The compound described by Li2VMnO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. 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 V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. 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(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. 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(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one V(1), and two equivalent Mn(1) atoms to form OLi3Mn2V octahedra that share corners with six equivalent O(1)Li3Mn2V octahedra, edges with four equivalent O(1)Li3Mn2V octahedra, and edges with eight equivalent O(2)Li3MnV2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent V(1), and one Mn(1) atom to form OLi3MnV2 octahedra that share corners with six equivalent O(2)Li3MnV2 octahedra, edges with four equivalent O(2)Li3MnV2 octahedra, and edges with eight equivalent O(1)Li3Mn2V octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li2MnVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.856
_cell_length_b   6.042
_cell_length_c   5.856
_cell_angle_alpha   61.542
_cell_angle_beta   90.315
_cell_angle_gamma   61.531
_symmetry_Int_Tables_number   1
_cell_volume   152.731
_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  0.500  0.000  1.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.500  1.000  0.500  1.0
  Mn  Mn4  1  0.000  1.000  0.500  1.0
  Mn  Mn5  1  0.500  0.500  1.000  1.0
  V  V6  1  1.000  0.000  1.000  1.0
  V  V7  1  1.000  0.500  1.000  1.0
  O  O8  1  0.775  0.988  0.262  1.0
  O  O9  1  0.738  0.512  0.225  1.0
  O  O10  1  0.262  0.488  0.775  1.0
  O  O11  1  0.225  0.012  0.738  1.0
  O  O12  1  0.225  0.020  0.247  1.0
  O  O13  1  0.753  0.480  0.776  1.0
  O  O14  1  0.247  0.520  0.225  1.0
  O  O15  1  0.776  0.980  0.753  1.0
[/CIF]
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The compound described by Li2VMnO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. 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 V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. 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(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. 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(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one V(1), and two equivalent Mn(1) atoms to form OLi3Mn2V octahedra that share corners with six equivalent O(1)Li3Mn2V octahedra, edges with four equivalent O(1)Li3Mn2V octahedra, and edges with eight equivalent O(2)Li3MnV2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent V(1), and one Mn(1) atom to form OLi3MnV2 octahedra that share corners with six equivalent O(2)Li3MnV2 octahedra, edges with four equivalent O(2)Li3MnV2 octahedra, and edges with eight equivalent O(1)Li3Mn2V octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li2MnVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.856
_cell_length_b   6.042
_cell_length_c   5.856
_cell_angle_alpha   61.542
_cell_angle_beta   90.315
_cell_angle_gamma   61.531
_symmetry_Int_Tables_number   1
_cell_volume   152.731
_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  0.500  0.000  1.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.500  1.000  0.500  1.0
  Mn  Mn4  1  0.000  1.000  0.500  1.0
  Mn  Mn5  1  0.500  0.500  1.000  1.0
  V  V6  1  1.000  0.000  1.000  1.0
  V  V7  1  1.000  0.500  1.000  1.0
  O  O8  1  0.775  0.988  0.262  1.0
  O  O9  1  0.738  0.512  0.225  1.0
  O  O10  1  0.262  0.488  0.775  1.0
  O  O11  1  0.225  0.012  0.738  1.0
  O  O12  1  0.225  0.020  0.247  1.0
  O  O13  1  0.753  0.480  0.776  1.0
  O  O14  1  0.247  0.520  0.225  1.0
  O  O15  1  0.776  0.980  0.753  1.0
[/CIF]
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