The structure described by Li3V4MnO8 is alpha Po-derived structured and 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(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second V site, V(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent V(3), and one Mn(1) atom to form OLi3MnV2 octahedra that share corners with six equivalent O(1)Li3MnV2 octahedra, edges with four equivalent O(3)Li2V4 octahedra, and edges with eight equivalent O(2)Li2MnV3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), one V(2), one V(3), and one Mn(1) atom to form OLi2MnV3 octahedra that share corners with six equivalent O(2)Li2MnV3 octahedra, edges with four equivalent O(2)Li2MnV3 octahedra, edges with four equivalent O(3)Li2V4 octahedra, and edges with four equivalent O(1)Li3MnV2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one V(1), one V(2), and two equivalent V(3) atoms to form OLi2V4 octahedra that share corners with six equivalent O(3)Li2V4 octahedra, edges with four equivalent O(1)Li3MnV2 octahedra, and edges with eight equivalent O(2)Li2MnV3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3MnV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.031
_cell_length_b   6.031
_cell_length_c   6.110
_cell_angle_alpha   59.783
_cell_angle_beta   59.783
_cell_angle_gamma   60.248
_symmetry_Int_Tables_number   1
_cell_volume   156.907
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  V  V4  1  0.500  0.500  0.500  1.0
  V  V5  1  0.000  0.000  0.000  1.0
  V  V6  1  0.500  0.000  0.500  1.0
  V  V7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.751  0.751  0.721  1.0
  O  O9  1  0.244  0.738  0.269  1.0
  O  O10  1  0.738  0.244  0.269  1.0
  O  O11  1  0.249  0.249  0.279  1.0
  O  O12  1  0.258  0.258  0.738  1.0
  O  O13  1  0.756  0.262  0.731  1.0
  O  O14  1  0.262  0.756  0.731  1.0
  O  O15  1  0.742  0.742  0.262  1.0
[/CIF]
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The structure described by Li3V4MnO8 is alpha Po-derived structured and 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(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second V site, V(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent V(3), and one Mn(1) atom to form OLi3MnV2 octahedra that share corners with six equivalent O(1)Li3MnV2 octahedra, edges with four equivalent O(3)Li2V4 octahedra, and edges with eight equivalent O(2)Li2MnV3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), one V(2), one V(3), and one Mn(1) atom to form OLi2MnV3 octahedra that share corners with six equivalent O(2)Li2MnV3 octahedra, edges with four equivalent O(2)Li2MnV3 octahedra, edges with four equivalent O(3)Li2V4 octahedra, and edges with four equivalent O(1)Li3MnV2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one V(1), one V(2), and two equivalent V(3) atoms to form OLi2V4 octahedra that share corners with six equivalent O(3)Li2V4 octahedra, edges with four equivalent O(1)Li3MnV2 octahedra, and edges with eight equivalent O(2)Li2MnV3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3MnV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.031
_cell_length_b   6.031
_cell_length_c   6.110
_cell_angle_alpha   59.783
_cell_angle_beta   59.783
_cell_angle_gamma   60.248
_symmetry_Int_Tables_number   1
_cell_volume   156.907
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  V  V4  1  0.500  0.500  0.500  1.0
  V  V5  1  0.000  0.000  0.000  1.0
  V  V6  1  0.500  0.000  0.500  1.0
  V  V7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.751  0.751  0.721  1.0
  O  O9  1  0.244  0.738  0.269  1.0
  O  O10  1  0.738  0.244  0.269  1.0
  O  O11  1  0.249  0.249  0.279  1.0
  O  O12  1  0.258  0.258  0.738  1.0
  O  O13  1  0.756  0.262  0.731  1.0
  O  O14  1  0.262  0.756  0.731  1.0
  O  O15  1  0.742  0.742  0.262  1.0
[/CIF]
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