The material structure described by Li4MnNi5O12 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 one O(1), one O(2), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. Mn(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share edges with three equivalent Ni(2)O6 octahedra and edges with three equivalent Ni(3)O6 octahedra. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing NiO6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Ni(3)O6 octahedra. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Ni(2)O6 octahedra. In the fourth Ni site, Ni(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing NiO6 octahedra. In the fifth Ni site, Ni(5) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing NiO6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(1), one Ni(2), and one Ni(3) atom to form distorted OLi2MnNi2 square pyramids that share  a cornercorner with one O(1)Li2MnNi2 square pyramid, corners with two equivalent O(5)Li2MnNi2 square pyramids, corners with two equivalent O(3)Li2Ni3 square pyramids,  an edgeedge with one O(1)Li2MnNi2 square pyramid, edges with three equivalent O(5)Li2MnNi2 square pyramids, and  an edgeedge with one O(2)Li2Ni3 trigonal bipyramid. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(4), and one Ni(5) atom to form distorted OLi2Ni3 trigonal bipyramids that share corners with two equivalent O(5)Li2MnNi2 square pyramids, corners with two equivalent O(3)Li2Ni3 square pyramids,  a cornercorner with one O(2)Li2Ni3 trigonal bipyramid,  an edgeedge with one O(1)Li2MnNi2 square pyramid, edges with three equivalent O(3)Li2Ni3 square pyramids, and  an edgeedge with one O(2)Li2Ni3 trigonal bipyramid. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(4), and one Ni(5) atom to form distorted OLi2Ni3 square pyramids that share  a cornercorner with one O(3)Li2Ni3 square pyramid, corners with two equivalent O(1)Li2MnNi2 square pyramids, corners with two equivalent O(2)Li2Ni3 trigonal bipyramids,  an edgeedge with one O(5)Li2MnNi2 square pyramid,  an edgeedge with one O(3)Li2Ni3 square pyramid, and edges with three equivalent O(2)Li2Ni3 trigonal bipyramids. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1), one Ni(4), and one Ni(5) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Mn(1), one Ni(2), and one Ni(3) atom to form distorted OLi2MnNi2 square pyramids that share  a cornercorner with one O(5)Li2MnNi2 square pyramid, corners with two equivalent O(1)Li2MnNi2 square pyramids, corners with two equivalent O(2)Li2Ni3 trigonal bipyramids,  an edgeedge with one O(5)Li2MnNi2 square pyramid,  an edgeedge with one O(3)Li2Ni3 square pyramid, and edges with three equivalent O(1)Li2MnNi2 square pyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mn(1), one Ni(2), and one Ni(3) atom. is represented by the CIF file [CIF]
data_Li4MnNi5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.938
_cell_length_b   4.938
_cell_length_c   10.005
_cell_angle_alpha   89.028
_cell_angle_beta   89.028
_cell_angle_gamma   118.520
_symmetry_Int_Tables_number   1
_cell_volume   214.280
_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  0.858  0.351  0.250  1.0
  Li  Li1  1  0.649  0.142  0.750  1.0
  Li  Li2  1  0.350  0.857  0.249  1.0
  Li  Li3  1  0.143  0.650  0.751  1.0
  Mn  Mn4  1  1.000  0.000  0.000  1.0
  Ni  Ni5  1  0.837  0.163  0.500  1.0
  Ni  Ni6  1  0.335  0.665  0.000  1.0
  Ni  Ni7  1  0.665  0.335  0.000  1.0
  Ni  Ni8  1  0.167  0.833  0.500  1.0
  Ni  Ni9  1  0.499  0.501  0.500  1.0
  O  O10  1  0.975  0.316  0.892  1.0
  O  O11  1  0.684  0.025  0.108  1.0
  O  O12  1  0.846  0.494  0.602  1.0
  O  O13  1  0.464  0.824  0.608  1.0
  O  O14  1  0.506  0.154  0.398  1.0
  O  O15  1  0.838  0.832  0.406  1.0
  O  O16  1  0.176  0.536  0.392  1.0
  O  O17  1  0.316  0.977  0.893  1.0
  O  O18  1  0.673  0.674  0.903  1.0
  O  O19  1  0.023  0.684  0.107  1.0
  O  O20  1  0.326  0.327  0.097  1.0
  O  O21  1  0.168  0.162  0.594  1.0
[/CIF]
.
