The crystal structure described by Li2V2MnO6 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)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, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the second V site, V(2) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with four 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, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form MnO6 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 Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(1), one Mn(1), and one Mn(2) atom to form OLi2Mn2V square pyramids that share corners with two equivalent O(2)Li3Mn2V octahedra,  a cornercorner with one O(6)Li2MnV2 square pyramid,  a cornercorner with one O(3)Li2V3 square pyramid, corners with two equivalent O(1)Li2Mn2V square pyramids, corners with two equivalent O(4)Li2V3 square pyramids, edges with three equivalent O(2)Li3Mn2V octahedra,  an edgeedge with one O(1)Li2Mn2V square pyramid,  an edgeedge with one O(6)Li2MnV2 square pyramid,  an edgeedge with one O(3)Li2V3 square pyramid, and  an edgeedge with one O(4)Li2V3 square pyramid. The corner-sharing octahedral tilt angles range from 2-3°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one V(2), one Mn(1), and one Mn(2) atom to form OLi3Mn2V octahedra that share corners with two equivalent O(2)Li3Mn2V octahedra,  a cornercorner with one O(6)Li2MnV2 square pyramid,  a cornercorner with one O(3)Li2V3 square pyramid, corners with two equivalent O(1)Li2Mn2V square pyramids,  an edgeedge with one O(2)Li3Mn2V octahedra, edges with two equivalent O(6)Li2MnV2 square pyramids, edges with two equivalent O(3)Li2V3 square pyramids, edges with two equivalent O(4)Li2V3 square pyramids, and edges with three equivalent O(1)Li2Mn2V square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one V(1), and two equivalent V(2) atoms to form OLi2V3 square pyramids that share  a cornercorner with one O(2)Li3Mn2V octahedra,  a cornercorner with one O(1)Li2Mn2V square pyramid,  a cornercorner with one O(6)Li2MnV2 square pyramid, corners with two equivalent O(4)Li2V3 square pyramids, edges with two equivalent O(2)Li3Mn2V octahedra,  an edgeedge with one O(1)Li2Mn2V square pyramid,  an edgeedge with one O(3)Li2V3 square pyramid, edges with two equivalent O(6)Li2MnV2 square pyramids, and edges with two equivalent O(4)Li2V3 square pyramids. The corner-sharing octahedral tilt angles are 10°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one V(2), and two equivalent V(1) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(1)Li2Mn2V square pyramids, corners with two equivalent O(3)Li2V3 square pyramids, corners with three equivalent O(6)Li2MnV2 square pyramids, edges with two equivalent O(2)Li3Mn2V octahedra,  an edgeedge with one O(1)Li2Mn2V square pyramid,  an edgeedge with one O(6)Li2MnV2 square pyramid,  an edgeedge with one O(4)Li2V3 square pyramid, and edges with two equivalent O(3)Li2V3 square pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(2), and one Mn(1) atom. In the sixth O site, O(6) is bonded to two equivalent Li(2), one V(1), one V(2), and one Mn(2) atom to form OLi2MnV2 square pyramids that share  a cornercorner with one O(2)Li3Mn2V octahedra,  a cornercorner with one O(1)Li2Mn2V square pyramid,  a cornercorner with one O(6)Li2MnV2 square pyramid,  a cornercorner with one O(3)Li2V3 square pyramid, corners with three equivalent O(4)Li2V3 square pyramids, edges with two equivalent O(2)Li3Mn2V octahedra,  an edgeedge with one O(1)Li2Mn2V square pyramid,  an edgeedge with one O(6)Li2MnV2 square pyramid,  an edgeedge with one O(4)Li2V3 square pyramid, and edges with two equivalent O(3)Li2V3 square pyramids. The corner-sharing octahedral tilt angles are 7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.923
_cell_length_b   6.599
_cell_length_c   6.830
_cell_angle_alpha   72.347
_cell_angle_beta   76.431
_cell_angle_gamma   64.465
_symmetry_Int_Tables_number   1
_cell_volume   227.887
_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  0.749  0.497  0.500  1.0
  Li  Li1  1  0.251  0.503  0.500  1.0
  Li  Li2  1  0.914  0.846  0.161  1.0
  Li  Li3  1  0.086  0.154  0.839  1.0
  Mn  Mn4  1  0.500  0.000  0.500  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  V  V6  1  0.670  0.343  0.164  1.0
  V  V7  1  0.181  0.316  0.158  1.0
  V  V8  1  0.819  0.684  0.842  1.0
  V  V9  1  0.330  0.657  0.836  1.0
  O  O10  1  0.639  0.245  0.469  1.0
  O  O11  1  0.118  0.240  0.480  1.0
  O  O12  1  0.811  0.556  0.161  1.0
  O  O13  1  0.309  0.561  0.147  1.0
  O  O14  1  0.361  0.755  0.531  1.0
  O  O15  1  0.882  0.760  0.520  1.0
  O  O16  1  0.541  0.102  0.196  1.0
  O  O17  1  0.017  0.109  0.158  1.0
  O  O18  1  0.691  0.439  0.853  1.0
  O  O19  1  0.189  0.444  0.839  1.0
  O  O20  1  0.459  0.898  0.804  1.0
  O  O21  1  0.983  0.891  0.842  1.0
[/CIF]
.
