tetrahedra that share corners with four equivalent Li(3)N4 tetrahedra, corners with four equivalent V(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra, edges with two equivalent Li(1)N4 tetrahedra, and edges with four equivalent Li(2)N4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent N(1) atoms to form LiN4 tetrahedra that share corners with two equivalent Li(3)N4 tetrahedra, corners with two equivalent V(1)N4 tetrahedra, corners with four equivalent Li(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra,  an edgeedge with one Li(3)N4 tetrahedra,  an edgeedge with one V(1)N4 tetrahedra, edges with two equivalent Li(1)N4 tetrahedra, and edges with two equivalent Li(2)N4 tetrahedra. In the third Li site, Li(3) is bonded to four equivalent N(1) atoms to form distorted LiN4 tetrahedra that share corners with eight equivalent Li(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra, edges with two equivalent V(1)N4 tetrahedra, and edges with four equivalent Li(2)N4 tetrahedra. V(1) is bonded to four equivalent N(1) atoms to form VN4 tetrahedra that share corners with eight equivalent Li(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra, edges with two equivalent Li(3)N4 tetrahedra, and edges with four equivalent Li(2)N4 tetrahedra. N(1) is bonded in a distorted body-centered cubic geometry to one Li(3), two equivalent Li(1), four equivalent Li(2), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li7VN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.778
_cell_length_b   6.778
_cell_length_c   4.895
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   224.884
_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  0.587  1.0
  Li  Li1  1  0.237  0.763  0.000  1.0
  Li  Li2  1  0.000  0.500  0.913  1.0
  Li  Li3  1  0.763  0.237  0.000  1.0
  Li  Li4  1  0.263  0.737  0.500  1.0
  Li  Li5  1  0.000  0.000  0.000  1.0
  Li  Li6  1  0.500  0.000  0.087  1.0
  Li  Li7  1  0.737  0.737  0.500  1.0
  Li  Li8  1  0.263  0.263  0.500  1.0
  Li  Li9  1  0.237  0.237  0.000  1.0
  Li  Li10  1  0.763  0.763  0.000  1.0
  Li  Li11  1  0.737  0.263  0.500  1.0
  Li  Li12  1  0.000  0.500  0.413  1.0
  Li  Li13  1  0.500  0.500  0.500  1.0
  V  V14  1  0.000  0.000  0.500  1.0
  V  V15  1  0.500  0.500  0.000  1.0
  N  N16  1  0.000  0.225  0.712  1.0
  N  N17  1  0.275  0.500  0.212  1.0
  N  N18  1  0.500  0.275  0.788  1.0
  N  N19  1  0.000  0.775  0.712  1.0
  N  N20  1  0.500  0.725  0.788  1.0
  N  N21  1  0.775  0.000  0.288  1.0
  N  N22  1  0.725  0.500  0.212  1.0
  N  N23  1  0.225  0.000  0.288  1.0
[/CIF]
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The material structure described by Li7VN4 crystallizes in the tetragonal P4_2/nmc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent N(1) atoms to form distorted LiN4 tetrahedra that share corners with four equivalent Li(3)N4 tetrahedra, corners with four equivalent V(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra, edges with two equivalent Li(1)N4 tetrahedra, and edges with four equivalent Li(2)N4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent N(1) atoms to form LiN4 tetrahedra that share corners with two equivalent Li(3)N4 tetrahedra, corners with two equivalent V(1)N4 tetrahedra, corners with four equivalent Li(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra,  an edgeedge with one Li(3)N4 tetrahedra,  an edgeedge with one V(1)N4 tetrahedra, edges with two equivalent Li(1)N4 tetrahedra, and edges with two equivalent Li(2)N4 tetrahedra. In the third Li site, Li(3) is bonded to four equivalent N(1) atoms to form distorted LiN4 tetrahedra that share corners with eight equivalent Li(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra, edges with two equivalent V(1)N4 tetrahedra, and edges with four equivalent Li(2)N4 tetrahedra. V(1) is bonded to four equivalent N(1) atoms to form VN4 tetrahedra that share corners with eight equivalent Li(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra, edges with two equivalent Li(3)N4 tetrahedra, and edges with four equivalent Li(2)N4 tetrahedra. N(1) is bonded in a distorted body-centered cubic geometry to one Li(3), two equivalent Li(1), four equivalent Li(2), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li7VN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.778
_cell_length_b   6.778
_cell_length_c   4.895
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   224.884
_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  0.587  1.0
  Li  Li1  1  0.237  0.763  0.000  1.0
  Li  Li2  1  0.000  0.500  0.913  1.0
  Li  Li3  1  0.763  0.237  0.000  1.0
  Li  Li4  1  0.263  0.737  0.500  1.0
  Li  Li5  1  0.000  0.000  0.000  1.0
  Li  Li6  1  0.500  0.000  0.087  1.0
  Li  Li7  1  0.737  0.737  0.500  1.0
  Li  Li8  1  0.263  0.263  0.500  1.0
  Li  Li9  1  0.237  0.237  0.000  1.0
  Li  Li10  1  0.763  0.763  0.000  1.0
  Li  Li11  1  0.737  0.263  0.500  1.0
  Li  Li12  1  0.000  0.500  0.413  1.0
  Li  Li13  1  0.500  0.500  0.500  1.0
  V  V14  1  0.000  0.000  0.500  1.0
  V  V15  1  0.500  0.500  0.000  1.0
  N  N16  1  0.000  0.225  0.712  1.0
  N  N17  1  0.275  0.500  0.212  1.0
  N  N18  1  0.500  0.275  0.788  1.0
  N  N19  1  0.000  0.775  0.712  1.0
  N  N20  1  0.500  0.725  0.788  1.0
  N  N21  1  0.775  0.000  0.288  1.0
  N  N22  1  0.725  0.500  0.212  1.0
  N  N23  1  0.225  0.000  0.288  1.0
[/CIF]
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