The material structure described by Li2V4MnCoO12 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular 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 Co(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-61°. 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 Co(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 37-60°. 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 Co(1)O6 octahedra. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 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 Co(1) atom to form a mixture of distorted corner and edge-sharing OLiMnVCo 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 Co(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 Co(1) atom. In the fourth O site, O(4) is bonded in a distorted 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 Crystallographic Information File (CIF) [CIF]
data_Li2MnV4CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.945
_cell_length_b   6.945
_cell_length_c   5.762
_cell_angle_alpha   74.879
_cell_angle_beta   74.879
_cell_angle_gamma   83.310
_symmetry_Int_Tables_number   1
_cell_volume   258.625
_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  0.755  0.245  0.500  1.0
  Li  Li1  1  0.247  0.753  0.000  1.0
  Mn  Mn2  1  0.086  0.914  0.500  1.0
  V  V3  1  0.814  0.603  0.019  1.0
  V  V4  1  0.609  0.796  0.522  1.0
  V  V5  1  0.397  0.186  0.981  1.0
  V  V6  1  0.204  0.391  0.478  1.0
  Co  Co7  1  0.915  0.085  0.000  1.0
  O  O8  1  0.984  0.802  0.901  1.0
  O  O9  1  0.892  0.354  0.091  1.0
  O  O10  1  0.789  0.977  0.404  1.0
  O  O11  1  0.635  0.648  0.811  1.0
  O  O12  1  0.646  0.108  0.909  1.0
  O  O13  1  0.634  0.644  0.312  1.0
  O  O14  1  0.352  0.365  0.189  1.0
  O  O15  1  0.372  0.906  0.575  1.0
  O  O16  1  0.355  0.366  0.688  1.0
  O  O17  1  0.198  0.016  0.099  1.0
  O  O18  1  0.094  0.628  0.425  1.0
  O  O19  1  0.023  0.211  0.596  1.0
[/CIF]
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The material structure described by Li2V4MnCoO12 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular 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 Co(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-61°. 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 Co(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 37-60°. 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 Co(1)O6 octahedra. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 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 Co(1) atom to form a mixture of distorted corner and edge-sharing OLiMnVCo 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 Co(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 Co(1) atom. In the fourth O site, O(4) is bonded in a distorted 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 Crystallographic Information File (CIF) [CIF]
data_Li2MnV4CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.945
_cell_length_b   6.945
_cell_length_c   5.762
_cell_angle_alpha   74.879
_cell_angle_beta   74.879
_cell_angle_gamma   83.310
_symmetry_Int_Tables_number   1
_cell_volume   258.625
_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  0.755  0.245  0.500  1.0
  Li  Li1  1  0.247  0.753  0.000  1.0
  Mn  Mn2  1  0.086  0.914  0.500  1.0
  V  V3  1  0.814  0.603  0.019  1.0
  V  V4  1  0.609  0.796  0.522  1.0
  V  V5  1  0.397  0.186  0.981  1.0
  V  V6  1  0.204  0.391  0.478  1.0
  Co  Co7  1  0.915  0.085  0.000  1.0
  O  O8  1  0.984  0.802  0.901  1.0
  O  O9  1  0.892  0.354  0.091  1.0
  O  O10  1  0.789  0.977  0.404  1.0
  O  O11  1  0.635  0.648  0.811  1.0
  O  O12  1  0.646  0.108  0.909  1.0
  O  O13  1  0.634  0.644  0.312  1.0
  O  O14  1  0.352  0.365  0.189  1.0
  O  O15  1  0.372  0.906  0.575  1.0
  O  O16  1  0.355  0.366  0.688  1.0
  O  O17  1  0.198  0.016  0.099  1.0
  O  O18  1  0.094  0.628  0.425  1.0
  O  O19  1  0.023  0.211  0.596  1.0
[/CIF]
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