The material structure described by Li2V4MnNiO12 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted 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 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 Ni(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-61°. 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 Mn(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-62°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)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 in a distorted rectangular see-saw-like geometry to one Li(2), one V(1), one Mn(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one Mn(1) atom. In the third O site, O(3) is bonded to one Li(1), one V(2), one Mn(1), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLiMnVNi tetrahedra. 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 Ni(1) atom. is represented by the CIF card [CIF]
data_Li2MnV4NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.964
_cell_length_b   6.964
_cell_length_c   5.741
_cell_angle_alpha   74.382
_cell_angle_beta   74.382
_cell_angle_gamma   83.345
_symmetry_Int_Tables_number   1
_cell_volume   257.982
_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  0.500  1.0
  Li  Li1  1  0.241  0.759  0.000  1.0
  Mn  Mn2  1  0.913  0.087  0.000  1.0
  V  V3  1  0.796  0.610  0.018  1.0
  V  V4  1  0.603  0.813  0.518  1.0
  V  V5  1  0.390  0.204  0.982  1.0
  V  V6  1  0.187  0.397  0.482  1.0
  Ni  Ni7  1  0.086  0.914  0.500  1.0
  O  O8  1  0.978  0.791  0.895  1.0
  O  O9  1  0.906  0.374  0.071  1.0
  O  O10  1  0.804  0.980  0.402  1.0
  O  O11  1  0.642  0.635  0.815  1.0
  O  O12  1  0.626  0.094  0.929  1.0
  O  O13  1  0.650  0.635  0.311  1.0
  O  O14  1  0.365  0.358  0.185  1.0
  O  O15  1  0.355  0.891  0.593  1.0
  O  O16  1  0.365  0.350  0.689  1.0
  O  O17  1  0.209  0.022  0.105  1.0
  O  O18  1  0.109  0.645  0.407  1.0
  O  O19  1  0.020  0.196  0.598  1.0
[/CIF]
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The material structure described by Li2V4MnNiO12 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted 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 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 Ni(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-61°. 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 Mn(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-62°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)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 in a distorted rectangular see-saw-like geometry to one Li(2), one V(1), one Mn(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one Mn(1) atom. In the third O site, O(3) is bonded to one Li(1), one V(2), one Mn(1), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLiMnVNi tetrahedra. 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 Ni(1) atom. is represented by the CIF card [CIF]
data_Li2MnV4NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.964
_cell_length_b   6.964
_cell_length_c   5.741
_cell_angle_alpha   74.382
_cell_angle_beta   74.382
_cell_angle_gamma   83.345
_symmetry_Int_Tables_number   1
_cell_volume   257.982
_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  0.500  1.0
  Li  Li1  1  0.241  0.759  0.000  1.0
  Mn  Mn2  1  0.913  0.087  0.000  1.0
  V  V3  1  0.796  0.610  0.018  1.0
  V  V4  1  0.603  0.813  0.518  1.0
  V  V5  1  0.390  0.204  0.982  1.0
  V  V6  1  0.187  0.397  0.482  1.0
  Ni  Ni7  1  0.086  0.914  0.500  1.0
  O  O8  1  0.978  0.791  0.895  1.0
  O  O9  1  0.906  0.374  0.071  1.0
  O  O10  1  0.804  0.980  0.402  1.0
  O  O11  1  0.642  0.635  0.815  1.0
  O  O12  1  0.626  0.094  0.929  1.0
  O  O13  1  0.650  0.635  0.311  1.0
  O  O14  1  0.365  0.358  0.185  1.0
  O  O15  1  0.355  0.891  0.593  1.0
  O  O16  1  0.365  0.350  0.689  1.0
  O  O17  1  0.209  0.022  0.105  1.0
  O  O18  1  0.109  0.645  0.407  1.0
  O  O19  1  0.020  0.196  0.598  1.0
[/CIF]
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