The crystal structure described by Li2V2MnO6 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)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, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the second V site, V(2) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with four 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, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form MnO6 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 Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(1), one Mn(1), and one Mn(2) atom to form OLi2Mn2V square pyramids that share corners with two equivalent O(2)Li3Mn2V octahedra,  a cornercorner with one O(6)Li2MnV2 square pyramid,  a cornercorner with one O(3)Li2V3 square pyramid, corners with two equivalent O(1)Li2Mn2V square pyramids, corners with two equivalent O(4)Li2V3 square pyramids, edges with three equivalent O(2)Li3Mn2V octahedra,  an edgeedge with one O(1)Li2Mn2V square pyramid,  an edgeedge with one O(6)Li2MnV2 square pyramid,  an edgeedge with one O(3)Li2V3 square pyramid, and  an edgeedge with one O(4)Li2V3 square pyramid. The corner-sharing octahedral tilt angles range from 2-3°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one V(2), one Mn(1), and one Mn(2) atom to form OLi3Mn2V octahedra that share corners with two equivalent O(2)Li3Mn2V octahedra,  a cornercorner with one O(6)Li2MnV2 square pyramid,  a cornercorner with one O(3)Li2V3 square pyramid, corners with two equivalent O(1)Li2Mn2V square pyramids,  an edgeedge with one O(2)Li3Mn2V octahedra, edges with two equivalent O(6)Li2MnV2 square pyramids, edges with two equivalent O(3)Li2V3 square pyramids, edges with two equivalent O(4)Li2V3 square pyramids, and edges with three equivalent O(1)Li2Mn2V square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one V(1), and two equivalent V(2) atoms to form OLi2V3 square pyramids that share  a cornercorner with one O(2)Li3Mn2V octahedra,  a cornercorner with one O(1)Li2Mn2V square pyramid,  a cornercorner with one O(6)Li2MnV2 square pyramid, corners with two equivalent O(4)Li2V3 square pyramids, edges with two equivalent O(2)Li3Mn2V octahedra,  an edgeedge with one O(1)Li2Mn2V square pyramid,  an edgeedge with one O(3)Li2V3 square pyramid, edges with two equivalent O(6)Li2MnV2 square pyramids, and edges with two equivalent O(4)Li2V3 square pyramids. The corner-sharing octahedral tilt angles are 10°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one V(2), and two equivalent V(1) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(1)Li2Mn2V square pyramids, corners with two equivalent O(3)Li2V3 square pyramids, corners with three equivalent O(6)Li2MnV2 square pyramids, edges with two equivalent O(2)Li3Mn2V octahedra,  an edgeedge with one O(1)Li2Mn2V square pyramid,  an edgeedge with one O(6)Li2MnV2 square pyramid,  an edgeedge with one O(4)Li2V3 square pyramid, and edges with two equivalent O(3)Li2V3 square pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(2), and one Mn(1) atom. In the sixth O site, O(6) is bonded to two equivalent Li(2), one V(1), one V(2), and one Mn(2) atom to form OLi2MnV2 square pyramids that share  a cornercorner with one O(2)Li3Mn2V octahedra,  a cornercorner with one O(1)Li2Mn2V square pyramid,  a cornercorner with one O(6)Li2MnV2 square pyramid,  a cornercorner with one O(3)Li2V3 square pyramid, corners with three equivalent O(4)Li2V3 square pyramids, edges with two equivalent O(2)Li3Mn2V octahedra,  an edgeedge with one O(1)Li2Mn2V square pyramid,  an edgeedge with one O(6)Li2MnV2 square pyramid,  an edgeedge with one O(4)Li2V3 square pyramid, and edges with two equivalent O(3)Li2V3 square pyramids. The corner-sharing octahedral tilt angles are 7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.923
_cell_length_b   6.599
_cell_length_c   6.830
_cell_angle_alpha   72.347
_cell_angle_beta   76.431
_cell_angle_gamma   64.465
_symmetry_Int_Tables_number   1
_cell_volume   227.887
_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  0.749  0.497  0.500  1.0
  Li  Li1  1  0.251  0.503  0.500  1.0
  Li  Li2  1  0.914  0.846  0.161  1.0
  Li  Li3  1  0.086  0.154  0.839  1.0
  Mn  Mn4  1  0.500  0.000  0.500  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  V  V6  1  0.670  0.343  0.164  1.0
  V  V7  1  0.181  0.316  0.158  1.0
  V  V8  1  0.819  0.684  0.842  1.0
  V  V9  1  0.330  0.657  0.836  1.0
  O  O10  1  0.639  0.245  0.469  1.0
  O  O11  1  0.118  0.240  0.480  1.0
  O  O12  1  0.811  0.556  0.161  1.0
  O  O13  1  0.309  0.561  0.147  1.0
  O  O14  1  0.361  0.755  0.531  1.0
  O  O15  1  0.882  0.760  0.520  1.0
  O  O16  1  0.541  0.102  0.196  1.0
  O  O17  1  0.017  0.109  0.158  1.0
  O  O18  1  0.691  0.439  0.853  1.0
  O  O19  1  0.189  0.444  0.839  1.0
  O  O20  1  0.459  0.898  0.804  1.0
  O  O21  1  0.983  0.891  0.842  1.0
[/CIF]
.