The crystal structure described by Li3Mn2Ni5O12 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Ni(3)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Mn site, Mn(2) 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 Li(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. There are four inequivalent Ni sites. In the first Ni site, 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 Li(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the fourth Ni site, Ni(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(2), one Ni(1), and one Ni(2) atom to form OLi2MnNi2 square pyramids that share  a cornercorner with one O(1)Li2MnNi2 square pyramid, corners with two equivalent O(3)Li2MnNi2 square pyramids, corners with two equivalent O(6)Li2MnNi2 square pyramids, corners with two equivalent O(2)LiMnNi3 square pyramids, corners with two equivalent O(5)LiMnNi3 square pyramids,  an edgeedge with one O(1)Li2MnNi2 square pyramid,  an edgeedge with one O(4)LiMnNi3 square pyramid, edges with three equivalent O(3)Li2MnNi2 square pyramids, and edges with three equivalent O(6)Li2MnNi2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Mn(1), one Ni(2), one Ni(3), and one Ni(4) atom to form OLiMnNi3 square pyramids that share  a cornercorner with one O(2)LiMnNi3 square pyramid, corners with two equivalent O(1)Li2MnNi2 square pyramids, corners with two equivalent O(6)Li2MnNi2 square pyramids, corners with two equivalent O(4)LiMnNi3 square pyramids, corners with two equivalent O(5)LiMnNi3 square pyramids,  an edgeedge with one O(3)Li2MnNi2 square pyramid,  an edgeedge with one O(2)LiMnNi3 square pyramid, edges with three equivalent O(4)LiMnNi3 square pyramids, and edges with three equivalent O(5)LiMnNi3 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mn(2), one Ni(1), and one Ni(2) atom to form OLi2MnNi2 square pyramids that share  a cornercorner with one O(3)Li2MnNi2 square pyramid, corners with two equivalent O(1)Li2MnNi2 square pyramids, corners with two equivalent O(6)Li2MnNi2 square pyramids, corners with two equivalent O(4)LiMnNi3 square pyramids, corners with two equivalent O(5)LiMnNi3 square pyramids,  an edgeedge with one O(3)Li2MnNi2 square pyramid,  an edgeedge with one O(2)LiMnNi3 square pyramid, edges with three equivalent O(1)Li2MnNi2 square pyramids, and edges with three equivalent O(6)Li2MnNi2 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Mn(1), one Ni(2), one Ni(3), and one Ni(4) atom to form OLiMnNi3 square pyramids that share  a cornercorner with one O(4)LiMnNi3 square pyramid, corners with two equivalent O(3)Li2MnNi2 square pyramids, corners with two equivalent O(6)Li2MnNi2 square pyramids, corners with two equivalent O(2)LiMnNi3 square pyramids, corners with two equivalent O(5)LiMnNi3 square pyramids,  an edgeedge with one O(1)Li2MnNi2 square pyramid,  an edgeedge with one O(4)LiMnNi3 square pyramid, edges with three equivalent O(2)LiMnNi3 square pyramids, and edges with three equivalent O(5)LiMnNi3 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Mn(1), one Ni(2), one Ni(3), and one Ni(4) atom to form OLiMnNi3 square pyramids that share  a cornercorner with one O(5)LiMnNi3 square pyramid, corners with two equivalent O(1)Li2MnNi2 square pyramids, corners with two equivalent O(3)Li2MnNi2 square pyramids, corners with two equivalent O(2)LiMnNi3 square pyramids, corners with two equivalent O(4)LiMnNi3 square pyramids,  an edgeedge with one O(6)Li2MnNi2 square pyramid,  an edgeedge with one O(5)LiMnNi3 square pyramid, edges with three equivalent O(2)LiMnNi3 square pyramids, and edges with three equivalent O(4)LiMnNi3 