The material described by Li4NbMn5O12 crystallizes in the monoclinic C2 space group. There are four 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(7); and two equivalent O(9,11) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(12), one O(2), and one O(8) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1); one O(5); and two equivalent O(9,11) atoms. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(12), one O(2), and one O(6) atom. Nb(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form NbO6 octahedra that share edges with three equivalent Mn(2)O6 octahedra and edges with three equivalent Mn(3)O6 octahedra. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(2) atoms to form distorted edge-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share edges with three equivalent Nb(1)O6 octahedra and edges with three equivalent Mn(3)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share edges with three equivalent Nb(1)O6 octahedra and edges with three equivalent Mn(2)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1) and four equivalent O(9,11) atoms to form edge-sharing MnO6 octahedra. In the fifth Mn site, Mn(5) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(2) atoms to form edge-sharing MnO6 octahedra. In the sixth Mn site, Mn(6,8) is bonded to two equivalent O(1) and four equivalent O(9,11) atoms to form distorted edge-sharing MnO6 octahedra. In the seventh Mn site, Mn(7) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(2) atoms to form distorted edge-sharing MnO6 octahedra. There are eleven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1); one Li(3); one Mn(4); and two equivalent Mn(6,8) atoms to form a mixture of corner and edge-sharing OLi2Mn3 square pyramids. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(5), and one Mn(7) atom to form a mixture of corner and edge-sharing OLi2Mn3 square pyramids. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Nb(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Nb(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Nb(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(1), one Mn(2), and one Mn(3) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(1), one Mn(2), and one Mn(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(1), one Mn(2), and one Mn(3) atom. In the ninth O site, O(9,11) is bonded to one Li(1); one Li(3); one Mn(4); and two equivalent Mn(6,8) atoms to form a mixture of corner and edge-sharing OLi2Mn3 square pyramids. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(5), and one Mn(7) atom to form a mixture of corner and edge-sharing OLi2Mn3 square pyramids. In the eleventh O site, O(12) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(5), and one Mn(7) atom to form a mixture of corner and edge-sharing OLi2Mn3 square pyramids. is represented by the CIF card [CIF]
data_Li4Mn5NbO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.256
_cell_length_b   5.255
_cell_length_c   10.640
_cell_angle_alpha   95.105
_cell_angle_beta   95.114
_cell_angle_gamma   116.543
_symmetry_Int_Tables_number   1
_cell_volume   259.125
_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  0.433  0.077  0.291  1.0
  Li  Li1  1  0.923  0.567  0.709  1.0
  Li  Li2  1  0.076  0.432  0.291  1.0
  Li  Li3  1  0.568  0.924  0.709  1.0
  Mn  Mn4  1  0.164  0.836  0.500  1.0
  Mn  Mn5  1  0.666  0.334  0.000  1.0
  Mn  Mn6  1  0.334  0.666  0.000  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  Mn  Mn8  1  0.836  0.164  0.500  1.0
  Nb  Nb9  1  1.000  0.000  0.000  1.0
  O  O10  1  0.157  0.157  0.410  1.0
  O  O11  1  0.843  0.843  0.590  1.0
  O  O12  1  0.305  0.305  0.912  1.0
  O  O13  1  0.695  0.695  0.088  1.0
  O  O14  1  0.663  0.002  0.896  1.0
  O  O15  1  0.998  0.337  0.104  1.0
  O  O16  1  0.002  0.663  0.896  1.0
  O  O17  1  0.337  0.998  0.104  1.0
  O  O18  1  0.593  0.226  0.610  1.0
  O  O19  1  0.774  0.407  0.390  1.0
  O  O20  1  0.227  0.592  0.610  1.0
  O  O21  1  0.408  0.773  0.390  1.0
[/CIF]
.
The material described by Li4NbMn5O12 crystallizes in the monoclinic C2 space group. There are four 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(7); and two equivalent O(9,11) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(12), one O(2), and one O(8) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1); one O(5); and two equivalent O(9,11) atoms. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(12), one O(2), and one O(6) atom. Nb(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form NbO6 octahedra that share edges with three equivalent Mn(2)O6 octahedra and edges with three equivalent Mn(3)O6 octahedra. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(2) atoms to form distorted edge-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share edges with three equivalent Nb(1)O6 octahedra and edges with three equivalent Mn(3)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share edges with three equivalent Nb(1)O6 octahedra and edges with three equivalent Mn(2)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1) and four equivalent O(9,11) atoms to form edge-sharing MnO6 octahedra. In the fifth Mn site, Mn(5) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(2) atoms to form edge-sharing MnO6 octahedra. In the sixth Mn site, Mn(6,8) is bonded to two equivalent O(1) and four equivalent O(9,11) atoms to form distorted edge-sharing MnO6 octahedra. In the seventh Mn site, Mn(7) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(2) atoms to form distorted edge-sharing MnO6 octahedra. There are eleven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1); one Li(3); one Mn(4); and two equivalent Mn(6,8) atoms to form a mixture of corner and edge-sharing OLi2Mn3 square pyramids. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(5), and one Mn(7) atom to form a mixture of corner and edge-sharing OLi2Mn3 square pyramids. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Nb(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Nb(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Nb(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(1), one Mn(2), and one Mn(3) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(1), one Mn(2), and one Mn(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(1), one Mn(2), and one Mn(3) atom. In the ninth O site, O(9,11) is bonded to one Li(1); one Li(3); one Mn(4); and two equivalent Mn(6,8) atoms to form a mixture of corner and edge-sharing OLi2Mn3 square pyramids. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(5), and one Mn(7) atom to form a mixture of corner and edge-sharing OLi2Mn3 square pyramids. In the eleventh O site, O(12) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(5), and one Mn(7) atom to form a mixture of corner and edge-sharing OLi2Mn3 square pyramids. is represented by the CIF card [CIF]
data_Li4Mn5NbO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.256
_cell_length_b   5.255
_cell_length_c   10.640
_cell_angle_alpha   95.105
_cell_angle_beta   95.114
_cell_angle_gamma   116.543
_symmetry_Int_Tables_number   1
_cell_volume   259.125
_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  0.433  0.077  0.291  1.0
  Li  Li1  1  0.923  0.567  0.709  1.0
  Li  Li2  1  0.076  0.432  0.291  1.0
  Li  Li3  1  0.568  0.924  0.709  1.0
  Mn  Mn4  1  0.164  0.836  0.500  1.0
  Mn  Mn5  1  0.666  0.334  0.000  1.0
  Mn  Mn6  1  0.334  0.666  0.000  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  Mn  Mn8  1  0.836  0.164  0.500  1.0
  Nb  Nb9  1  1.000  0.000  0.000  1.0
  O  O10  1  0.157  0.157  0.410  1.0
  O  O11  1  0.843  0.843  0.590  1.0
  O  O12  1  0.305  0.305  0.912  1.0
  O  O13  1  0.695  0.695  0.088  1.0
  O  O14  1  0.663  0.002  0.896  1.0
  O  O15  1  0.998  0.337  0.104  1.0
  O  O16  1  0.002  0.663  0.896  1.0
  O  O17  1  0.337  0.998  0.104  1.0
  O  O18  1  0.593  0.226  0.610  1.0
  O  O19  1  0.774  0.407  0.390  1.0
  O  O20  1  0.227  0.592  0.610  1.0
  O  O21  1  0.408  0.773  0.390  1.0
[/CIF]
.