The crystal structure described by Li4Nb3Fe2Ni3O16 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 Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-66°. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Nb(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-69°. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. 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 Nb(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are two inequivalent Nb sites. In the first Nb site, Nb(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 NbO6 octahedra that share corners with two equivalent Fe(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, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the second Nb site, Nb(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form NbO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms. In the second Fe site, Fe(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Nb(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. 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 Fe(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, edges with four equivalent Nb(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. 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  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. 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(2), one Fe(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), two equivalent Nb(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Nb(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Nb(1), and one Ni(1) atom to form distorted OLiNb2Ni tetrahedra that share corners with four equivalent O(6)LiNbFeNi tetrahedra and  a cornercorner with one O(8)LiFeNi2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(2), one Nb(2), and two equivalent Ni(2) atoms to form a mixture of edge and corner-sharing OLiNbNi2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Nb(1), one Fe(1), and one Ni(1) atom to form distorted OLiNbFeNi tetrahedra that share  a cornercorner with one O(6)LiNbFeNi tetrahedra, corners with two equivalent O(4)LiNb2Ni tetrahedra,  a cornercorner with one O(8)LiFeNi2 trigonal pyramid, and  an edgeedge with one O(6)LiNbFeNi tetrahedra. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Nb(1), and one Fe(2) atom. In the eighth O site, O(8) is bonded to one Li(3), one Fe(1), and two equivalent Ni(2) atoms to form distorted OLiFeNi2 trigonal pyramids that share  a cornercorner with one O(4)LiNb2Ni tetrahedra, corners with two equivalent O(12)LiFeNi2 tetrahedra, corners with two equivalent O(6)LiNbFeNi tetrahedra, and  an edgeedge with one O(5)LiNbNi2 tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(2), one Fe(2), and one Ni(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Nb(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(1), one Fe(2), and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Fe(2), and two equivalent Ni(2) atoms to form OLiFeNi2 tetrahedra that share corners with two equivalent O(5)LiNbNi2 tetrahedra and corners with two equivalent O(8)LiFeNi2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Nb3Fe2Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.010
_cell_length_b   6.010
_cell_length_c   9.796
_cell_angle_alpha   89.162
_cell_angle_beta   89.162
_cell_angle_gamma   60.520
_symmetry_Int_Tables_number   1
_cell_volume   308.015
_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  0.334  0.884  1.0
  Li  Li1  1  0.022  0.022  0.987  1.0
  Li  Li2  1  0.008  0.008  0.505  1.0
  Li  Li3  1  0.668  0.668  0.402  1.0
  Nb  Nb4  1  0.661  0.164  0.215  1.0
  Nb  Nb5  1  0.164  0.661  0.215  1.0
  Nb  Nb6  1  0.825  0.825  0.718  1.0
  Fe  Fe7  1  0.324  0.324  0.512  1.0
  Fe  Fe8  1  0.648  0.648  0.978  1.0
  Ni  Ni9  1  0.174  0.174  0.213  1.0
  Ni  Ni10  1  0.832  0.341  0.713  1.0
  Ni  Ni11  1  0.341  0.832  0.713  1.0
  O  O12  1  0.664  0.148  0.597  1.0
  O  O13  1  0.488  0.488  0.328  1.0
  O  O14  1  0.343  0.343  0.097  1.0
  O  O15  1  0.998  0.998  0.317  1.0
  O  O16  1  0.004  0.004  0.802  1.0
  O  O17  1  0.148  0.664  0.597  1.0
  O  O18  1  0.489  0.039  0.341  1.0
  O  O19  1  0.039  0.489  0.341  1.0
  O  O20  1  0.841  0.841  0.103  1.0
  O  O21  1  0.162  0.162  0.607  1.0
  O  O22  1  0.968  0.528  0.847  1.0
  O  O23  1  0.528  0.968  0.847  1.0
  O  O24  1  0.664  0.664  0.604  1.0
  O  O25  1  0.828  0.328  0.098  1.0
  O  O26  1  0.521  0.521  0.830  1.0
  O  O27  1  0.328  0.828  0.098  1.0
[/CIF]
.
