The crystal structure described by Li4Mn5NiO12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form edge-sharing MnO6 octahedra. 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 edges with three equivalent Mn(2)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form edge-sharing MnO6 octahedra. Ni(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NiO6 octahedra that share edges with six equivalent Mn(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Mn(2), and one Ni(1) atom to form distorted OLi2Mn2Ni trigonal bipyramids that share corners with two equivalent O(2)Li2Mn3 trigonal bipyramids, corners with three equivalent O(1)Li2Mn2Ni trigonal bipyramids,  an edgeedge with one O(2)Li2Mn3 trigonal bipyramid, and edges with four equivalent O(1)Li2Mn2Ni trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(3), and two equivalent Mn(1) atoms to form OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(1)Li2Mn2Ni trigonal bipyramids, corners with three equivalent O(2)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(1)Li2Mn2Ni trigonal bipyramid, and edges with four equivalent O(2)Li2Mn3 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Mn(2) and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Li4Mn5NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.131
_cell_length_b   5.131
_cell_length_c   10.252
_cell_angle_alpha   89.731
_cell_angle_beta   89.731
_cell_angle_gamma   120.104
_symmetry_Int_Tables_number   1
_cell_volume   233.487
_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  0.334  0.839  0.751  1.0
  Li  Li1  1  0.161  0.666  0.249  1.0
  Li  Li2  1  0.839  0.334  0.751  1.0
  Li  Li3  1  0.666  0.161  0.249  1.0
  Mn  Mn4  1  0.164  0.836  0.500  1.0
  Mn  Mn5  1  0.337  0.663  0.000  1.0
  Mn  Mn6  1  0.500  0.500  0.500  1.0
  Mn  Mn7  1  0.663  0.337  0.000  1.0
  Mn  Mn8  1  0.836  0.164  0.500  1.0
  Ni  Ni9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.005  0.643  0.896  1.0
  O  O11  1  0.357  0.995  0.104  1.0
  O  O12  1  0.156  0.519  0.608  1.0
  O  O13  1  0.481  0.844  0.392  1.0
  O  O14  1  0.352  0.352  0.902  1.0
  O  O15  1  0.174  0.174  0.406  1.0
  O  O16  1  0.648  0.648  0.098  1.0
  O  O17  1  0.826  0.826  0.594  1.0
  O  O18  1  0.519  0.156  0.608  1.0
  O  O19  1  0.844  0.481  0.392  1.0
  O  O20  1  0.995  0.357  0.104  1.0
  O  O21  1  0.643  0.005  0.896  1.0
[/CIF]
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The crystal structure described by Li4Mn5NiO12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form edge-sharing MnO6 octahedra. 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 edges with three equivalent Mn(2)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form edge-sharing MnO6 octahedra. Ni(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NiO6 octahedra that share edges with six equivalent Mn(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Mn(2), and one Ni(1) atom to form distorted OLi2Mn2Ni trigonal bipyramids that share corners with two equivalent O(2)Li2Mn3 trigonal bipyramids, corners with three equivalent O(1)Li2Mn2Ni trigonal bipyramids,  an edgeedge with one O(2)Li2Mn3 trigonal bipyramid, and edges with four equivalent O(1)Li2Mn2Ni trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(3), and two equivalent Mn(1) atoms to form OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(1)Li2Mn2Ni trigonal bipyramids, corners with three equivalent O(2)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(1)Li2Mn2Ni trigonal bipyramid, and edges with four equivalent O(2)Li2Mn3 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Mn(2) and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Li4Mn5NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.131
_cell_length_b   5.131
_cell_length_c   10.252
_cell_angle_alpha   89.731
_cell_angle_beta   89.731
_cell_angle_gamma   120.104
_symmetry_Int_Tables_number   1
_cell_volume   233.487
_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  0.334  0.839  0.751  1.0
  Li  Li1  1  0.161  0.666  0.249  1.0
  Li  Li2  1  0.839  0.334  0.751  1.0
  Li  Li3  1  0.666  0.161  0.249  1.0
  Mn  Mn4  1  0.164  0.836  0.500  1.0
  Mn  Mn5  1  0.337  0.663  0.000  1.0
  Mn  Mn6  1  0.500  0.500  0.500  1.0
  Mn  Mn7  1  0.663  0.337  0.000  1.0
  Mn  Mn8  1  0.836  0.164  0.500  1.0
  Ni  Ni9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.005  0.643  0.896  1.0
  O  O11  1  0.357  0.995  0.104  1.0
  O  O12  1  0.156  0.519  0.608  1.0
  O  O13  1  0.481  0.844  0.392  1.0
  O  O14  1  0.352  0.352  0.902  1.0
  O  O15  1  0.174  0.174  0.406  1.0
  O  O16  1  0.648  0.648  0.098  1.0
  O  O17  1  0.826  0.826  0.594  1.0
  O  O18  1  0.519  0.156  0.608  1.0
  O  O19  1  0.844  0.481  0.392  1.0
  O  O20  1  0.995  0.357  0.104  1.0
  O  O21  1  0.643  0.005  0.896  1.0
[/CIF]
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