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(2), one Ni(1), and one Ni(2) atom to form OLi2MnNi2 square pyramids that share  a cornercorner with one O(6)Li2MnNi2 square pyramid, corners with two equivalent O(1)Li2MnNi2 square pyramids, corners with two equivalent O(3)Li2MnNi2 square pyramids, corners with two equivalent O(2)LiMnNi3 square pyramids, corners with two equivalent O(4)LiMnNi3 square pyramids,  an edgeedge with one O(6)Li2MnNi2 square pyramid,  an edgeedge with one O(5)LiMnNi3 square pyramid, edges with three equivalent O(1)Li2MnNi2 square pyramids, and edges with three equivalent O(3)Li2MnNi2 square pyramids. is represented by the CIF card [CIF]
data_Li3Mn2Ni5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.054
_cell_length_b   5.054
_cell_length_c   9.782
_cell_angle_alpha   84.711
_cell_angle_beta   84.711
_cell_angle_gamma   121.474
_symmetry_Int_Tables_number   1
_cell_volume   209.305
_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  0.677  0.827  0.245  1.0
  Li  Li1  1  0.173  0.323  0.755  1.0
  Li  Li2  1  0.083  0.917  0.000  1.0
  Mn  Mn3  1  0.252  0.748  0.500  1.0
  Mn  Mn4  1  0.744  0.256  0.000  1.0
  Ni  Ni5  1  0.420  0.580  0.000  1.0
  Ni  Ni6  1  0.494  0.001  0.754  1.0
  Ni  Ni7  1  0.921  0.079  0.500  1.0
  Ni  Ni8  1  0.999  0.506  0.246  1.0
  Ni  Ni9  1  0.586  0.414  0.500  1.0
  O  O10  1  0.757  0.964  0.889  1.0
  O  O11  1  0.513  0.706  0.614  1.0
  O  O12  1  0.399  0.858  0.111  1.0
  O  O13  1  0.294  0.487  0.386  1.0
  O  O14  1  0.036  0.243  0.111  1.0
  O  O15  1  0.142  0.601  0.889  1.0
  O  O16  1  0.882  0.378  0.614  1.0
  O  O17  1  0.947  0.758  0.389  1.0
  O  O18  1  0.622  0.118  0.386  1.0
  O  O19  1  0.707  0.534  0.108  1.0
  O  O20  1  0.466  0.293  0.892  1.0
  O  O21  1  0.242  0.053  0.611  1.0
[/CIF]
.
The crystal structure described by Li3Mn2Ni5O12 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Ni(3)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Mn site, Mn(2) 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 Li(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. There are four inequivalent Ni sites. In the first Ni site, 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 Li(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the fourth Ni site, Ni(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(2), one Ni(1), and one Ni(2) atom to form OLi2MnNi2 square pyramids that share  a cornercorner with one O(1)Li2MnNi2 square pyramid, corners with two equivalent O(3)Li2MnNi2 square pyramids, corners with two equivalent O(6)Li2MnNi2 square pyramids, corners with two equivalent O(2)LiMnNi3 square pyramids, corners with two equivalent O(5)LiMnNi3 square pyramids,  an edgeedge with one O(1)Li2MnNi2 square pyramid,  an edgeedge with one O(4)LiMnNi3 square pyramid, edges with three equivalent O(3)Li2MnNi2 square pyramids, and edges with three equivalent O(6)Li2MnNi2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Mn(1), one Ni(2), one Ni(3), and one Ni(4) atom to form OLiMnNi3 square pyramids that share  a cornercorner with one O(2)LiMnNi3 square pyramid, corners with two equivalent O(1)Li2MnNi2 square pyramids, corners with two equivalent O(6)Li2MnNi2 square pyramids, corners with two equivalent O(4)LiMnNi3 square pyramids, corners with two equivalent O(5)LiMnNi3 square pyramids,  an edgeedge with one O(3)Li2MnNi2 square pyramid,  an edgeedge with one O(2)LiMnNi3 square pyramid, edges with three equivalent O(4)LiMnNi3 square pyramids, and edges with three equivalent O(5)LiMnNi3 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mn(2), one Ni(1), and one