The material described by Li4Nb2Mn3Ni3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted NbO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the second Nb site, Nb(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NbO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Mn site, Mn(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(1), one Mn(2), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(4), one Nb(1), and two equivalent Mn(1) atoms to form distorted OLiMn2Nb tetrahedra that share corners with two equivalent O(4)LiMn2Ni tetrahedra, corners with two equivalent O(6)LiMnNbNi tetrahedra, and edges with two equivalent O(6)LiMnNbNi tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Mn(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Mn(1), and one Ni(1) atom to form distorted OLiMn2Ni tetrahedra that share corners with two equivalent O(2)LiMn2Nb tetrahedra and corners with four equivalent O(6)LiMnNbNi tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Mn(2), and two equivalent Ni(2) atoms to form OLiMnNi2 tetrahedra that share corners with two equivalent O(12)LiNbNi2 tetrahedra and corners with four equivalent O(9)LiMnNbNi trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Nb(1), one Mn(1), and one Ni(1) atom to form distorted OLiMnNbNi tetrahedra that share  a cornercorner with one O(2)LiMn2Nb tetrahedra,  a cornercorner with one O(6)LiMnNbNi tetrahedra, corners with two equivalent O(4)LiMn2Ni tetrahedra,  an edgeedge with one O(2)LiMn2Nb tetrahedra, and  an edgeedge with one O(6)LiMnNbNi tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(2), and two equivalent Mn(1) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(1), and two equivalent Ni(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Nb(2), one Mn(2), and one Ni(2) atom to form distorted OLiMnNbNi trigonal pyramids that share  a cornercorner with one O(12)LiNbNi2 tetrahedra, corners with two equivalent O(5)LiMnNi2 tetrahedra,  a cornercorner with one O(9)LiMnNbNi trigonal pyramid,  an edgeedge with one O(12)LiNbNi2 tetrahedra, and  an edgeedge with one O(9)LiMnNbNi trigonal pyramid. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Mn(2), and two equivalent Ni(2) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(2), one Mn(1), and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Nb(2), and two equivalent Ni(2) atoms to form distorted OLiNbNi2 tetrahedra that share corners with two equivalent O(5)LiMnNi2 tetrahedra, corners with two equivalent O(9)LiMnNbNi trigonal pyramids, and edges with two equivalent O(9)LiMnNbNi trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Mn3Nb2Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.932
_cell_length_b   5.932
_cell_length_c   9.643
_cell_angle_alpha   89.401
_cell_angle_beta   89.401
_cell_angle_gamma   59.469
_symmetry_Int_Tables_number   1
_cell_volume   292.309
_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  0.664  0.664  0.102  1.0
  Li  Li1  1  0.002  0.002  0.011  1.0
  Li  Li2  1  0.004  0.004  0.504  1.0
  Li  Li3  1  0.327  0.327  0.598  1.0
  Mn  Mn4  1  0.340  0.834  0.784  1.0
  Mn  Mn5  1  0.834  0.340  0.784  1.0
  Mn  Mn6  1  0.172  0.172  0.281  1.0
  Nb  Nb7  1  0.670  0.670  0.502  1.0
  Nb  Nb8  1  0.348  0.348  0.014  1.0
  Ni  Ni9  1  0.831  0.831  0.786  1.0
  Ni  Ni10  1  0.169  0.662  0.287  1.0
  Ni  Ni11  1  0.662  0.169  0.287  1.0
  O  O12  1  0.337  0.845  0.405  1.0
  O  O13  1  0.517  0.517  0.670  1.0
  O  O14  1  0.657  0.657  0.890  1.0
  O  O15  1  0.008  0.008  0.692  1.0
  O  O16  1  0.008  0.008  0.196  1.0
  O  O17  1  0.845  0.337  0.405  1.0
  O  O18  1  0.502  0.958  0.661  1.0
  O  O19  1  0.958  0.502  0.661  1.0
  O  O20  1  0.161  0.161  0.895  1.0
  O  O21  1  0.834  0.834  0.419  1.0
  O  O22  1  0.034  0.465  0.156  1.0
  O  O23  1  0.465  0.034  0.156  1.0
  O  O24  1  0.325  0.325  0.390  1.0
  O  O25  1  0.173  0.670  0.904  1.0
  O  O26  1  0.482  0.482  0.146  1.0
  O  O27  1  0.670  0.173  0.904  1.0
[/CIF]
.
