The material structure described by Li3VMn2O6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with five equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. V(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. Mn(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one V(1), and two equivalent Mn(1) atoms to form distorted OLi3Mn2V octahedra that share  a cornercorner with one O(1)Li3Mn2V octahedra,  a cornercorner with one O(3)Li3MnV2 octahedra, corners with four equivalent O(2)Li3Mn3 octahedra, edges with four equivalent O(1)Li3Mn2V octahedra, edges with four equivalent O(2)Li3Mn3 octahedra, and edges with four equivalent O(3)Li3MnV2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(2)Li3Mn3 octahedra,  a cornercorner with one O(3)Li3MnV2 octahedra, corners with four equivalent O(1)Li3Mn2V octahedra, edges with four equivalent O(1)Li3Mn2V octahedra, edges with four equivalent O(2)Li3Mn3 octahedra, and edges with four equivalent O(3)Li3MnV2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent V(1), and one Mn(1) atom to form OLi3MnV2 octahedra that share  a cornercorner with one O(1)Li3Mn2V octahedra,  a cornercorner with one O(2)Li3Mn3 octahedra, corners with four equivalent O(3)Li3MnV2 octahedra, edges with four equivalent O(1)Li3Mn2V octahedra, edges with four equivalent O(2)Li3Mn3 octahedra, and edges with four equivalent O(3)Li3MnV2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3Mn2VO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.893
_cell_length_b   5.835
_cell_length_c   7.190
_cell_angle_alpha   102.202
_cell_angle_beta   101.605
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   116.070
_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  0.333  0.167  0.667  1.0
  Li  Li1  1  0.988  0.490  0.977  1.0
  Li  Li2  1  0.678  0.843  0.357  1.0
  Mn  Mn3  1  0.996  0.001  0.993  1.0
  Mn  Mn4  1  0.670  0.332  0.340  1.0
  O  O5  1  0.490  0.767  0.980  1.0
  O  O6  1  0.177  0.566  0.354  1.0
  O  O7  1  0.165  0.101  0.330  1.0
  O  O8  1  0.502  0.232  0.003  1.0
  O  O9  1  0.837  0.429  0.673  1.0
  O  O10  1  0.830  0.905  0.660  1.0
  V  V11  1  0.333  0.667  0.667  1.0
[/CIF]
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The material structure described by Li3VMn2O6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with five equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. V(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. Mn(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one V(1), and two equivalent Mn(1) atoms to form distorted OLi3Mn2V octahedra that share  a cornercorner with one O(1)Li3Mn2V octahedra,  a cornercorner with one O(3)Li3MnV2 octahedra, corners with four equivalent O(2)Li3Mn3 octahedra, edges with four equivalent O(1)Li3Mn2V octahedra, edges with four equivalent O(2)Li3Mn3 octahedra, and edges with four equivalent O(3)Li3MnV2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(2)Li3Mn3 octahedra,  a cornercorner with one O(3)Li3MnV2 octahedra, corners with four equivalent O(1)Li3Mn2V octahedra, edges with four equivalent O(1)Li3Mn2V octahedra, edges with four equivalent O(2)Li3Mn3 octahedra, and edges with four equivalent O(3)Li3MnV2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent V(1), and one Mn(1) atom to form OLi3MnV2 octahedra that share  a cornercorner with one O(1)Li3Mn2V octahedra,  a cornercorner with one O(2)Li3Mn3 octahedra, corners with four equivalent O(3)Li3MnV2 octahedra, edges with four equivalent O(1)Li3Mn2V octahedra, edges with four equivalent O(2)Li3Mn3 octahedra, and edges with four equivalent O(3)Li3MnV2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3Mn2VO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.893
_cell_length_b   5.835
_cell_length_c   7.190
_cell_angle_alpha   102.202
_cell_angle_beta   101.605
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   116.070
_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  0.333  0.167  0.667  1.0
  Li  Li1  1  0.988  0.490  0.977  1.0
  Li  Li2  1  0.678  0.843  0.357  1.0
  Mn  Mn3  1  0.996  0.001  0.993  1.0
  Mn  Mn4  1  0.670  0.332  0.340  1.0
  O  O5  1  0.490  0.767  0.980  1.0
  O  O6  1  0.177  0.566  0.354  1.0
  O  O7  1  0.165  0.101  0.330  1.0
  O  O8  1  0.502  0.232  0.003  1.0
  O  O9  1  0.837  0.429  0.673  1.0
  O  O10  1  0.830  0.905  0.660  1.0
  V  V11  1  0.333  0.667  0.667  1.0
[/CIF]
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