The crystal structure described by Li2V4MnFeO12 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(6) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-61°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-60°. Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one V(1), one Mn(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OLiMnVFe tetrahedra. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(2), one Mn(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Li2MnV4FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.993
_cell_length_b   6.993
_cell_length_c   5.828
_cell_angle_alpha   74.530
_cell_angle_beta   74.530
_cell_angle_gamma   83.175
_symmetry_Int_Tables_number   1
_cell_volume   264.365
_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  0.757  0.243  0.000  1.0
  Li  Li1  1  0.245  0.755  0.500  1.0
  Mn  Mn2  1  0.088  0.912  0.000  1.0
  V  V3  1  0.810  0.605  0.519  1.0
  V  V4  1  0.610  0.795  0.022  1.0
  V  V5  1  0.395  0.190  0.481  1.0
  V  V6  1  0.205  0.390  0.978  1.0
  Fe  Fe7  1  0.915  0.085  0.500  1.0
  O  O8  1  0.981  0.800  0.402  1.0
  O  O9  1  0.891  0.359  0.592  1.0
  O  O10  1  0.787  0.976  0.908  1.0
  O  O11  1  0.635  0.649  0.311  1.0
  O  O12  1  0.641  0.109  0.408  1.0
  O  O13  1  0.638  0.644  0.815  1.0
  O  O14  1  0.351  0.365  0.689  1.0
  O  O15  1  0.373  0.902  0.075  1.0
  O  O16  1  0.356  0.362  0.185  1.0
  O  O17  1  0.200  0.019  0.598  1.0
  O  O18  1  0.098  0.627  0.925  1.0
  O  O19  1  0.024  0.213  0.092  1.0
[/CIF]
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The crystal structure described by Li2V4MnFeO12 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(6) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-61°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-60°. Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one V(1), one Mn(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OLiMnVFe tetrahedra. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(2), one Mn(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Li2MnV4FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.993
_cell_length_b   6.993
_cell_length_c   5.828
_cell_angle_alpha   74.530
_cell_angle_beta   74.530
_cell_angle_gamma   83.175
_symmetry_Int_Tables_number   1
_cell_volume   264.365
_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  0.757  0.243  0.000  1.0
  Li  Li1  1  0.245  0.755  0.500  1.0
  Mn  Mn2  1  0.088  0.912  0.000  1.0
  V  V3  1  0.810  0.605  0.519  1.0
  V  V4  1  0.610  0.795  0.022  1.0
  V  V5  1  0.395  0.190  0.481  1.0
  V  V6  1  0.205  0.390  0.978  1.0
  Fe  Fe7  1  0.915  0.085  0.500  1.0
  O  O8  1  0.981  0.800  0.402  1.0
  O  O9  1  0.891  0.359  0.592  1.0
  O  O10  1  0.787  0.976  0.908  1.0
  O  O11  1  0.635  0.649  0.311  1.0
  O  O12  1  0.641  0.109  0.408  1.0
  O  O13  1  0.638  0.644  0.815  1.0
  O  O14  1  0.351  0.365  0.689  1.0
  O  O15  1  0.373  0.902  0.075  1.0
  O  O16  1  0.356  0.362  0.185  1.0
  O  O17  1  0.200  0.019  0.598  1.0
  O  O18  1  0.098  0.627  0.925  1.0
  O  O19  1  0.024  0.213  0.092  1.0
[/CIF]
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