The crystal structure described by LiMg4V3O12 crystallizes in the tetragonal I-42d space group. Li(1) is bonded to four equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, and corners with four equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 74-78°. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second Mg site, Mg(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, and  an edgeedge with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. In the second V site, V(2) is bonded to four equivalent O(1) atoms to form VO4 tetrahedra that share corners with four equivalent Mg(1)O6 octahedra and corners with four equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one V(2) atom. In the second O site, O(2) is bonded to one Li(1), one Mg(1), one Mg(2), and one V(1) atom to form a mixture of distorted corner and edge-sharing OLiMg2V tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(2), and one V(1) atom. is represented by the CIF card [CIF]
data_LiMg4V3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.773
_cell_length_b   10.773
_cell_length_c   10.773
_cell_angle_alpha   142.320
_cell_angle_beta   142.320
_cell_angle_gamma   54.347
_symmetry_Int_Tables_number   1
_cell_volume   464.023
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Mg  Mg2  1  0.975  0.475  0.500  1.0
  Mg  Mg3  1  0.525  0.025  0.500  1.0
  Mg  Mg4  1  0.375  0.367  0.492  1.0
  Mg  Mg5  1  0.117  0.625  0.992  1.0
  Mg  Mg6  1  0.775  0.775  0.000  1.0
  Mg  Mg7  1  0.225  0.225  0.000  1.0
  Mg  Mg8  1  0.875  0.883  0.508  1.0
  Mg  Mg9  1  0.633  0.125  0.008  1.0
  V  V10  1  0.375  0.775  0.900  1.0
  V  V11  1  0.525  0.625  0.400  1.0
  V  V12  1  0.225  0.125  0.600  1.0
  V  V13  1  0.750  0.250  0.500  1.0
  V  V14  1  0.875  0.475  0.100  1.0
  V  V15  1  0.000  0.000  0.000  1.0
  O  O16  1  0.494  0.258  0.343  1.0
  O  O17  1  0.906  0.705  0.222  1.0
  O  O18  1  0.835  0.992  0.736  1.0
  O  O19  1  0.433  0.733  0.278  1.0
  O  O20  1  0.849  0.506  0.764  1.0
  O  O21  1  0.915  0.151  0.657  1.0
  O  O22  1  0.642  0.329  0.769  1.0
  O  O23  1  0.256  0.099  0.264  1.0
  O  O24  1  0.127  0.358  0.687  1.0
  O  O25  1  0.844  0.567  0.300  1.0
  O  O26  1  0.190  0.921  0.813  1.0
  O  O27  1  0.901  0.165  0.157  1.0
  O  O28  1  0.742  0.085  0.236  1.0
  O  O29  1  0.623  0.810  0.731  1.0
  O  O30  1  0.483  0.683  0.778  1.0
  O  O31  1  0.079  0.892  0.269  1.0
  O  O32  1  0.317  0.094  0.800  1.0
  O  O33  1  0.560  0.873  0.231  1.0
  O  O34  1  0.455  0.156  0.722  1.0
  O  O35  1  0.295  0.517  0.200  1.0
  O  O36  1  0.671  0.440  0.313  1.0
  O  O37  1  0.267  0.545  0.700  1.0
  O  O38  1  0.008  0.744  0.843  1.0
  O  O39  1  0.108  0.377  0.187  1.0
[/CIF]
.
The crystal structure described by LiMg4V3O12 crystallizes in the tetragonal I-42d space group. Li(1) is bonded to four equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, and corners with four equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 74-78°. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second Mg site, Mg(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, and  an edgeedge with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. In the second V site, V(2) is bonded to four equivalent O(1) atoms to form VO4 tetrahedra that share corners with four equivalent Mg(1)O6 octahedra and corners with four equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one V(2) atom. In the second O site, O(2) is bonded to one Li(1), one Mg(1), one Mg(2), and one V(1) atom to form a mixture of distorted corner and edge-sharing OLiMg2V tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(2), and one V(1) atom. is represented by the CIF card [CIF]
data_LiMg4V3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.773
_cell_length_b   10.773
_cell_length_c   10.773
_cell_angle_alpha   142.320
_cell_angle_beta   142.320
_cell_angle_gamma   54.347
_symmetry_Int_Tables_number   1
_cell_volume   464.023
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Mg  Mg2  1  0.975  0.475  0.500  1.0
  Mg  Mg3  1  0.525  0.025  0.500  1.0
  Mg  Mg4  1  0.375  0.367  0.492  1.0
  Mg  Mg5  1  0.117  0.625  0.992  1.0
  Mg  Mg6  1  0.775  0.775  0.000  1.0
  Mg  Mg7  1  0.225  0.225  0.000  1.0
  Mg  Mg8  1  0.875  0.883  0.508  1.0
  Mg  Mg9  1  0.633  0.125  0.008  1.0
  V  V10  1  0.375  0.775  0.900  1.0
  V  V11  1  0.525  0.625  0.400  1.0
  V  V12  1  0.225  0.125  0.600  1.0
  V  V13  1  0.750  0.250  0.500  1.0
  V  V14  1  0.875  0.475  0.100  1.0
  V  V15  1  0.000  0.000  0.000  1.0
  O  O16  1  0.494  0.258  0.343  1.0
  O  O17  1  0.906  0.705  0.222  1.0
  O  O18  1  0.835  0.992  0.736  1.0
  O  O19  1  0.433  0.733  0.278  1.0
  O  O20  1  0.849  0.506  0.764  1.0
  O  O21  1  0.915  0.151  0.657  1.0
  O  O22  1  0.642  0.329  0.769  1.0
  O  O23  1  0.256  0.099  0.264  1.0
  O  O24  1  0.127  0.358  0.687  1.0
  O  O25  1  0.844  0.567  0.300  1.0
  O  O26  1  0.190  0.921  0.813  1.0
  O  O27  1  0.901  0.165  0.157  1.0
  O  O28  1  0.742  0.085  0.236  1.0
  O  O29  1  0.623  0.810  0.731  1.0
  O  O30  1  0.483  0.683  0.778  1.0
  O  O31  1  0.079  0.892  0.269  1.0
  O  O32  1  0.317  0.094  0.800  1.0
  O  O33  1  0.560  0.873  0.231  1.0
  O  O34  1  0.455  0.156  0.722  1.0
  O  O35  1  0.295  0.517  0.200  1.0
  O  O36  1  0.671  0.440  0.313  1.0
  O  O37  1  0.267  0.545  0.700  1.0
  O  O38  1  0.008  0.744  0.843  1.0
  O  O39  1  0.108  0.377  0.187  1.0
[/CIF]
.