Ni(2) atom to form OLi2MnNi2 square pyramids that share  a cornercorner with one O(3)Li2MnNi2 square pyramid, corners with two equivalent O(1)Li2MnNi2 square pyramids, corners with two equivalent O(6)Li2MnNi2 square pyramids, corners with two equivalent O(4)LiMnNi3 square pyramids, corners with two equivalent O(5)LiMnNi3 square pyramids,  an edgeedge with one O(3)Li2MnNi2 square pyramid,  an edgeedge with one O(2)LiMnNi3 square pyramid, edges with three equivalent O(1)Li2MnNi2 square pyramids, and edges with three equivalent O(6)Li2MnNi2 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Mn(1), one Ni(2), one Ni(3), and one Ni(4) atom to form OLiMnNi3 square pyramids that share  a cornercorner with one O(4)LiMnNi3 square pyramid, corners with two equivalent O(3)Li2MnNi2 square pyramids, corners with two equivalent O(6)Li2MnNi2 square pyramids, corners with two equivalent O(2)LiMnNi3 square pyramids, corners with two equivalent O(5)LiMnNi3 square pyramids,  an edgeedge with one O(1)Li2MnNi2 square pyramid,  an edgeedge with one O(4)LiMnNi3 square pyramid, edges with three equivalent O(2)LiMnNi3 square pyramids, and edges with three equivalent O(5)LiMnNi3 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Mn(1), one Ni(2), one Ni(3), and one Ni(4) atom to form OLiMnNi3 square pyramids that share  a cornercorner with one O(5)LiMnNi3 square pyramid, corners with two equivalent O(1)Li2MnNi2 square pyramids, corners with two equivalent O(3)Li2MnNi2 square pyramids, corners with two equivalent O(2)LiMnNi3 square pyramids, corners with two equivalent O(4)LiMnNi3 square pyramids,  an edgeedge with one O(6)Li2MnNi2 square pyramid,  an edgeedge with one O(5)LiMnNi3 square pyramid, edges with three equivalent O(2)LiMnNi3 square pyramids, and edges with three equivalent O(4)LiMnNi3 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(2), one Ni(1), and one Ni(2) atom to form OLi2MnNi2 square pyramids that share  a cornercorner with one O(6)Li2MnNi2 square pyramid, corners with two equivalent O(1)Li2MnNi2 square pyramids, corners with two equivalent O(3)Li2MnNi2 square pyramids, corners with two equivalent O(2)LiMnNi3 square pyramids, corners with two equivalent O(4)LiMnNi3 square pyramids,  an edgeedge with one O(6)Li2MnNi2 square pyramid,  an edgeedge with one O(5)LiMnNi3 square pyramid, edges with three equivalent O(1)Li2MnNi2 square pyramids, and edges with three equivalent O(3)Li2MnNi2 square pyramids. is represented by the CIF card [CIF]
data_Li3Mn2Ni5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.054
_cell_length_b   5.054
_cell_length_c   9.782
_cell_angle_alpha   84.711
_cell_angle_beta   84.711
_cell_angle_gamma   121.474
_symmetry_Int_Tables_number   1
_cell_volume   209.305
_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  0.677  0.827  0.245  1.0
  Li  Li1  1  0.173  0.323  0.755  1.0
  Li  Li2  1  0.083  0.917  0.000  1.0
  Mn  Mn3  1  0.252  0.748  0.500  1.0
  Mn  Mn4  1  0.744  0.256  0.000  1.0
  Ni  Ni5  1  0.420  0.580  0.000  1.0
  Ni  Ni6  1  0.494  0.001  0.754  1.0
  Ni  Ni7  1  0.921  0.079  0.500  1.0
  Ni  Ni8  1  0.999  0.506  0.246  1.0
  Ni  Ni9  1  0.586  0.414  0.500  1.0
  O  O10  1  0.757  0.964  0.889  1.0
  O  O11  1  0.513  0.706  0.614  1.0
  O  O12  1  0.399  0.858  0.111  1.0
  O  O13  1  0.294  0.487  0.386  1.0
  O  O14  1  0.036  0.243  0.111  1.0
  O  O15  1  0.142  0.601  0.889  1.0
  O  O16  1  0.882  0.378  0.614  1.0
  O  O17  1  0.947  0.758  0.389  1.0
  O  O18  1  0.622  0.118  0.386  1.0
  O  O19  1  0.707  0.534  0.108  1.0
  O  O20  1  0.466  0.293  0.892  1.0
  O  O21  1  0.242  0.053  0.611  1.0
[/CIF]
.