The material structure described by Li3MgV8O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(4), and two equivalent O(10) atoms to form LiO4 tetrahedra that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(6)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with four equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. In the second Li site, Li(2) is bonded to one O(2), one O(9), and two equivalent O(1) atoms to form LiO4 tetrahedra that share  a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the third Li site, Li(3) is bonded to one O(3), one O(7), and two equivalent O(8) atoms to form LiO4 tetrahedra that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(6)O6 octahedra, corners with three equivalent Mg(1)O6 octahedra, and corners with four equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. Mg(1) is bonded to one O(6), one O(7), two equivalent O(5), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent V(3)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom 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, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the second V site, V(2) is bonded to one O(12), one O(2), two equivalent O(1), and two equivalent O(10) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. In the third V site, V(3) is bonded to one O(11), one O(6), and two equivalent O(5) atoms to form VO4 tetrahedra that share  a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with three equivalent Mg(1)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the fourth V site, V(4) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) 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 fifth V site, V(5) is bonded to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom 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, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. In the sixth V site, V(6) is bonded to one O(11), one O(9), two equivalent O(10), and two equivalent O(8) 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(5)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(2), and one V(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(4), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded to one Li(1), one V(4), and two equivalent V(1) atoms to form distorted corner-sharing OLiV3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one V(3), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(3), and two equivalent V(1) atoms. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mg(1), and two equivalent V(5) atoms. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mg(1), one V(5), and one V(6) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(6), and two equivalent V(5) atoms. In the tenth O site, O(10) is bonded to one Li(1), one V(2), one V(5), and one V(6) atom to form a mixture of distorted corner and edge-sharing OLiV3 tetrahedra. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one V(3), one V(6), and two equivalent V(5) atoms. In the twelfth O site, O(12) is bonded to one Li(1), one V(2), and two equivalent V(5) atoms to form a mixture of distorted corner and edge-sharing OLiV3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MgV8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.998
_cell_length_b   5.998
_cell_length_c   10.321
_cell_angle_alpha   74.184
_cell_angle_beta   74.184
_cell_angle_gamma   60.405
_symmetry_Int_Tables_number   1
_cell_volume   306.398
_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  0.999  0.999  0.001  1.0
  Li  Li1  1  0.628  0.628  0.122  1.0
  Li  Li2  1  0.125  0.125  0.629  1.0
  Mg  Mg3  1  0.814  0.814  0.563  1.0
  V  V4  1  0.561  0.061  0.307  1.0
  V  V5  1  0.311  0.311  0.066  1.0
  V  V6  1  0.501  0.501  0.497  1.0
  V  V7  1  0.063  0.063  0.311  1.0
  V  V8  1  0.061  0.561  0.307  1.0
  V  V9  1  0.053  0.567  0.814  1.0
  V  V10  1  0.567  0.053  0.814  1.0
  V  V11  1  0.563  0.563  0.815  1.0
  O  O12  1  0.416  0.971  0.185  1.0
  O  O13  1  0.423  0.423  0.178  1.0
  O  O14  1  0.196  0.196  0.417  1.0
  O  O15  1  0.971  0.416  0.185  1.0
  O  O16  1  0.929  0.929  0.205  1.0
  O  O17  1  0.169  0.697  0.433  1.0
  O  O18  1  0.697  0.169  0.433  1.0
  O  O19  1  0.698  0.698  0.433  1.0
  O  O20  1  0.919  0.919  0.708  1.0
  O  O21  1  0.928  0.461  0.707  1.0
  O  O22  1  0.702  0.702  0.923  1.0
  O  O23  1  0.461  0.928  0.707  1.0
  O  O24  1  0.653  0.203  0.928  1.0
  O  O25  1  0.427  0.427  0.699  1.0
  O  O26  1  0.203  0.653  0.928  1.0
  O  O27  1  0.210  0.210  0.933  1.0
[/CIF]
.