The material structure described by Li4MnNi5O12 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 one O(1), one O(2), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. Mn(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share edges with three equivalent Ni(2)O6 octahedra and edges with three equivalent Ni(3)O6 octahedra. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing NiO6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Ni(3)O6 octahedra. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Ni(2)O6 octahedra. In the fourth Ni site, Ni(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing NiO6 octahedra. In the fifth Ni site, Ni(5) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing NiO6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(1), one Ni(2), and one Ni(3) atom to form distorted OLi2MnNi2 square pyramids that share  a cornercorner with one O(1)Li2MnNi2 square pyramid, corners with two equivalent O(5)Li2MnNi2 square pyramids, corners with two equivalent O(3)Li2Ni3 square pyramids,  an edgeedge with one O(1)Li2MnNi2 square pyramid, edges with three equivalent O(5)Li2MnNi2 square pyramids, and  an edgeedge with one O(2)Li2Ni3 trigonal bipyramid. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(4), and one Ni(5) atom to form distorted OLi2Ni3 trigonal bipyramids that share corners with two equivalent O(5)Li2MnNi2 square pyramids, corners with two equivalent O(3)Li2Ni3 square pyramids,  a cornercorner with one O(2)Li2Ni3 trigonal bipyramid,  an edgeedge with one O(1)Li2MnNi2 square pyramid, edges with three equivalent O(3)Li2Ni3 square pyramids, and  an edgeedge with one O(2)Li2Ni3 trigonal bipyramid. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(4), and one Ni(5) atom to form distorted OLi2Ni3 square pyramids that share  a cornercorner with one O(3)Li2Ni3 square pyramid, corners with two equivalent O(1)Li2MnNi2 square pyramids, corners with two equivalent O(2)Li2Ni3 trigonal bipyramids,  an edgeedge with one O(5)Li2MnNi2 square pyramid,  an edgeedge with one O(3)Li2Ni3 square pyramid, and edges with three equivalent O(2)Li2Ni3 trigonal bipyramids. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1), one Ni(4), and one Ni(5) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Mn(1), one Ni(2), and one Ni(3) atom to form distorted OLi2MnNi2 square pyramids that share  a cornercorner with one O(5)Li2MnNi2 square pyramid, corners with two equivalent O(1)Li2MnNi2 square pyramids, corners with two equivalent O(2)Li2Ni3 trigonal bipyramids,  an edgeedge with one O(5)Li2MnNi2 square pyramid,  an edgeedge with one O(3)Li2Ni3 square pyramid, and edges with three equivalent O(1)Li2MnNi2 square pyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mn(1), one Ni(2), and one Ni(3) atom. is represented by the CIF file [CIF]
data_Li4MnNi5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.938
_cell_length_b   4.938
_cell_length_c   10.005
_cell_angle_alpha   89.028
_cell_angle_beta   89.028
_cell_angle_gamma   118.520
_symmetry_Int_Tables_number   1
_cell_volume   214.280
_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  0.858  0.351  0.250  1.0
  Li  Li1  1  0.649  0.142  0.750  1.0
  Li  Li2  1  0.350  0.857  0.249  1.0
  Li  Li3  1  0.143  0.650  0.751  1.0
  Mn  Mn4  1  1.000  0.000  0.000  1.0
  Ni  Ni5  1  0.837  0.163  0.500  1.0
  Ni  Ni6  1  0.335  0.665  0.000  1.0
  Ni  Ni7  1  0.665  0.335  0.000  1.0
  Ni  Ni8  1  0.167  0.833  0.500  1.0
  Ni  Ni9  1  0.499  0.501  0.500  1.0
  O  O10  1  0.975  0.316  0.892  1.0
  O  O11  1  0.684  0.025  0.108  1.0
  O  O12  1  0.846  0.494  0.602  1.0
  O  O13  1  0.464  0.824  0.608  1.0
  O  O14  1  0.506  0.154  0.398  1.0
  O  O15  1  0.838  0.832  0.406  1.0
  O  O16  1  0.176  0.536  0.392  1.0
  O  O17  1  0.316  0.977  0.893  1.0
  O  O18  1  0.673  0.674  0.903  1.0
  O  O19  1  0.023  0.684  0.107  1.0
  O  O20  1  0.326  0.327  0.097  1.0
  O  O21  1  0.168  0.162  0.594  1.0
[/CIF]
.