The crystal structure described by Li4Nb3Fe2Ni3O16 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 Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-66°. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Nb(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-69°. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. 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 Nb(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are two inequivalent Nb sites. In the first Nb site, Nb(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 NbO6 octahedra that share corners with two equivalent Fe(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, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the second Nb site, Nb(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form NbO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms. In the second Fe site, Fe(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Nb(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. 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 Fe(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, edges with four equivalent Nb(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. 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  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. 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(2), one Fe(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), two equivalent Nb(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Nb(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Nb(1), and one Ni(1) atom to form distorted OLiNb2Ni tetrahedra that share corners with four equivalent O(6)LiNbFeNi tetrahedra and  a cornercorner with one O(8)LiFeNi2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(2), one Nb(2), and two equivalent Ni(2) atoms to form a mixture of edge and corner-sharing OLiNbNi2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Nb(1), one Fe(1), and one Ni(1) atom to form distorted OLiNbFeNi tetrahedra that share  a cornercorner with one O(6)LiNbFeNi tetrahedra, corners with two equivalent O(4)LiNb2Ni tetrahedra,  a cornercorner with one O(8)LiFeNi2 trigonal pyramid, and  an edgeedge with one O(6)LiNbFeNi tetrahedra. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Nb(1), and one Fe(2) atom. In the eighth O site, O(8) is bonded to one Li(3), one Fe(1), and two equivalent Ni(2) atoms to form distorted OLiFeNi2 trigonal pyramids that share  a cornercorner with one O(4)LiNb2Ni tetrahedra, corners with two equivalent O(12)LiFeNi2 tetrahedra, corners with two equivalent O(6)LiNbFeNi tetrahedra, and  an edgeedge with one O(5)LiNbNi2 tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(2), one Fe(2), and one Ni(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Nb(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(1), one Fe(2), and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Fe(2), and two equivalent Ni(2) atoms to form OLiFeNi2 tetrahedra that share corners with two equivalent O(5)LiNbNi2 tetrahedra and corners with two equivalent O(8)LiFeNi2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Nb3Fe2Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.010
_cell_length_b   6.010
_cell_length_c   9.796
_cell_angle_alpha   89.162
_cell_angle_beta   89.162
_cell_angle_gamma   60.520
_symmetry_Int_Tables_number   1
_cell_volume   308.015
_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  0.334  0.884  1.0
  Li  Li1  1  0.022  0.022  0.987  1.0
  Li  Li2  1  0.008  0.008  0.505  1.0
  Li  Li3  1  0.668  0.668  0.402  1.0
  Nb  Nb4  1  0.661  0.164  0.215  1.0
  Nb  Nb5  1  0.164  0.661  0.215  1.0
  Nb  Nb6  1  0.825  0.825  0.718  1.0
  Fe  Fe7  1  0.324  0.324  0.512  1.0
  Fe  Fe8  1  0.648  0.648  0.978  1.0
  Ni  Ni9  1  0.174  0.174  0.213  1.0
  Ni  Ni10  1  0.832  0.341  0.713  1.0
  Ni  Ni11  1  0.341  0.832  0.713  1.0
  O  O12  1  0.664  0.148  0.597  1.0
  O  O13  1  0.488  0.488  0.328  1.0
  O  O14  1  0.343  0.343  0.097  1.0
  O  O15  1  0.998  0.998  0.317  1.0
  O  O16  1  0.004  0.004  0.802  1.0
  O  O17  1  0.148  0.664  0.597  1.0
  O  O18  1  0.489  0.039  0.341  1.0
  O  O19  1  0.039  0.489  0.341  1.0
  O  O20  1  0.841  0.841  0.103  1.0
  O  O21  1  0.162  0.162  0.607  1.0
  O  O22  1  0.968  0.528  0.847  1.0
  O  O23  1  0.528  0.968  0.847  1.0
  O  O24  1  0.664  0.664  0.604  1.0
  O  O25  1  0.828  0.328  0.098  1.0
  O  O26  1  0.521  0.521  0.830  1.0
  O  O27  1  0.328  0.828  0.098  1.0
[/CIF]
.