The material structure described by Li3MgV8O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(4), and two equivalent O(10) atoms to form LiO4 tetrahedra that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(6)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with four equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. In the second Li site, Li(2) is bonded to one O(2), one O(9), and two equivalent O(1) atoms to form LiO4 tetrahedra that share  a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the third Li site, Li(3) is bonded to one O(3), one O(7), and two equivalent O(8) atoms to form LiO4 tetrahedra that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(6)O6 octahedra, corners with three equivalent Mg(1)O6 octahedra, and corners with four equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. Mg(1) is bonded to one O(6), one O(7), two equivalent O(5), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent V(3)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom 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, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the second V site, V(2) is bonded to one O(12), one O(2), two equivalent O(1), and two equivalent O(10) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. In the third V site, V(3) is bonded to one O(11), one O(6), and two equivalent O(5) atoms to form VO4 tetrahedra that share  a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with three equivalent Mg(1)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the fourth V site, V(4) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) 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 fifth V site, V(5) is bonded to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom 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, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. In the sixth V site, V(6) is bonded to one O(11), one O(9), two equivalent O(10), and two equivalent O(8) 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(5)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(2), and one V(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(4), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded to one Li(1), one V(4), and two equivalent V(1) atoms to form distorted corner-sharing OLiV3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one V(3), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(3), and two equivalent V(1) atoms. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mg(1), and two equivalent V(5) atoms. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mg(1), one V(5), and one V(6) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(6), and two equivalent V(5) atoms. In the tenth O site, O(10) is bonded to one Li(1), one V(2), one V(5), and one V(6) atom to form a mixture of distorted corner and edge-sharing OLiV3 tetrahedra. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one V(3), one V(6), and two equivalent V(5) atoms. In the twelfth O site, O(12) is bonded to one Li(1), one V(2), and two equivalent V(5) atoms to form a mixture of distorted corner and edge-sharing OLiV3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MgV8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.998
_cell_length_b   5.998
_cell_length_c   10.321
_cell_angle_alpha   74.184
_cell_angle_beta   74.184
_cell_angle_gamma   60.405
_symmetry_Int_Tables_number   1
_cell_volume   306.398
_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  0.999  0.999  0.001  1.0
  Li  Li1  1  0.628  0.628  0.122  1.0
  Li  Li2  1  0.125  0.125  0.629  1.0
  Mg  Mg3  1  0.814  0.814  0.563  1.0
  V  V4  1  0.561  0.061  0.307  1.0
  V  V5  1  0.311  0.311  0.066  1.0
  V  V6  1  0.501  0.501  0.497  1.0
  V  V7  1  0.063  0.063  0.311  1.0
  V  V8  1  0.061  0.561  0.307  1.0
  V  V9  1  0.053  0.567  0.814  1.0
  V  V10  1  0.567  0.053  0.814  1.0
  V  V11  1  0.563  0.563  0.815  1.0
  O  O12  1  0.416  0.971  0.185  1.0
  O  O13  1  0.423  0.423  0.178  1.0
  O  O14  1  0.196  0.196  0.417  1.0
  O  O15  1  0.971  0.416  0.185  1.0
  O  O16  1  0.929  0.929  0.205  1.0
  O  O17  1  0.169  0.697  0.433  1.0
  O  O18  1  0.697  0.169  0.433  1.0
  O  O19  1  0.698  0.698  0.433  1.0
  O  O20  1  0.919  0.919  0.708  1.0
  O  O21  1  0.928  0.461  0.707  1.0
  O  O22  1  0.702  0.702  0.923  1.0
  O  O23  1  0.461  0.928  0.707  1.0
  O  O24  1  0.653  0.203  0.928  1.0
  O  O25  1  0.427  0.427  0.699  1.0
  O  O26  1  0.203  0.653  0.928  1.0
  O  O27  1  0.210  0.210  0.933  1.0
[/CIF]
.