The structure described by Li3V3MnO8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent V(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent V(1) atoms to form OLi3V3 octahedra that share corners with six equivalent O(1)Li3V3 octahedra and edges with twelve equivalent O(2)Li2MnV2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent V(1), and one Mn(1) atom to form OLi2MnV2 square pyramids that share corners with nine equivalent O(2)Li2MnV2 square pyramids, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(2)Li2MnV2 square pyramids. is represented by the CIF card [CIF]
data_Li3MnV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.390
_cell_length_b   10.390
_cell_length_c   14.699
_cell_angle_alpha   19.376
_cell_angle_beta   19.376
_cell_angle_gamma   33.402
_symmetry_Int_Tables_number   1
_cell_volume   151.195
_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  1.000  0.500  0.500  1.0
  Li  Li1  1  0.500  1.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  1.000  1.000  0.000  1.0
  V  V4  1  0.000  0.500  1.000  1.0
  V  V5  1  0.500  0.000  1.000  1.0
  V  V6  1  0.500  0.500  0.000  1.0
  O  O7  1  0.000  0.000  0.258  1.0
  O  O8  1  0.000  0.526  0.244  1.0
  O  O9  1  0.526  0.000  0.244  1.0
  O  O10  1  1.000  1.000  0.743  1.0
  O  O11  1  0.475  0.475  0.295  1.0
  O  O12  1  1.000  0.474  0.756  1.0
  O  O13  1  0.474  1.000  0.756  1.0
  O  O14  1  0.525  0.525  0.705  1.0
[/CIF]
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The structure described by Li3V3MnO8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent V(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent V(1) atoms to form OLi3V3 octahedra that share corners with six equivalent O(1)Li3V3 octahedra and edges with twelve equivalent O(2)Li2MnV2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent V(1), and one Mn(1) atom to form OLi2MnV2 square pyramids that share corners with nine equivalent O(2)Li2MnV2 square pyramids, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(2)Li2MnV2 square pyramids. is represented by the CIF card [CIF]
data_Li3MnV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.390
_cell_length_b   10.390
_cell_length_c   14.699
_cell_angle_alpha   19.376
_cell_angle_beta   19.376
_cell_angle_gamma   33.402
_symmetry_Int_Tables_number   1
_cell_volume   151.195
_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  1.000  0.500  0.500  1.0
  Li  Li1  1  0.500  1.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  1.000  1.000  0.000  1.0
  V  V4  1  0.000  0.500  1.000  1.0
  V  V5  1  0.500  0.000  1.000  1.0
  V  V6  1  0.500  0.500  0.000  1.0
  O  O7  1  0.000  0.000  0.258  1.0
  O  O8  1  0.000  0.526  0.244  1.0
  O  O9  1  0.526  0.000  0.244  1.0
  O  O10  1  1.000  1.000  0.743  1.0
  O  O11  1  0.475  0.475  0.295  1.0
  O  O12  1  1.000  0.474  0.756  1.0
  O  O13  1  0.474  1.000  0.756  1.0
  O  O14  1  0.525  0.525  0.705  1.0
[/CIF]
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