The material described by Li2VMnO4 is Caswellsilverite-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(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second Li site, Li(2) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three 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(2)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 4-8°. V(1) 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 V(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)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 4-8°. In the second Mn site, Mn(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(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(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 one Li(1), two equivalent Li(2), one V(1), one Mn(1), and one Mn(2) atom to form OLi3Mn2V octahedra that share corners with six equivalent O(1)Li3Mn2V octahedra, edges with four equivalent O(1)Li3Mn2V octahedra, edges with four equivalent O(2)Li3MnV2 octahedra, and edges with four equivalent O(3)Li3MnV2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) 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 corners with three equivalent O(2)Li3MnV2 octahedra, corners with three equivalent O(3)Li3MnV2 octahedra,  an edgeedge with one O(2)Li3MnV2 octahedra, edges with three equivalent O(3)Li3MnV2 octahedra, and edges with eight equivalent O(1)Li3Mn2V octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent V(1), and one Mn(2) atom to form OLi3MnV2 octahedra that share corners with three equivalent O(2)Li3MnV2 octahedra, corners with three equivalent O(3)Li3MnV2 octahedra,  an edgeedge with one O(3)Li3MnV2 octahedra, edges with three equivalent O(2)Li3MnV2 octahedra, and edges with eight equivalent O(1)Li3Mn2V octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li2MnVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.917
_cell_length_b   5.310
_cell_length_c   5.349
_cell_angle_alpha   112.770
_cell_angle_beta   89.987
_cell_angle_gamma   89.951
_symmetry_Int_Tables_number   1
_cell_volume   76.400
_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  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  1.000  1.0
  O  O3  1  0.999  0.715  0.238  1.0
  O  O4  1  0.001  0.285  0.761  1.0
  O  O5  1  0.499  0.742  0.734  1.0
  O  O6  1  0.501  0.258  0.266  1.0
  V  V7  1  1.000  0.500  0.500  1.0
[/CIF]
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The material described by Li2VMnO4 is Caswellsilverite-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(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second Li site, Li(2) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three 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(2)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 4-8°. V(1) 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 V(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)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 4-8°. In the second Mn site, Mn(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(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(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 one Li(1), two equivalent Li(2), one V(1), one Mn(1), and one Mn(2) atom to form OLi3Mn2V octahedra that share corners with six equivalent O(1)Li3Mn2V octahedra, edges with four equivalent O(1)Li3Mn2V octahedra, edges with four equivalent O(2)Li3MnV2 octahedra, and edges with four equivalent O(3)Li3MnV2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) 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 corners with three equivalent O(2)Li3MnV2 octahedra, corners with three equivalent O(3)Li3MnV2 octahedra,  an edgeedge with one O(2)Li3MnV2 octahedra, edges with three equivalent O(3)Li3MnV2 octahedra, and edges with eight equivalent O(1)Li3Mn2V octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent V(1), and one Mn(2) atom to form OLi3MnV2 octahedra that share corners with three equivalent O(2)Li3MnV2 octahedra, corners with three equivalent O(3)Li3MnV2 octahedra,  an edgeedge with one O(3)Li3MnV2 octahedra, edges with three equivalent O(2)Li3MnV2 octahedra, and edges with eight equivalent O(1)Li3Mn2V octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li2MnVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.917
_cell_length_b   5.310
_cell_length_c   5.349
_cell_angle_alpha   112.770
_cell_angle_beta   89.987
_cell_angle_gamma   89.951
_symmetry_Int_Tables_number   1
_cell_volume   76.400
_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  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  1.000  1.0
  O  O3  1  0.999  0.715  0.238  1.0
  O  O4  1  0.001  0.285  0.761  1.0
  O  O5  1  0.499  0.742  0.734  1.0
  O  O6  1  0.501  0.258  0.266  1.0
  V  V7  1  1.000  0.500  0.500  1.0
[/CIF]
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