The material described by Li4Nb3V2Ni3O16 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 V(2)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. 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 V(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 61-72°. 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 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 59-63°. 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 51-63°. 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 V(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 range from 50-52°. 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 V(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(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 V site, V(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form VO6 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 50-52°. 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 V(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 51°. 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 distorted 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 V(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 V(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 V(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 corner-sharing OLiNb2Ni tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Nb(2), and two equivalent Ni(2) atoms to form corner-sharing OLiNbNi2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Nb(1), one V(1), and one Ni(1) atom to form OLiNbVNi tetrahedra that share  a cornercorner with one O(6)LiNbVNi tetrahedra, corners with two equivalent O(4)LiNb2Ni tetrahedra, and  an edgeedge with one O(6)LiNbVNi 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 V(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(3), one V(1), and two equivalent Ni(2) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(2), one V(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 V(2), and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one V(2), and two equivalent Ni(2) atoms to form distorted corner-sharing OLiVNi2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Nb3V2Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.054
_cell_length_b   6.054
_cell_length_c   9.742
_cell_angle_alpha   89.921
_cell_angle_beta   89.921
_cell_angle_gamma   60.476
_symmetry_Int_Tables_number   1
_cell_volume   310.722
_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  0.663  0.663  0.116  1.0
  Li  Li1  1  0.980  0.980  0.018  1.0
  Li  Li2  1  0.998  0.998  0.494  1.0
  Li  Li3  1  0.329  0.329  0.596  1.0
  Nb  Nb4  1  0.339  0.837  0.788  1.0
  Nb  Nb5  1  0.837  0.339  0.788  1.0
  Nb  Nb6  1  0.175  0.175  0.278  1.0
  V  V7  1  0.678  0.678  0.497  1.0
  V  V8  1  0.346  0.346  0.023  1.0
  Ni  Ni9  1  0.830  0.830  0.784  1.0
  Ni  Ni10  1  0.184  0.654  0.288  1.0
  Ni  Ni11  1  0.654  0.184  0.288  1.0
  O  O12  1  0.345  0.835  0.406  1.0
  O  O13  1  0.516  0.516  0.665  1.0
  O  O14  1  0.660  0.660  0.900  1.0
  O  O15  1  0.004  0.004  0.682  1.0
  O  O16  1  1.000  1.000  0.202  1.0
  O  O17  1  0.835  0.345  0.406  1.0
  O  O18  1  0.509  0.954  0.657  1.0
  O  O19  1  0.954  0.509  0.657  1.0
  O  O20  1  0.166  0.166  0.895  1.0
  O  O21  1  0.826  0.826  0.414  1.0
  O  O22  1  0.031  0.475  0.155  1.0
  O  O23  1  0.475  0.031  0.155  1.0
  O  O24  1  0.325  0.325  0.401  1.0
  O  O25  1  0.179  0.672  0.897  1.0
  O  O26  1  0.481  0.481  0.153  1.0
  O  O27  1  0.672  0.179  0.897  1.0
[/CIF]
.
The material described by Li4Nb3V2Ni3O16 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 V(2)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. 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 V(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 61-72°. 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 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 59-63°. 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 51-63°. 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 V(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 range from 50-52°. 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 V(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(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 V site, V(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form VO6 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 50-52°. 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 V(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 51°. 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 distorted 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 V(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 V(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 V(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 corner-sharing OLiNb2Ni tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Nb(2), and two equivalent Ni(2) atoms to form corner-sharing OLiNbNi2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Nb(1), one V(1), and one Ni(1) atom to form OLiNbVNi tetrahedra that share  a cornercorner with one O(6)LiNbVNi tetrahedra, corners with two equivalent O(4)LiNb2Ni tetrahedra, and  an edgeedge with one O(6)LiNbVNi 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 V(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(3), one V(1), and two equivalent Ni(2) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(2), one V(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 V(2), and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one V(2), and two equivalent Ni(2) atoms to form distorted corner-sharing OLiVNi2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Nb3V2Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.054
_cell_length_b   6.054
_cell_length_c   9.742
_cell_angle_alpha   89.921
_cell_angle_beta   89.921
_cell_angle_gamma   60.476
_symmetry_Int_Tables_number   1
_cell_volume   310.722
_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  0.663  0.663  0.116  1.0
  Li  Li1  1  0.980  0.980  0.018  1.0
  Li  Li2  1  0.998  0.998  0.494  1.0
  Li  Li3  1  0.329  0.329  0.596  1.0
  Nb  Nb4  1  0.339  0.837  0.788  1.0
  Nb  Nb5  1  0.837  0.339  0.788  1.0
  Nb  Nb6  1  0.175  0.175  0.278  1.0
  V  V7  1  0.678  0.678  0.497  1.0
  V  V8  1  0.346  0.346  0.023  1.0
  Ni  Ni9  1  0.830  0.830  0.784  1.0
  Ni  Ni10  1  0.184  0.654  0.288  1.0
  Ni  Ni11  1  0.654  0.184  0.288  1.0
  O  O12  1  0.345  0.835  0.406  1.0
  O  O13  1  0.516  0.516  0.665  1.0
  O  O14  1  0.660  0.660  0.900  1.0
  O  O15  1  0.004  0.004  0.682  1.0
  O  O16  1  1.000  1.000  0.202  1.0
  O  O17  1  0.835  0.345  0.406  1.0
  O  O18  1  0.509  0.954  0.657  1.0
  O  O19  1  0.954  0.509  0.657  1.0
  O  O20  1  0.166  0.166  0.895  1.0
  O  O21  1  0.826  0.826  0.414  1.0
  O  O22  1  0.031  0.475  0.155  1.0
  O  O23  1  0.475  0.031  0.155  1.0
  O  O24  1  0.325  0.325  0.401  1.0
  O  O25  1  0.179  0.672  0.897  1.0
  O  O26  1  0.481  0.481  0.153  1.0
  O  O27  1  0.672  0.179  0.897  1.0
[/CIF]
.