The material described by Li4Nb2Mn3Ni3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted NbO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the second Nb site, Nb(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NbO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Mn site, Mn(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(1), one Mn(2), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(4), one Nb(1), and two equivalent Mn(1) atoms to form distorted OLiMn2Nb tetrahedra that share corners with two equivalent O(4)LiMn2Ni tetrahedra, corners with two equivalent O(6)LiMnNbNi tetrahedra, and edges with two equivalent O(6)LiMnNbNi tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Mn(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Mn(1), and one Ni(1) atom to form distorted OLiMn2Ni tetrahedra that share corners with two equivalent O(2)LiMn2Nb tetrahedra and corners with four equivalent O(6)LiMnNbNi tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Mn(2), and two equivalent Ni(2) atoms to form OLiMnNi2 tetrahedra that share corners with two equivalent O(12)LiNbNi2 tetrahedra and corners with four equivalent O(9)LiMnNbNi trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Nb(1), one Mn(1), and one Ni(1) atom to form distorted OLiMnNbNi tetrahedra that share  a cornercorner with one O(2)LiMn2Nb tetrahedra,  a cornercorner with one O(6)LiMnNbNi tetrahedra, corners with two equivalent O(4)LiMn2Ni tetrahedra,  an edgeedge with one O(2)LiMn2Nb tetrahedra, and  an edgeedge with one O(6)LiMnNbNi tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(2), and two equivalent Mn(1) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(1), and two equivalent Ni(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Nb(2), one Mn(2), and one Ni(2) atom to form distorted OLiMnNbNi trigonal pyramids that share  a cornercorner with one O(12)LiNbNi2 tetrahedra, corners with two equivalent O(5)LiMnNi2 tetrahedra,  a cornercorner with one O(9)LiMnNbNi trigonal pyramid,  an edgeedge with one O(12)LiNbNi2 tetrahedra, and  an edgeedge with one O(9)LiMnNbNi trigonal pyramid. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Mn(2), and two equivalent Ni(2) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(2), one Mn(1), and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Nb(2), and two equivalent Ni(2) atoms to form distorted OLiNbNi2 tetrahedra that share corners with two equivalent O(5)LiMnNi2 tetrahedra, corners with two equivalent O(9)LiMnNbNi trigonal pyramids, and edges with two equivalent O(9)LiMnNbNi trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Mn3Nb2Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.932
_cell_length_b   5.932
_cell_length_c   9.643
_cell_angle_alpha   89.401
_cell_angle_beta   89.401
_cell_angle_gamma   59.469
_symmetry_Int_Tables_number   1
_cell_volume   292.309
_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  0.664  0.664  0.102  1.0
  Li  Li1  1  0.002  0.002  0.011  1.0
  Li  Li2  1  0.004  0.004  0.504  1.0
  Li  Li3  1  0.327  0.327  0.598  1.0
  Mn  Mn4  1  0.340  0.834  0.784  1.0
  Mn  Mn5  1  0.834  0.340  0.784  1.0
  Mn  Mn6  1  0.172  0.172  0.281  1.0
  Nb  Nb7  1  0.670  0.670  0.502  1.0
  Nb  Nb8  1  0.348  0.348  0.014  1.0
  Ni  Ni9  1  0.831  0.831  0.786  1.0
  Ni  Ni10  1  0.169  0.662  0.287  1.0
  Ni  Ni11  1  0.662  0.169  0.287  1.0
  O  O12  1  0.337  0.845  0.405  1.0
  O  O13  1  0.517  0.517  0.670  1.0
  O  O14  1  0.657  0.657  0.890  1.0
  O  O15  1  0.008  0.008  0.692  1.0
  O  O16  1  0.008  0.008  0.196  1.0
  O  O17  1  0.845  0.337  0.405  1.0
  O  O18  1  0.502  0.958  0.661  1.0
  O  O19  1  0.958  0.502  0.661  1.0
  O  O20  1  0.161  0.161  0.895  1.0
  O  O21  1  0.834  0.834  0.419  1.0
  O  O22  1  0.034  0.465  0.156  1.0
  O  O23  1  0.465  0.034  0.156  1.0
  O  O24  1  0.325  0.325  0.390  1.0
  O  O25  1  0.173  0.670  0.904  1.0
  O  O26  1  0.482  0.482  0.146  1.0
  O  O27  1  0.670  0.173  0.904  1.0
[/CIF]
.