The material structure described by Li3MgV8O16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(7) atoms to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with six equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-62°. In the second Li site, Li(2) is bonded to one O(6) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(4)O6 octahedra, and corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. In the third Li site, Li(3) is bonded to one O(2) and three equivalent O(5) atoms to form LiO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and corners with six equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. Mg(1) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form MgO6 octahedra that share corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent V(3)O4 tetrahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent V(4)O6 octahedra. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  an edgeedge with one Mg(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. In the second V site, V(2) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent V(4)O6 octahedra. In the third V site, V(3) is bonded to one O(8) and three equivalent O(4) atoms to form VO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent V(4)O6 octahedra, and corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the fourth V site, V(4) is bonded to one O(6), one O(8), two equivalent O(5), and two equivalent O(7) atoms to form VO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Mg(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with four equivalent V(4)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(2), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3) and three equivalent V(1) atoms. In the third O site, O(3) is bonded to one Li(1) and three equivalent V(1) atoms to form corner-sharing OLiV3 tetrahedra. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(3), and two equivalent V(1) atoms. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mg(1), and two equivalent V(4) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2) and three equivalent V(4) atoms. In the seventh O site, O(7) is bonded to one Li(1), one V(2), and two equivalent V(4) atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one V(3) and three equivalent V(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MgV8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.302
_cell_length_b   10.302
_cell_length_c   10.302
_cell_angle_alpha   33.172
_cell_angle_beta   33.172
_cell_angle_gamma   33.172
_symmetry_Int_Tables_number   1
_cell_volume   291.413
_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
  Li  Li0  1  0.001  0.001  0.001  1.0
  Li  Li1  1  0.625  0.625  0.625  1.0
  Li  Li2  1  0.122  0.122  0.122  1.0
  Mg  Mg3  1  0.813  0.813  0.813  1.0
  V  V4  1  0.073  0.073  0.550  1.0
  V  V5  1  0.315  0.315  0.315  1.0
  V  V6  1  0.500  0.500  0.500  1.0
  V  V7  1  0.073  0.550  0.073  1.0
  V  V8  1  0.550  0.073  0.073  1.0
  V  V9  1  0.571  0.571  0.043  1.0
  V  V10  1  0.043  0.571  0.571  1.0
  V  V11  1  0.571  0.043  0.571  1.0
  O  O12  1  0.964  0.426  0.426  1.0
  O  O13  1  0.426  0.964  0.426  1.0
  O  O14  1  0.193  0.193  0.193  1.0
  O  O15  1  0.426  0.426  0.964  1.0
  O  O16  1  0.930  0.930  0.930  1.0
  O  O17  1  0.697  0.697  0.180  1.0
  O  O18  1  0.180  0.697  0.697  1.0
  O  O19  1  0.697  0.180  0.697  1.0
  O  O20  1  0.921  0.459  0.921  1.0
  O  O21  1  0.459  0.921  0.921  1.0
  O  O22  1  0.689  0.689  0.689  1.0
  O  O23  1  0.921  0.921  0.459  1.0
  O  O24  1  0.207  0.207  0.660  1.0
  O  O25  1  0.435  0.435  0.435  1.0
  O  O26  1  0.660  0.207  0.207  1.0
  O  O27  1  0.207  0.660  0.207  1.0
[/CIF]
.
The material structure described by Li3MgV8O16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(7) atoms to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with six equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-62°. In the second Li site, Li(2) is bonded to one O(6) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(4)O6 octahedra, and corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. In the third Li site, Li(3) is bonded to one O(2) and three equivalent O(5) atoms to form LiO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and corners with six equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. Mg(1) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form MgO6 octahedra that share corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent V(3)O4 tetrahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent V(4)O6 octahedra. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  an edgeedge with one Mg(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. In the second V site, V(2) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent V(4)O6 octahedra. In the third V site, V(3) is bonded to one O(8) and three equivalent O(4) atoms to form VO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent V(4)O6 octahedra, and corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the fourth V site, V(4) is bonded to one O(6), one O(8), two equivalent O(5), and two equivalent O(7) atoms to form VO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Mg(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with four equivalent V(4)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(2), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3) and three equivalent V(1) atoms. In the third O site, O(3) is bonded to one Li(1) and three equivalent V(1) atoms to form corner-sharing OLiV3 tetrahedra. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(3), and two equivalent V(1) atoms. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mg(1), and two equivalent V(4) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2) and three equivalent V(4) atoms. In the seventh O site, O(7) is bonded to one Li(1), one V(2), and two equivalent V(4) atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one V(3) and three equivalent V(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MgV8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.302
_cell_length_b   10.302
_cell_length_c   10.302
_cell_angle_alpha   33.172
_cell_angle_beta   33.172
_cell_angle_gamma   33.172
_symmetry_Int_Tables_number   1
_cell_volume   291.413
_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
  Li  Li0  1  0.001  0.001  0.001  1.0
  Li  Li1  1  0.625  0.625  0.625  1.0
  Li  Li2  1  0.122  0.122  0.122  1.0
  Mg  Mg3  1  0.813  0.813  0.813  1.0
  V  V4  1  0.073  0.073  0.550  1.0
  V  V5  1  0.315  0.315  0.315  1.0
  V  V6  1  0.500  0.500  0.500  1.0
  V  V7  1  0.073  0.550  0.073  1.0
  V  V8  1  0.550  0.073  0.073  1.0
  V  V9  1  0.571  0.571  0.043  1.0
  V  V10  1  0.043  0.571  0.571  1.0
  V  V11  1  0.571  0.043  0.571  1.0
  O  O12  1  0.964  0.426  0.426  1.0
  O  O13  1  0.426  0.964  0.426  1.0
  O  O14  1  0.193  0.193  0.193  1.0
  O  O15  1  0.426  0.426  0.964  1.0
  O  O16  1  0.930  0.930  0.930  1.0
  O  O17  1  0.697  0.697  0.180  1.0
  O  O18  1  0.180  0.697  0.697  1.0
  O  O19  1  0.697  0.180  0.697  1.0
  O  O20  1  0.921  0.459  0.921  1.0
  O  O21  1  0.459  0.921  0.921  1.0
  O  O22  1  0.689  0.689  0.689  1.0
  O  O23  1  0.921  0.921  0.459  1.0
  O  O24  1  0.207  0.207  0.660  1.0
  O  O25  1  0.435  0.435  0.435  1.0
  O  O26  1  0.660  0.207  0.207  1.0
  O  O27  1  0.207  0.660  0.207  1.0
[/CIF]
.