The compound described by Li2V3MnO8 is Spinel-derived structured and crystallizes in the trigonal R3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, and edges with six equivalent V(1)O6 octahedra. V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Mn(1) is bonded to one O(4) and three equivalent O(3) atoms to form MnO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent V(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded to one Li(2), two equivalent V(1), and one Mn(1) atom to form distorted OLiMnV2 tetrahedra that share corners with two equivalent O(3)LiMnV2 tetrahedra,  a cornercorner with one O(4)MnV3 trigonal pyramid, edges with two equivalent O(3)LiMnV2 tetrahedra, and  an edgeedge with one O(4)MnV3 trigonal pyramid. In the fourth O site, O(4) is bonded to three equivalent V(1) and one Mn(1) atom to form a mixture of distorted corner and edge-sharing OMnV3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.031
_cell_length_b   6.031
_cell_length_c   6.031
_cell_angle_alpha   59.320
_cell_angle_beta   59.315
_cell_angle_gamma   59.321
_symmetry_Int_Tables_number   1
_cell_volume   152.711
_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  0.121  0.121  0.121  1.0
  Li  Li1  1  0.501  0.501  0.501  1.0
  Mn  Mn2  1  0.879  0.879  0.879  1.0
  V  V3  1  0.006  0.491  0.505  1.0
  V  V4  1  0.505  0.006  0.491  1.0
  V  V5  1  0.491  0.505  0.006  1.0
  O  O6  1  0.259  0.259  0.259  1.0
  O  O7  1  0.235  0.266  0.708  1.0
  O  O8  1  0.266  0.708  0.235  1.0
  O  O9  1  0.708  0.235  0.266  1.0
  O  O10  1  0.296  0.760  0.733  1.0
  O  O11  1  0.733  0.296  0.760  1.0
  O  O12  1  0.760  0.733  0.296  1.0
  O  O13  1  0.739  0.739  0.739  1.0
[/CIF]
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The compound described by Li2V3MnO8 is Spinel-derived structured and crystallizes in the trigonal R3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, and edges with six equivalent V(1)O6 octahedra. V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Mn(1) is bonded to one O(4) and three equivalent O(3) atoms to form MnO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent V(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded to one Li(2), two equivalent V(1), and one Mn(1) atom to form distorted OLiMnV2 tetrahedra that share corners with two equivalent O(3)LiMnV2 tetrahedra,  a cornercorner with one O(4)MnV3 trigonal pyramid, edges with two equivalent O(3)LiMnV2 tetrahedra, and  an edgeedge with one O(4)MnV3 trigonal pyramid. In the fourth O site, O(4) is bonded to three equivalent V(1) and one Mn(1) atom to form a mixture of distorted corner and edge-sharing OMnV3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.031
_cell_length_b   6.031
_cell_length_c   6.031
_cell_angle_alpha   59.320
_cell_angle_beta   59.315
_cell_angle_gamma   59.321
_symmetry_Int_Tables_number   1
_cell_volume   152.711
_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  0.121  0.121  0.121  1.0
  Li  Li1  1  0.501  0.501  0.501  1.0
  Mn  Mn2  1  0.879  0.879  0.879  1.0
  V  V3  1  0.006  0.491  0.505  1.0
  V  V4  1  0.505  0.006  0.491  1.0
  V  V5  1  0.491  0.505  0.006  1.0
  O  O6  1  0.259  0.259  0.259  1.0
  O  O7  1  0.235  0.266  0.708  1.0
  O  O8  1  0.266  0.708  0.235  1.0
  O  O9  1  0.708  0.235  0.266  1.0
  O  O10  1  0.296  0.760  0.733  1.0
  O  O11  1  0.733  0.296  0.760  1.0
  O  O12  1  0.760  0.733  0.296  1.0
  O  O13  1  0.739  0.739  0.739  1.0
[/CIF]
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